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/STAT3-f9d91b68/inputs/seq.fa first_line: R R
number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/STAT3-f9d91b68/inputs/seq.fa: 2
curr_seq: _CGUCAUUAGCAGAAUCUCAUU_
curr_seq: _UGAGAUUCUGCUAAUGACGUU_
chainIds_rna: _AB_, chainIds_protein: __
chainId: A, chainSeq: CGUCAUUAGCAGAAUCUCAUU
chainId: B, chainSeq: UGAGAUUCUGCUAAUGACGUU
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 21 nucleotides
chain B contains 21 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: 220
n_atoms_counter: 220
Fraction Of RNA Moves = 1.000000
Fraction Of Protein Moves = 0.000000
RNAStructure::secondStrcWeight = 1.000000
chain: 1: _(((((((((((((((((((.._
chain: 2: _))))))))))))))))))).._
nucl1: 18, chain1: 0, <---> nucl2: 0, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 1, nuclIndex_2: 22
nucl1: 17, chain1: 0, <---> nucl2: 1, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 1, nuclIndex_2: 23
nucl1: 16, chain1: 0, <---> nucl2: 2, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 1, nuclIndex_2: 24
nucl1: 15, chain1: 0, <---> nucl2: 3, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 1, nuclIndex_2: 25
nucl1: 14, chain1: 0, <---> nucl2: 4, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 1, nuclIndex_2: 26
nucl1: 13, chain1: 0, <---> nucl2: 5, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 1, nuclIndex_2: 27
nucl1: 12, chain1: 0, <---> nucl2: 6, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 1, nuclIndex_2: 28
nucl1: 11, chain1: 0, <---> nucl2: 7, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 1, nuclIndex_2: 29
nucl1: 10, chain1: 0, <---> nucl2: 8, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 1, nuclIndex_2: 30
nucl1: 9, chain1: 0, <---> nucl2: 9, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 1, nuclIndex_2: 31
nucl1: 8, chain1: 0, <---> nucl2: 10, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 1, nuclIndex_2: 32
nucl1: 7, chain1: 0, <---> nucl2: 11, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 1, nuclIndex_2: 33
nucl1: 6, chain1: 0, <---> nucl2: 12, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 1, nuclIndex_2: 34
nucl1: 5, chain1: 0, <---> nucl2: 13, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 1, nuclIndex_2: 35
nucl1: 4, chain1: 0, <---> nucl2: 14, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 1, nuclIndex_2: 36
nucl1: 3, chain1: 0, <---> nucl2: 15, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 1, nuclIndex_2: 37
nucl1: 2, chain1: 0, <---> nucl2: 16, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 1, nuclIndex_2: 38
nucl1: 1, chain1: 0, <---> nucl2: 17, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 1, nuclIndex_2: 39
nucl1: 0, chain1: 0, <---> nucl2: 18, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 1, nuclIndex_2: 40
RNAStructure::tertiaryStrcWeight = 1.000000
void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius):
limiting sphere radius value: 42.000000 was provided by the user
EntireStructure::rnaStruct limitingSphereRadius : 42.000000 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/STAT3-f9d91b68/inputs/seq.fa first_line: R R
number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/STAT3-f9d91b68/inputs/seq.fa: 2
curr_seq: _CGUCAUUAGCAGAAUCUCAUU_
curr_seq: _UGAGAUUCUGCUAAUGACGUU_
chainIds_rna: _AB_, chainIds_protein: __
chainId: A, chainSeq: CGUCAUUAGCAGAAUCUCAUU
chainId: B, chainSeq: UGAGAUUCUGCUAAUGACGUU
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 21 nucleotides
chain B contains 21 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: 220
n_atoms_counter: 220
Fraction Of RNA Moves = 1.000000
Fraction Of Protein Moves = 0.000000
RNAStructure::secondStrcWeight = 1.000000
chain: 1: _(((((((((((((((((((.._
chain: 2: _))))))))))))))))))).._
nucl1: 18, chain1: 0, <---> nucl2: 0, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 1, nuclIndex_2: 22
nucl1: 17, chain1: 0, <---> nucl2: 1, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 1, nuclIndex_2: 23
nucl1: 16, chain1: 0, <---> nucl2: 2, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 1, nuclIndex_2: 24
nucl1: 15, chain1: 0, <---> nucl2: 3, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 1, nuclIndex_2: 25
nucl1: 14, chain1: 0, <---> nucl2: 4, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 1, nuclIndex_2: 26
nucl1: 13, chain1: 0, <---> nucl2: 5, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 1, nuclIndex_2: 27
nucl1: 12, chain1: 0, <---> nucl2: 6, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 1, nuclIndex_2: 28
nucl1: 11, chain1: 0, <---> nucl2: 7, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 1, nuclIndex_2: 29
nucl1: 10, chain1: 0, <---> nucl2: 8, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 1, nuclIndex_2: 30
nucl1: 9, chain1: 0, <---> nucl2: 9, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 1, nuclIndex_2: 31
nucl1: 8, chain1: 0, <---> nucl2: 10, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 1, nuclIndex_2: 32
nucl1: 7, chain1: 0, <---> nucl2: 11, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 1, nuclIndex_2: 33
nucl1: 6, chain1: 0, <---> nucl2: 12, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 1, nuclIndex_2: 34
nucl1: 5, chain1: 0, <---> nucl2: 13, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 1, nuclIndex_2: 35
nucl1: 4, chain1: 0, <---> nucl2: 14, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 1, nuclIndex_2: 36
nucl1: 3, chain1: 0, <---> nucl2: 15, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 1, nuclIndex_2: 37
nucl1: 2, chain1: 0, <---> nucl2: 16, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 1, nuclIndex_2: 38
nucl1: 1, chain1: 0, <---> nucl2: 17, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 1, nuclIndex_2: 39
nucl1: 0, chain1: 0, <---> nucl2: 18, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 1, nuclIndex_2: 40
RNAStructure::tertiaryStrcWeight = 1.000000
void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius):
limiting sphere radius value: 42.000000 was provided by the user
EntireStructure::rnaStruct limitingSphereRadius : 42.000000 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/STAT3-f9d91b68/inputs/seq.fa first_line: R R
number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/STAT3-f9d91b68/inputs/seq.fa: 2
curr_seq: _CGUCAUUAGCAGAAUCUCAUU_
curr_seq: _UGAGAUUCUGCUAAUGACGUU_
chainIds_rna: _AB_, chainIds_protein: __
chainId: A, chainSeq: CGUCAUUAGCAGAAUCUCAUU
chainId: B, chainSeq: UGAGAUUCUGCUAAUGACGUU
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 21 nucleotides
chain B contains 21 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: 220
n_atoms_counter: 220
Fraction Of RNA Moves = 1.000000
Fraction Of Protein Moves = 0.000000
RNAStructure::secondStrcWeight = 1.000000
chain: 1: _(((((((((((((((((((.._
chain: 2: _))))))))))))))))))).._
nucl1: 18, chain1: 0, <---> nucl2: 0, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 1, nuclIndex_2: 22
nucl1: 17, chain1: 0, <---> nucl2: 1, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 1, nuclIndex_2: 23
nucl1: 16, chain1: 0, <---> nucl2: 2, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 1, nuclIndex_2: 24
nucl1: 15, chain1: 0, <---> nucl2: 3, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 1, nuclIndex_2: 25
nucl1: 14, chain1: 0, <---> nucl2: 4, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 1, nuclIndex_2: 26
nucl1: 13, chain1: 0, <---> nucl2: 5, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 1, nuclIndex_2: 27
nucl1: 12, chain1: 0, <---> nucl2: 6, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 1, nuclIndex_2: 28
nucl1: 11, chain1: 0, <---> nucl2: 7, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 1, nuclIndex_2: 29
nucl1: 10, chain1: 0, <---> nucl2: 8, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 1, nuclIndex_2: 30
nucl1: 9, chain1: 0, <---> nucl2: 9, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 1, nuclIndex_2: 31
nucl1: 8, chain1: 0, <---> nucl2: 10, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 1, nuclIndex_2: 32
nucl1: 7, chain1: 0, <---> nucl2: 11, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 1, nuclIndex_2: 33
nucl1: 6, chain1: 0, <---> nucl2: 12, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 1, nuclIndex_2: 34
nucl1: 5, chain1: 0, <---> nucl2: 13, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 1, nuclIndex_2: 35
nucl1: 4, chain1: 0, <---> nucl2: 14, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 1, nuclIndex_2: 36
nucl1: 3, chain1: 0, <---> nucl2: 15, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 1, nuclIndex_2: 37
nucl1: 2, chain1: 0, <---> nucl2: 16, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 1, nuclIndex_2: 38
nucl1: 1, chain1: 0, <---> nucl2: 17, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 1, nuclIndex_2: 39
nucl1: 0, chain1: 0, <---> nucl2: 18, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 1, nuclIndex_2: 40
RNAStructure::tertiaryStrcWeight = 1.000000
void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius):
limiting sphere radius value: 42.000000 was provided by the user
EntireStructure::rnaStruct limitingSphereRadius : 42.000000 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/STAT3-f9d91b68/inputs/seq.fa first_line: R R
number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/STAT3-f9d91b68/inputs/seq.fa: 2
curr_seq: _CGUCAUUAGCAGAAUCUCAUU_
curr_seq: _UGAGAUUCUGCUAAUGACGUU_
chainIds_rna: _AB_, chainIds_protein: __
chainId: A, chainSeq: CGUCAUUAGCAGAAUCUCAUU
chainId: B, chainSeq: UGAGAUUCUGCUAAUGACGUU
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 21 nucleotides
chain B contains 21 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: 220
n_atoms_counter: 220
Fraction Of RNA Moves = 1.000000
Fraction Of Protein Moves = 0.000000
RNAStructure::secondStrcWeight = 1.000000
chain: 1: _(((((((((((((((((((.._
chain: 2: _))))))))))))))))))).._
nucl1: 18, chain1: 0, <---> nucl2: 0, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 1, nuclIndex_2: 22
nucl1: 17, chain1: 0, <---> nucl2: 1, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 1, nuclIndex_2: 23
nucl1: 16, chain1: 0, <---> nucl2: 2, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 1, nuclIndex_2: 24
nucl1: 15, chain1: 0, <---> nucl2: 3, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 1, nuclIndex_2: 25
nucl1: 14, chain1: 0, <---> nucl2: 4, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 1, nuclIndex_2: 26
nucl1: 13, chain1: 0, <---> nucl2: 5, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 1, nuclIndex_2: 27
nucl1: 12, chain1: 0, <---> nucl2: 6, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 1, nuclIndex_2: 28
nucl1: 11, chain1: 0, <---> nucl2: 7, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 1, nuclIndex_2: 29
nucl1: 10, chain1: 0, <---> nucl2: 8, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 1, nuclIndex_2: 30
nucl1: 9, chain1: 0, <---> nucl2: 9, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 1, nuclIndex_2: 31
nucl1: 8, chain1: 0, <---> nucl2: 10, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 1, nuclIndex_2: 32
nucl1: 7, chain1: 0, <---> nucl2: 11, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 1, nuclIndex_2: 33
nucl1: 6, chain1: 0, <---> nucl2: 12, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 1, nuclIndex_2: 34
nucl1: 5, chain1: 0, <---> nucl2: 13, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 1, nuclIndex_2: 35
nucl1: 4, chain1: 0, <---> nucl2: 14, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 1, nuclIndex_2: 36
nucl1: 3, chain1: 0, <---> nucl2: 15, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 1, nuclIndex_2: 37
nucl1: 2, chain1: 0, <---> nucl2: 16, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 1, nuclIndex_2: 38
nucl1: 1, chain1: 0, <---> nucl2: 17, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 1, nuclIndex_2: 39
nucl1: 0, chain1: 0, <---> nucl2: 18, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 1, nuclIndex_2: 40
RNAStructure::tertiaryStrcWeight = 1.000000
void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius):
limiting sphere radius value: 42.000000 was provided by the user
EntireStructure::rnaStruct limitingSphereRadius : 42.000000 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/STAT3-f9d91b68/inputs/seq.fa first_line: R R
number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/STAT3-f9d91b68/inputs/seq.fa: 2
curr_seq: _CGUCAUUAGCAGAAUCUCAUU_
curr_seq: _UGAGAUUCUGCUAAUGACGUU_
chainIds_rna: _AB_, chainIds_protein: __
chainId: A, chainSeq: CGUCAUUAGCAGAAUCUCAUU
chainId: B, chainSeq: UGAGAUUCUGCUAAUGACGUU
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 21 nucleotides
chain B contains 21 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: 220
n_atoms_counter: 220
Fraction Of RNA Moves = 1.000000
Fraction Of Protein Moves = 0.000000
RNAStructure::secondStrcWeight = 1.000000
chain: 1: _(((((((((((((((((((.._
chain: 2: _))))))))))))))))))).._
nucl1: 18, chain1: 0, <---> nucl2: 0, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 1, nuclIndex_2: 22
nucl1: 17, chain1: 0, <---> nucl2: 1, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 1, nuclIndex_2: 23
nucl1: 16, chain1: 0, <---> nucl2: 2, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 1, nuclIndex_2: 24
nucl1: 15, chain1: 0, <---> nucl2: 3, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 1, nuclIndex_2: 25
nucl1: 14, chain1: 0, <---> nucl2: 4, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 1, nuclIndex_2: 26
nucl1: 13, chain1: 0, <---> nucl2: 5, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 1, nuclIndex_2: 27
nucl1: 12, chain1: 0, <---> nucl2: 6, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 1, nuclIndex_2: 28
nucl1: 11, chain1: 0, <---> nucl2: 7, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 1, nuclIndex_2: 29
nucl1: 10, chain1: 0, <---> nucl2: 8, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 1, nuclIndex_2: 30
nucl1: 9, chain1: 0, <---> nucl2: 9, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 1, nuclIndex_2: 31
nucl1: 8, chain1: 0, <---> nucl2: 10, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 1, nuclIndex_2: 32
nucl1: 7, chain1: 0, <---> nucl2: 11, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 1, nuclIndex_2: 33
nucl1: 6, chain1: 0, <---> nucl2: 12, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 1, nuclIndex_2: 34
nucl1: 5, chain1: 0, <---> nucl2: 13, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 1, nuclIndex_2: 35
nucl1: 4, chain1: 0, <---> nucl2: 14, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 1, nuclIndex_2: 36
nucl1: 3, chain1: 0, <---> nucl2: 15, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 1, nuclIndex_2: 37
nucl1: 2, chain1: 0, <---> nucl2: 16, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 1, nuclIndex_2: 38
nucl1: 1, chain1: 0, <---> nucl2: 17, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 1, nuclIndex_2: 39
nucl1: 0, chain1: 0, <---> nucl2: 18, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 1, nuclIndex_2: 40
RNAStructure::tertiaryStrcWeight = 1.000000
void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius):
limiting sphere radius value: 42.000000 was provided by the user
EntireStructure::rnaStruct limitingSphereRadius : 42.000000 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/STAT3-f9d91b68/inputs/seq.fa first_line: R R
number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/STAT3-f9d91b68/inputs/seq.fa: 2
curr_seq: _CGUCAUUAGCAGAAUCUCAUU_
curr_seq: _UGAGAUUCUGCUAAUGACGUU_
chainIds_rna: _AB_, chainIds_protein: __
chainId: A, chainSeq: CGUCAUUAGCAGAAUCUCAUU
chainId: B, chainSeq: UGAGAUUCUGCUAAUGACGUU
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 21 nucleotides
chain B contains 21 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: 220
n_atoms_counter: 220
Fraction Of RNA Moves = 1.000000
Fraction Of Protein Moves = 0.000000
RNAStructure::secondStrcWeight = 1.000000
chain: 1: _(((((((((((((((((((.._
chain: 2: _))))))))))))))))))).._
nucl1: 18, chain1: 0, <---> nucl2: 0, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 1, nuclIndex_2: 22
nucl1: 17, chain1: 0, <---> nucl2: 1, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 1, nuclIndex_2: 23
nucl1: 16, chain1: 0, <---> nucl2: 2, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 1, nuclIndex_2: 24
nucl1: 15, chain1: 0, <---> nucl2: 3, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 1, nuclIndex_2: 25
nucl1: 14, chain1: 0, <---> nucl2: 4, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 1, nuclIndex_2: 26
nucl1: 13, chain1: 0, <---> nucl2: 5, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 1, nuclIndex_2: 27
nucl1: 12, chain1: 0, <---> nucl2: 6, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 1, nuclIndex_2: 28
nucl1: 11, chain1: 0, <---> nucl2: 7, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 1, nuclIndex_2: 29
nucl1: 10, chain1: 0, <---> nucl2: 8, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 1, nuclIndex_2: 30
nucl1: 9, chain1: 0, <---> nucl2: 9, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 1, nuclIndex_2: 31
nucl1: 8, chain1: 0, <---> nucl2: 10, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 1, nuclIndex_2: 32
nucl1: 7, chain1: 0, <---> nucl2: 11, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 1, nuclIndex_2: 33
nucl1: 6, chain1: 0, <---> nucl2: 12, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 1, nuclIndex_2: 34
nucl1: 5, chain1: 0, <---> nucl2: 13, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 1, nuclIndex_2: 35
nucl1: 4, chain1: 0, <---> nucl2: 14, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 1, nuclIndex_2: 36
nucl1: 3, chain1: 0, <---> nucl2: 15, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 1, nuclIndex_2: 37
nucl1: 2, chain1: 0, <---> nucl2: 16, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 1, nuclIndex_2: 38
nucl1: 1, chain1: 0, <---> nucl2: 17, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 1, nuclIndex_2: 39
nucl1: 0, chain1: 0, <---> nucl2: 18, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 1, nuclIndex_2: 40
RNAStructure::tertiaryStrcWeight = 1.000000
void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius):
limiting sphere radius value: 42.000000 was provided by the user
EntireStructure::rnaStruct limitingSphereRadius : 42.000000 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/STAT3-f9d91b68/inputs/seq.fa first_line: R R
number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/STAT3-f9d91b68/inputs/seq.fa: 2
curr_seq: _CGUCAUUAGCAGAAUCUCAUU_
curr_seq: _UGAGAUUCUGCUAAUGACGUU_
chainIds_rna: _AB_, chainIds_protein: __
chainId: A, chainSeq: CGUCAUUAGCAGAAUCUCAUU
chainId: B, chainSeq: UGAGAUUCUGCUAAUGACGUU
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 21 nucleotides
chain B contains 21 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: 220
n_atoms_counter: 220
Fraction Of RNA Moves = 1.000000
Fraction Of Protein Moves = 0.000000
RNAStructure::secondStrcWeight = 1.000000
chain: 1: _(((((((((((((((((((.._
chain: 2: _))))))))))))))))))).._
nucl1: 18, chain1: 0, <---> nucl2: 0, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 1, nuclIndex_2: 22
nucl1: 17, chain1: 0, <---> nucl2: 1, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 1, nuclIndex_2: 23
nucl1: 16, chain1: 0, <---> nucl2: 2, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 1, nuclIndex_2: 24
nucl1: 15, chain1: 0, <---> nucl2: 3, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 1, nuclIndex_2: 25
nucl1: 14, chain1: 0, <---> nucl2: 4, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 1, nuclIndex_2: 26
nucl1: 13, chain1: 0, <---> nucl2: 5, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 1, nuclIndex_2: 27
nucl1: 12, chain1: 0, <---> nucl2: 6, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 1, nuclIndex_2: 28
nucl1: 11, chain1: 0, <---> nucl2: 7, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 1, nuclIndex_2: 29
nucl1: 10, chain1: 0, <---> nucl2: 8, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 1, nuclIndex_2: 30
nucl1: 9, chain1: 0, <---> nucl2: 9, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 1, nuclIndex_2: 31
nucl1: 8, chain1: 0, <---> nucl2: 10, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 1, nuclIndex_2: 32
nucl1: 7, chain1: 0, <---> nucl2: 11, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 1, nuclIndex_2: 33
nucl1: 6, chain1: 0, <---> nucl2: 12, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 1, nuclIndex_2: 34
nucl1: 5, chain1: 0, <---> nucl2: 13, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 1, nuclIndex_2: 35
nucl1: 4, chain1: 0, <---> nucl2: 14, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 1, nuclIndex_2: 36
nucl1: 3, chain1: 0, <---> nucl2: 15, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 1, nuclIndex_2: 37
nucl1: 2, chain1: 0, <---> nucl2: 16, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 1, nuclIndex_2: 38
nucl1: 1, chain1: 0, <---> nucl2: 17, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 1, nuclIndex_2: 39
nucl1: 0, chain1: 0, <---> nucl2: 18, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 1, nuclIndex_2: 40
RNAStructure::tertiaryStrcWeight = 1.000000
void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius):
limiting sphere radius value: 42.000000 was provided by the user
EntireStructure::rnaStruct limitingSphereRadius : 42.000000 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/STAT3-f9d91b68/inputs/seq.fa first_line: R R
number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/STAT3-f9d91b68/inputs/seq.fa: 2
curr_seq: _CGUCAUUAGCAGAAUCUCAUU_
curr_seq: _UGAGAUUCUGCUAAUGACGUU_
chainIds_rna: _AB_, chainIds_protein: __
chainId: A, chainSeq: CGUCAUUAGCAGAAUCUCAUU
chainId: B, chainSeq: UGAGAUUCUGCUAAUGACGUU
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 21 nucleotides
chain B contains 21 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: 220
n_atoms_counter: 220
Fraction Of RNA Moves = 1.000000
Fraction Of Protein Moves = 0.000000
RNAStructure::secondStrcWeight = 1.000000
chain: 1: _(((((((((((((((((((.._
chain: 2: _))))))))))))))))))).._
nucl1: 18, chain1: 0, <---> nucl2: 0, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 1, nuclIndex_2: 22
nucl1: 17, chain1: 0, <---> nucl2: 1, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 1, nuclIndex_2: 23
nucl1: 16, chain1: 0, <---> nucl2: 2, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 1, nuclIndex_2: 24
nucl1: 15, chain1: 0, <---> nucl2: 3, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 1, nuclIndex_2: 25
nucl1: 14, chain1: 0, <---> nucl2: 4, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 1, nuclIndex_2: 26
nucl1: 13, chain1: 0, <---> nucl2: 5, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 1, nuclIndex_2: 27
nucl1: 12, chain1: 0, <---> nucl2: 6, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 1, nuclIndex_2: 28
nucl1: 11, chain1: 0, <---> nucl2: 7, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 1, nuclIndex_2: 29
nucl1: 10, chain1: 0, <---> nucl2: 8, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 1, nuclIndex_2: 30
nucl1: 9, chain1: 0, <---> nucl2: 9, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 1, nuclIndex_2: 31
nucl1: 8, chain1: 0, <---> nucl2: 10, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 1, nuclIndex_2: 32
nucl1: 7, chain1: 0, <---> nucl2: 11, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 1, nuclIndex_2: 33
nucl1: 6, chain1: 0, <---> nucl2: 12, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 1, nuclIndex_2: 34
nucl1: 5, chain1: 0, <---> nucl2: 13, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 1, nuclIndex_2: 35
nucl1: 4, chain1: 0, <---> nucl2: 14, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 1, nuclIndex_2: 36
nucl1: 3, chain1: 0, <---> nucl2: 15, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 1, nuclIndex_2: 37
nucl1: 2, chain1: 0, <---> nucl2: 16, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 1, nuclIndex_2: 38
nucl1: 1, chain1: 0, <---> nucl2: 17, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 1, nuclIndex_2: 39
nucl1: 0, chain1: 0, <---> nucl2: 18, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 1, nuclIndex_2: 40
RNAStructure::tertiaryStrcWeight = 1.000000
void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius):
limiting sphere radius value: 42.000000 was provided by the user
EntireStructure::rnaStruct limitingSphereRadius : 42.000000 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/STAT3-f9d91b68/inputs/seq.fa first_line: R R
number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/STAT3-f9d91b68/inputs/seq.fa: 2
curr_seq: _CGUCAUUAGCAGAAUCUCAUU_
curr_seq: _UGAGAUUCUGCUAAUGACGUU_
chainIds_rna: _AB_, chainIds_protein: __
chainId: A, chainSeq: CGUCAUUAGCAGAAUCUCAUU
chainId: B, chainSeq: UGAGAUUCUGCUAAUGACGUU
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 21 nucleotides
chain B contains 21 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: 220
n_atoms_counter: 220
Fraction Of RNA Moves = 1.000000
Fraction Of Protein Moves = 0.000000
RNAStructure::secondStrcWeight = 1.000000
chain: 1: _(((((((((((((((((((.._
chain: 2: _))))))))))))))))))).._
nucl1: 18, chain1: 0, <---> nucl2: 0, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 1, nuclIndex_2: 22
nucl1: 17, chain1: 0, <---> nucl2: 1, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 1, nuclIndex_2: 23
nucl1: 16, chain1: 0, <---> nucl2: 2, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 1, nuclIndex_2: 24
nucl1: 15, chain1: 0, <---> nucl2: 3, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 1, nuclIndex_2: 25
nucl1: 14, chain1: 0, <---> nucl2: 4, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 1, nuclIndex_2: 26
nucl1: 13, chain1: 0, <---> nucl2: 5, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 1, nuclIndex_2: 27
nucl1: 12, chain1: 0, <---> nucl2: 6, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 1, nuclIndex_2: 28
nucl1: 11, chain1: 0, <---> nucl2: 7, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 1, nuclIndex_2: 29
nucl1: 10, chain1: 0, <---> nucl2: 8, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 1, nuclIndex_2: 30
nucl1: 9, chain1: 0, <---> nucl2: 9, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 1, nuclIndex_2: 31
nucl1: 8, chain1: 0, <---> nucl2: 10, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 1, nuclIndex_2: 32
nucl1: 7, chain1: 0, <---> nucl2: 11, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 1, nuclIndex_2: 33
nucl1: 6, chain1: 0, <---> nucl2: 12, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 1, nuclIndex_2: 34
nucl1: 5, chain1: 0, <---> nucl2: 13, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 1, nuclIndex_2: 35
nucl1: 4, chain1: 0, <---> nucl2: 14, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 1, nuclIndex_2: 36
nucl1: 3, chain1: 0, <---> nucl2: 15, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 1, nuclIndex_2: 37
nucl1: 2, chain1: 0, <---> nucl2: 16, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 1, nuclIndex_2: 38
nucl1: 1, chain1: 0, <---> nucl2: 17, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 1, nuclIndex_2: 39
nucl1: 0, chain1: 0, <---> nucl2: 18, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 1, nuclIndex_2: 40
RNAStructure::tertiaryStrcWeight = 1.000000
void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius):
limiting sphere radius value: 42.000000 was provided by the user
EntireStructure::rnaStruct limitingSphereRadius : 42.000000 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/STAT3-f9d91b68/inputs/seq.fa first_line: R R
number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/STAT3-f9d91b68/inputs/seq.fa: 2
curr_seq: _CGUCAUUAGCAGAAUCUCAUU_
curr_seq: _UGAGAUUCUGCUAAUGACGUU_
chainIds_rna: _AB_, chainIds_protein: __
chainId: A, chainSeq: CGUCAUUAGCAGAAUCUCAUU
chainId: B, chainSeq: UGAGAUUCUGCUAAUGACGUU
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 21 nucleotides
chain B contains 21 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: 220
n_atoms_counter: 220
Fraction Of RNA Moves = 1.000000
Fraction Of Protein Moves = 0.000000
RNAStructure::secondStrcWeight = 1.000000
chain: 1: _(((((((((((((((((((.._
chain: 2: _))))))))))))))))))).._
nucl1: 18, chain1: 0, <---> nucl2: 0, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 1, nuclIndex_2: 22
nucl1: 17, chain1: 0, <---> nucl2: 1, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 1, nuclIndex_2: 23
nucl1: 16, chain1: 0, <---> nucl2: 2, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 1, nuclIndex_2: 24
nucl1: 15, chain1: 0, <---> nucl2: 3, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 1, nuclIndex_2: 25
nucl1: 14, chain1: 0, <---> nucl2: 4, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 1, nuclIndex_2: 26
nucl1: 13, chain1: 0, <---> nucl2: 5, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 1, nuclIndex_2: 27
nucl1: 12, chain1: 0, <---> nucl2: 6, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 1, nuclIndex_2: 28
nucl1: 11, chain1: 0, <---> nucl2: 7, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 1, nuclIndex_2: 29
nucl1: 10, chain1: 0, <---> nucl2: 8, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 1, nuclIndex_2: 30
nucl1: 9, chain1: 0, <---> nucl2: 9, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 1, nuclIndex_2: 31
nucl1: 8, chain1: 0, <---> nucl2: 10, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 1, nuclIndex_2: 32
nucl1: 7, chain1: 0, <---> nucl2: 11, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 1, nuclIndex_2: 33
nucl1: 6, chain1: 0, <---> nucl2: 12, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 1, nuclIndex_2: 34
nucl1: 5, chain1: 0, <---> nucl2: 13, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 1, nuclIndex_2: 35
nucl1: 4, chain1: 0, <---> nucl2: 14, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 1, nuclIndex_2: 36
nucl1: 3, chain1: 0, <---> nucl2: 15, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 1, nuclIndex_2: 37
nucl1: 2, chain1: 0, <---> nucl2: 16, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 1, nuclIndex_2: 38
nucl1: 1, chain1: 0, <---> nucl2: 17, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 1, nuclIndex_2: 39
nucl1: 0, chain1: 0, <---> nucl2: 18, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 1, nuclIndex_2: 40
RNAStructure::tertiaryStrcWeight = 1.000000
void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius):
limiting sphere radius value: 42.000000 was provided by the user
EntireStructure::rnaStruct limitingSphereRadius : 42.000000 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: 642.395077 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: 642.395077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -103.394094 (E_RNA)
where:
Base-Base interactions energy: -4.360
where: short stacking energy: -4.360
Base-Backbone interact. energy: -0.000
local terms energy: -164.270538
where:
bonds (distance) C4'-P energy: -40.806
bonds (distance) P-C4' energy: -39.365
flat angles C4'-P-C4' energy: -30.837
flat angles P-C4'-P energy: -35.275
tors. eta vs tors. theta energy: -17.987
Dist. restrs. and SS energy: 745.789 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 65.237 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 1
Temperature: 0.950000
Total energy: 642.395077 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: 642.395077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -103.394094 (E_RNA)
where:
Base-Base interactions energy: -4.360
where: short stacking energy: -4.360
Base-Backbone interact. energy: -0.000
local terms energy: -164.270538
where:
bonds (distance) C4'-P energy: -40.806
bonds (distance) P-C4' energy: -39.365
flat angles C4'-P-C4' energy: -30.837
flat angles P-C4'-P energy: -35.275
tors. eta vs tors. theta energy: -17.987
Dist. restrs. and SS energy: 745.789 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 65.237 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 1
Temperature: 1.000000
Total energy: 642.395077 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: 642.395077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -103.394094 (E_RNA)
where:
Base-Base interactions energy: -4.360
where: short stacking energy: -4.360
Base-Backbone interact. energy: -0.000
local terms energy: -164.270538
where:
bonds (distance) C4'-P energy: -40.806
bonds (distance) P-C4' energy: -39.365
flat angles C4'-P-C4' energy: -30.837
flat angles P-C4'-P energy: -35.275
tors. eta vs tors. theta energy: -17.987
Dist. restrs. and SS energy: 745.789 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 65.237 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 1
Temperature: 1.050000
Total energy: 642.395077 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: 642.395077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -103.394094 (E_RNA)
where:
Base-Base interactions energy: -4.360
where: short stacking energy: -4.360
Base-Backbone interact. energy: -0.000
local terms energy: -164.270538
where:
bonds (distance) C4'-P energy: -40.806
bonds (distance) P-C4' energy: -39.365
flat angles C4'-P-C4' energy: -30.837
flat angles P-C4'-P energy: -35.275
tors. eta vs tors. theta energy: -17.987
Dist. restrs. and SS energy: 745.789 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 65.237 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 1
Temperature: 1.100000
Total energy: 642.395077 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: 642.395077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -103.394094 (E_RNA)
where:
Base-Base interactions energy: -4.360
where: short stacking energy: -4.360
Base-Backbone interact. energy: -0.000
local terms energy: -164.270538
where:
bonds (distance) C4'-P energy: -40.806
bonds (distance) P-C4' energy: -39.365
flat angles C4'-P-C4' energy: -30.837
flat angles P-C4'-P energy: -35.275
tors. eta vs tors. theta energy: -17.987
Dist. restrs. and SS energy: 745.789 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 65.237 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 1
Temperature: 1.150000
Total energy: 642.395077 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: 642.395077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -103.394094 (E_RNA)
where:
Base-Base interactions energy: -4.360
where: short stacking energy: -4.360
Base-Backbone interact. energy: -0.000
local terms energy: -164.270538
where:
bonds (distance) C4'-P energy: -40.806
bonds (distance) P-C4' energy: -39.365
flat angles C4'-P-C4' energy: -30.837
flat angles P-C4'-P energy: -35.275
tors. eta vs tors. theta energy: -17.987
Dist. restrs. and SS energy: 745.789 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 65.237 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 1
Temperature: 1.200000
Total energy: 642.395077 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: 642.395077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -103.394094 (E_RNA)
where:
Base-Base interactions energy: -4.360
where: short stacking energy: -4.360
Base-Backbone interact. energy: -0.000
local terms energy: -164.270538
where:
bonds (distance) C4'-P energy: -40.806
bonds (distance) P-C4' energy: -39.365
flat angles C4'-P-C4' energy: -30.837
flat angles P-C4'-P energy: -35.275
tors. eta vs tors. theta energy: -17.987
Dist. restrs. and SS energy: 745.789 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 65.237 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 1
Temperature: 1.250000
Total energy: 642.395077 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: 642.395077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -103.394094 (E_RNA)
where:
Base-Base interactions energy: -4.360
where: short stacking energy: -4.360
Base-Backbone interact. energy: -0.000
local terms energy: -164.270538
where:
bonds (distance) C4'-P energy: -40.806
bonds (distance) P-C4' energy: -39.365
flat angles C4'-P-C4' energy: -30.837
flat angles P-C4'-P energy: -35.275
tors. eta vs tors. theta energy: -17.987
Dist. restrs. and SS energy: 745.789 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 65.237 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 1
Temperature: 1.300000
Total energy: 642.395077 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: 642.395077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -103.394094 (E_RNA)
where:
Base-Base interactions energy: -4.360
where: short stacking energy: -4.360
Base-Backbone interact. energy: -0.000
local terms energy: -164.270538
where:
bonds (distance) C4'-P energy: -40.806
bonds (distance) P-C4' energy: -39.365
flat angles C4'-P-C4' energy: -30.837
flat angles P-C4'-P energy: -35.275
tors. eta vs tors. theta energy: -17.987
Dist. restrs. and SS energy: 745.789 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 65.237 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 1
Temperature: 1.350000
Total energy: 642.395077 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: 642.395077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -103.394094 (E_RNA)
where:
Base-Base interactions energy: -4.360
where: short stacking energy: -4.360
Base-Backbone interact. energy: -0.000
local terms energy: -164.270538
where:
bonds (distance) C4'-P energy: -40.806
bonds (distance) P-C4' energy: -39.365
flat angles C4'-P-C4' energy: -30.837
flat angles P-C4'-P energy: -35.275
tors. eta vs tors. theta energy: -17.987
Dist. restrs. and SS energy: 745.789 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 65.237 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 2
Temperature: 0.900000
Total energy: -351.581608 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -351.581608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -360.582553 (E_RNA)
where:
Base-Base interactions energy: -245.885
where: short stacking energy: -82.017
Base-Backbone interact. energy: -0.266
local terms energy: -116.027689
where:
bonds (distance) C4'-P energy: -27.936
bonds (distance) P-C4' energy: -33.817
flat angles C4'-P-C4' energy: -22.469
flat angles P-C4'-P energy: -12.641
tors. eta vs tors. theta energy: -19.165
Dist. restrs. and SS energy: 9.001 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.596 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 2
Temperature: 0.950000
Total energy: -374.262323 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -374.262323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -378.285956 (E_RNA)
where:
Base-Base interactions energy: -263.439
where: short stacking energy: -80.667
Base-Backbone interact. energy: -0.183
local terms energy: -117.821459
where:
bonds (distance) C4'-P energy: -31.485
bonds (distance) P-C4' energy: -31.712
flat angles C4'-P-C4' energy: -22.495
flat angles P-C4'-P energy: -14.534
tors. eta vs tors. theta energy: -17.596
Dist. restrs. and SS energy: 4.024 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.157 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 2
Temperature: 1.000000
Total energy: -284.512430 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -284.512430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -293.401676 (E_RNA)
where:
Base-Base interactions energy: -178.859
where: short stacking energy: -57.911
Base-Backbone interact. energy: -0.263
local terms energy: -114.411828
where:
bonds (distance) C4'-P energy: -29.475
bonds (distance) P-C4' energy: -26.661
flat angles C4'-P-C4' energy: -25.144
flat angles P-C4'-P energy: -16.342
tors. eta vs tors. theta energy: -16.790
Dist. restrs. and SS energy: 8.889 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.132 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 2
Temperature: 1.050000
Total energy: -310.121095 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -310.121095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -320.265126 (E_RNA)
where:
Base-Base interactions energy: -228.218
where: short stacking energy: -65.466
Base-Backbone interact. energy: -0.302
local terms energy: -91.745200
where:
bonds (distance) C4'-P energy: -25.567
bonds (distance) P-C4' energy: -29.734
flat angles C4'-P-C4' energy: -8.460
flat angles P-C4'-P energy: -9.409
tors. eta vs tors. theta energy: -18.575
Dist. restrs. and SS energy: 10.144 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 2
Temperature: 1.100000
Total energy: -302.356462 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -302.356462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -315.375775 (E_RNA)
where:
Base-Base interactions energy: -213.574
where: short stacking energy: -81.554
Base-Backbone interact. energy: -0.245
local terms energy: -101.762142
where:
bonds (distance) C4'-P energy: -21.893
bonds (distance) P-C4' energy: -25.628
flat angles C4'-P-C4' energy: -18.343
flat angles P-C4'-P energy: -13.034
tors. eta vs tors. theta energy: -22.863
Dist. restrs. and SS energy: 13.019 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.206 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 2
Temperature: 1.150000
Total energy: -346.291445 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -346.291445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -352.904990 (E_RNA)
where:
Base-Base interactions energy: -248.236
where: short stacking energy: -82.489
Base-Backbone interact. energy: -0.702
local terms energy: -104.644865
where:
bonds (distance) C4'-P energy: -14.743
bonds (distance) P-C4' energy: -29.636
flat angles C4'-P-C4' energy: -19.533
flat angles P-C4'-P energy: -15.163
tors. eta vs tors. theta energy: -25.570
Dist. restrs. and SS energy: 6.614 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.678 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 2
Temperature: 1.200000
Total energy: -302.362887 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -302.362887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -311.759831 (E_RNA)
where:
Base-Base interactions energy: -202.061
where: short stacking energy: -77.001
Base-Backbone interact. energy: -0.494
local terms energy: -109.204211
where:
bonds (distance) C4'-P energy: -16.523
bonds (distance) P-C4' energy: -27.688
flat angles C4'-P-C4' energy: -29.951
flat angles P-C4'-P energy: -12.582
tors. eta vs tors. theta energy: -22.459
Dist. restrs. and SS energy: 9.397 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 2
Temperature: 1.250000
Total energy: -287.268570 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -287.268570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -297.027340 (E_RNA)
where:
Base-Base interactions energy: -210.606
where: short stacking energy: -78.154
Base-Backbone interact. energy: -1.572
local terms energy: -85.892042
where:
bonds (distance) C4'-P energy: -14.058
bonds (distance) P-C4' energy: -26.653
flat angles C4'-P-C4' energy: -20.829
flat angles P-C4'-P energy: -7.538
tors. eta vs tors. theta energy: -16.813
Dist. restrs. and SS energy: 9.759 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.042 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 2
Temperature: 1.300000
Total energy: -316.256614 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -316.256614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -329.790739 (E_RNA)
where:
Base-Base interactions energy: -229.397
where: short stacking energy: -79.723
Base-Backbone interact. energy: -0.274
local terms energy: -100.470194
where:
bonds (distance) C4'-P energy: -23.801
bonds (distance) P-C4' energy: -19.860
flat angles C4'-P-C4' energy: -23.048
flat angles P-C4'-P energy: -15.717
tors. eta vs tors. theta energy: -18.044
Dist. restrs. and SS energy: 13.534 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.351 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 2
Temperature: 1.350000
Total energy: -307.315505 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -307.315505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -314.389103 (E_RNA)
where:
Base-Base interactions energy: -221.574
where: short stacking energy: -68.469
Base-Backbone interact. energy: -0.267
local terms energy: -92.547997
where:
bonds (distance) C4'-P energy: -20.393
bonds (distance) P-C4' energy: -29.332
flat angles C4'-P-C4' energy: -9.317
flat angles P-C4'-P energy: -11.185
tors. eta vs tors. theta energy: -22.322
Dist. restrs. and SS energy: 7.074 (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: 3
Temperature: 0.900000
Total energy: -361.750059 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -361.750059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -370.854557 (E_RNA)
where:
Base-Base interactions energy: -260.061
where: short stacking energy: -94.825
Base-Backbone interact. energy: 2.200
local terms energy: -112.993871
where:
bonds (distance) C4'-P energy: -32.397
bonds (distance) P-C4' energy: -30.264
flat angles C4'-P-C4' energy: -17.026
flat angles P-C4'-P energy: -15.230
tors. eta vs tors. theta energy: -18.077
Dist. restrs. and SS energy: 9.104 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 3
Temperature: 0.950000
Total energy: -400.053806 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -400.053806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -407.291358 (E_RNA)
where:
Base-Base interactions energy: -290.289
where: short stacking energy: -102.520
Base-Backbone interact. energy: -0.118
local terms energy: -117.035381
where:
bonds (distance) C4'-P energy: -30.751
bonds (distance) P-C4' energy: -29.249
flat angles C4'-P-C4' energy: -26.824
flat angles P-C4'-P energy: -10.949
tors. eta vs tors. theta energy: -19.262
Dist. restrs. and SS energy: 7.238 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.151 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 3
Temperature: 1.000000
Total energy: -304.143791 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -304.143791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -315.774599 (E_RNA)
where:
Base-Base interactions energy: -187.588
where: short stacking energy: -64.759
Base-Backbone interact. energy: -0.097
local terms energy: -129.072590
where:
bonds (distance) C4'-P energy: -28.515
bonds (distance) P-C4' energy: -30.702
flat angles C4'-P-C4' energy: -26.503
flat angles P-C4'-P energy: -22.665
tors. eta vs tors. theta energy: -20.688
Dist. restrs. and SS energy: 11.631 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.983 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 3
Temperature: 1.050000
Total energy: -354.351161 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -354.351161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -362.902209 (E_RNA)
where:
Base-Base interactions energy: -251.929
where: short stacking energy: -83.497
Base-Backbone interact. energy: -1.341
local terms energy: -109.631971
where:
bonds (distance) C4'-P energy: -17.834
bonds (distance) P-C4' energy: -30.721
flat angles C4'-P-C4' energy: -22.348
flat angles P-C4'-P energy: -16.920
tors. eta vs tors. theta energy: -21.809
Dist. restrs. and SS energy: 8.551 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 3
Temperature: 1.100000
Total energy: -375.259173 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -375.259173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -383.027475 (E_RNA)
where:
Base-Base interactions energy: -266.227
where: short stacking energy: -98.186
Base-Backbone interact. energy: -0.141
local terms energy: -116.660117
where:
bonds (distance) C4'-P energy: -31.235
bonds (distance) P-C4' energy: -25.205
flat angles C4'-P-C4' energy: -18.490
flat angles P-C4'-P energy: -12.933
tors. eta vs tors. theta energy: -28.797
Dist. restrs. and SS energy: 7.768 (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: 6
=====================================
Write number: 3
Temperature: 1.150000
Total energy: -359.838828 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -359.838828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -368.427470 (E_RNA)
where:
Base-Base interactions energy: -257.090
where: short stacking energy: -89.097
Base-Backbone interact. energy: -0.730
local terms energy: -111.723503
where:
bonds (distance) C4'-P energy: -22.052
bonds (distance) P-C4' energy: -30.589
flat angles C4'-P-C4' energy: -27.990
flat angles P-C4'-P energy: -12.041
tors. eta vs tors. theta energy: -19.051
Dist. restrs. and SS energy: 8.589 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.116 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 3
Temperature: 1.200000
Total energy: -305.075279 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -305.075279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -321.575009 (E_RNA)
where:
Base-Base interactions energy: -214.494
where: short stacking energy: -83.535
Base-Backbone interact. energy: -0.655
local terms energy: -106.425611
where:
bonds (distance) C4'-P energy: -25.109
bonds (distance) P-C4' energy: -21.925
flat angles C4'-P-C4' energy: -22.678
flat angles P-C4'-P energy: -17.219
tors. eta vs tors. theta energy: -19.494
Dist. restrs. and SS energy: 16.500 (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: 3
Temperature: 1.250000
Total energy: -290.911121 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -290.911121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -304.505366 (E_RNA)
where:
Base-Base interactions energy: -202.119
where: short stacking energy: -78.082
Base-Backbone interact. energy: -0.705
local terms energy: -101.681141
where:
bonds (distance) C4'-P energy: -22.127
bonds (distance) P-C4' energy: -21.918
flat angles C4'-P-C4' energy: -24.906
flat angles P-C4'-P energy: -9.364
tors. eta vs tors. theta energy: -23.367
Dist. restrs. and SS energy: 13.594 (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: 9
=====================================
Write number: 3
Temperature: 1.300000
Total energy: -328.009706 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -328.009706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -339.097398 (E_RNA)
where:
Base-Base interactions energy: -246.668
where: short stacking energy: -92.332
Base-Backbone interact. energy: -0.449
local terms energy: -91.979786
where:
bonds (distance) C4'-P energy: -24.289
bonds (distance) P-C4' energy: -17.390
flat angles C4'-P-C4' energy: -16.679
flat angles P-C4'-P energy: -8.364
tors. eta vs tors. theta energy: -25.258
Dist. restrs. and SS energy: 11.088 (S_DIST_RNA)
chem. 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: -352.095527 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -352.095527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -363.703551 (E_RNA)
where:
Base-Base interactions energy: -258.746
where: short stacking energy: -93.749
Base-Backbone interact. energy: -1.169
local terms energy: -103.788587
where:
bonds (distance) C4'-P energy: -28.420
bonds (distance) P-C4' energy: -18.102
flat angles C4'-P-C4' energy: -19.673
flat angles P-C4'-P energy: -14.436
tors. eta vs tors. theta energy: -23.158
Dist. restrs. and SS energy: 11.608 (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: 2
=====================================
Write number: 4
Temperature: 0.900000
Total energy: -417.155527 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -417.155527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -421.795965 (E_RNA)
where:
Base-Base interactions energy: -285.026
where: short stacking energy: -93.951
Base-Backbone interact. energy: -0.220
local terms energy: -136.550277
where:
bonds (distance) C4'-P energy: -34.174
bonds (distance) P-C4' energy: -33.317
flat angles C4'-P-C4' energy: -25.736
flat angles P-C4'-P energy: -18.964
tors. eta vs tors. theta energy: -24.360
Dist. restrs. and SS energy: 4.640 (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: 4
Temperature: 0.950000
Total energy: -384.736374 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -384.736374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -390.700469 (E_RNA)
where:
Base-Base interactions energy: -281.442
where: short stacking energy: -95.859
Base-Backbone interact. energy: -0.980
local terms energy: -109.418470
where:
bonds (distance) C4'-P energy: -20.155
bonds (distance) P-C4' energy: -31.744
flat angles C4'-P-C4' energy: -26.640
flat angles P-C4'-P energy: -11.044
tors. eta vs tors. theta energy: -19.835
Dist. restrs. and SS energy: 5.964 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.139 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 4
Temperature: 1.000000
Total energy: -368.119287 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -368.119287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -378.565698 (E_RNA)
where:
Base-Base interactions energy: -258.930
where: short stacking energy: -89.554
Base-Backbone interact. energy: -0.691
local terms energy: -119.632305
where:
bonds (distance) C4'-P energy: -28.744
bonds (distance) P-C4' energy: -32.697
flat angles C4'-P-C4' energy: -26.045
flat angles P-C4'-P energy: -8.054
tors. eta vs tors. theta energy: -24.092
Dist. restrs. and SS energy: 10.446 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.688 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 4
Temperature: 1.050000
Total energy: -359.189062 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -359.189062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -366.429420 (E_RNA)
where:
Base-Base interactions energy: -260.345
where: short stacking energy: -85.076
Base-Backbone interact. energy: -0.203
local terms energy: -110.328412
where:
bonds (distance) C4'-P energy: -21.987
bonds (distance) P-C4' energy: -32.062
flat angles C4'-P-C4' energy: -20.187
flat angles P-C4'-P energy: -17.808
tors. eta vs tors. theta energy: -18.285
Dist. restrs. and SS energy: 7.240 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 4.447 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 4
Temperature: 1.100000
Total energy: -392.732876 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -392.732876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -400.190073 (E_RNA)
where:
Base-Base interactions energy: -281.880
where: short stacking energy: -97.169
Base-Backbone interact. energy: -0.642
local terms energy: -119.689747
where:
bonds (distance) C4'-P energy: -24.837
bonds (distance) P-C4' energy: -27.920
flat angles C4'-P-C4' energy: -23.778
flat angles P-C4'-P energy: -16.523
tors. eta vs tors. theta energy: -26.632
Dist. restrs. and SS energy: 7.457 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.022 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 4
Temperature: 1.150000
Total energy: -343.911791 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -343.911791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -357.360478 (E_RNA)
where:
Base-Base interactions energy: -240.370
where: short stacking energy: -93.595
Base-Backbone interact. energy: -1.891
local terms energy: -115.098772
where:
bonds (distance) C4'-P energy: -18.717
bonds (distance) P-C4' energy: -21.324
flat angles C4'-P-C4' energy: -28.302
flat angles P-C4'-P energy: -16.912
tors. eta vs tors. theta energy: -29.844
Dist. restrs. and SS energy: 13.449 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 4
Temperature: 1.200000
Total energy: -342.947626 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -342.947626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -349.455253 (E_RNA)
where:
Base-Base interactions energy: -246.514
where: short stacking energy: -78.283
Base-Backbone interact. energy: -0.112
local terms energy: -102.829333
where:
bonds (distance) C4'-P energy: -25.957
bonds (distance) P-C4' energy: -26.549
flat angles C4'-P-C4' energy: -17.513
flat angles P-C4'-P energy: -10.514
tors. eta vs tors. theta energy: -22.298
Dist. restrs. and SS energy: 6.508 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 4
Temperature: 1.250000
Total energy: -384.227268 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -384.227268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -389.750482 (E_RNA)
where:
Base-Base interactions energy: -281.254
where: short stacking energy: -103.880
Base-Backbone interact. energy: 0.773
local terms energy: -109.269322
where:
bonds (distance) C4'-P energy: -15.675
bonds (distance) P-C4' energy: -23.028
flat angles C4'-P-C4' energy: -24.828
flat angles P-C4'-P energy: -14.426
tors. eta vs tors. theta energy: -31.312
Dist. restrs. and SS energy: 5.523 (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: 9
=====================================
Write number: 4
Temperature: 1.300000
Total energy: -412.465032 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -412.465032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -418.702086 (E_RNA)
where:
Base-Base interactions energy: -302.898
where: short stacking energy: -113.891
Base-Backbone interact. energy: 2.577
local terms energy: -118.380944
where:
bonds (distance) C4'-P energy: -26.657
bonds (distance) P-C4' energy: -23.400
flat angles C4'-P-C4' energy: -18.194
flat angles P-C4'-P energy: -17.461
tors. eta vs tors. theta energy: -32.669
Dist. restrs. and SS energy: 6.237 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 4
Temperature: 1.350000
Total energy: -334.060927 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -334.060927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -345.471573 (E_RNA)
where:
Base-Base interactions energy: -239.219
where: short stacking energy: -94.475
Base-Backbone interact. energy: -0.351
local terms energy: -106.292852
where:
bonds (distance) C4'-P energy: -26.831
bonds (distance) P-C4' energy: -15.491
flat angles C4'-P-C4' energy: -18.961
flat angles P-C4'-P energy: -13.245
tors. eta vs tors. theta energy: -31.765
Dist. restrs. and SS energy: 11.411 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.392 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 5
Temperature: 0.900000
Total energy: -418.480770 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -418.480770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -423.273902 (E_RNA)
where:
Base-Base interactions energy: -305.827
where: short stacking energy: -99.633
Base-Backbone interact. energy: -0.088
local terms energy: -117.358283
where:
bonds (distance) C4'-P energy: -22.350
bonds (distance) P-C4' energy: -27.162
flat angles C4'-P-C4' energy: -23.999
flat angles P-C4'-P energy: -18.888
tors. eta vs tors. theta energy: -24.959
Dist. restrs. and SS energy: 4.793 (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: 1
=====================================
Write number: 5
Temperature: 0.950000
Total energy: -384.213474 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -384.213474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -390.212864 (E_RNA)
where:
Base-Base interactions energy: -264.421
where: short stacking energy: -100.009
Base-Backbone interact. energy: -0.389
local terms energy: -125.402786
where:
bonds (distance) C4'-P energy: -29.377
bonds (distance) P-C4' energy: -25.964
flat angles C4'-P-C4' energy: -29.835
flat angles P-C4'-P energy: -11.960
tors. eta vs tors. theta energy: -28.267
Dist. restrs. and SS energy: 5.999 (S_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: 5
Temperature: 1.000000
Total energy: -368.127985 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -368.127985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -374.646557 (E_RNA)
where:
Base-Base interactions energy: -273.955
where: short stacking energy: -85.720
Base-Backbone interact. energy: -0.408
local terms energy: -100.283933
where:
bonds (distance) C4'-P energy: -25.233
bonds (distance) P-C4' energy: -22.175
flat angles C4'-P-C4' energy: -18.057
flat angles P-C4'-P energy: -18.812
tors. eta vs tors. theta energy: -16.007
Dist. restrs. and SS energy: 6.519 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 5
Temperature: 1.050000
Total energy: -393.585043 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -393.585043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -400.676633 (E_RNA)
where:
Base-Base interactions energy: -266.880
where: short stacking energy: -103.263
Base-Backbone interact. energy: -1.401
local terms energy: -132.396001
where:
bonds (distance) C4'-P energy: -28.814
bonds (distance) P-C4' energy: -29.614
flat angles C4'-P-C4' energy: -27.171
flat angles P-C4'-P energy: -20.962
tors. eta vs tors. theta energy: -25.836
Dist. restrs. and SS energy: 7.092 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 5
Temperature: 1.100000
Total energy: -364.003927 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -364.003927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -367.434151 (E_RNA)
where:
Base-Base interactions energy: -252.684
where: short stacking energy: -76.134
Base-Backbone interact. energy: -0.181
local terms energy: -116.396018
where:
bonds (distance) C4'-P energy: -23.175
bonds (distance) P-C4' energy: -29.181
flat angles C4'-P-C4' energy: -30.279
flat angles P-C4'-P energy: -13.074
tors. eta vs tors. theta energy: -20.687
Dist. restrs. and SS energy: 3.430 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.827 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 5
Temperature: 1.150000
Total energy: -409.906634 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -409.906634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -416.745502 (E_RNA)
where:
Base-Base interactions energy: -282.753
where: short stacking energy: -101.307
Base-Backbone interact. energy: -0.521
local terms energy: -133.472091
where:
bonds (distance) C4'-P energy: -29.146
bonds (distance) P-C4' energy: -28.053
flat angles C4'-P-C4' energy: -29.744
flat angles P-C4'-P energy: -20.866
tors. eta vs tors. theta energy: -25.663
Dist. restrs. and SS energy: 6.839 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 5
Temperature: 1.200000
Total energy: -329.732342 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -329.732342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -341.687857 (E_RNA)
where:
Base-Base interactions energy: -228.964
where: short stacking energy: -94.047
Base-Backbone interact. energy: -0.632
local terms energy: -112.091244
where:
bonds (distance) C4'-P energy: -23.079
bonds (distance) P-C4' energy: -29.437
flat angles C4'-P-C4' energy: -20.877
flat angles P-C4'-P energy: -9.179
tors. eta vs tors. theta energy: -29.519
Dist. restrs. and SS energy: 11.956 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 5
Temperature: 1.250000
Total energy: -427.840946 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -427.840946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -434.552378 (E_RNA)
where:
Base-Base interactions energy: -301.911
where: short stacking energy: -119.441
Base-Backbone interact. energy: -0.488
local terms energy: -132.152515
where:
bonds (distance) C4'-P energy: -24.749
bonds (distance) P-C4' energy: -22.742
flat angles C4'-P-C4' energy: -28.898
flat angles P-C4'-P energy: -15.753
tors. eta vs tors. theta energy: -40.010
Dist. restrs. and SS energy: 6.711 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 5
Temperature: 1.300000
Total energy: -380.203806 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -380.203806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -391.080376 (E_RNA)
where:
Base-Base interactions energy: -290.226
where: short stacking energy: -125.021
Base-Backbone interact. energy: 1.185
local terms energy: -102.039830
where:
bonds (distance) C4'-P energy: -12.812
bonds (distance) P-C4' energy: -27.196
flat angles C4'-P-C4' energy: -15.230
flat angles P-C4'-P energy: -17.145
tors. eta vs tors. theta energy: -29.656
Dist. restrs. and SS energy: 10.877 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 5
Temperature: 1.350000
Total energy: -386.638613 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -386.638613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -395.429590 (E_RNA)
where:
Base-Base interactions energy: -285.731
where: short stacking energy: -104.069
Base-Backbone interact. energy: 0.035
local terms energy: -109.733511
where:
bonds (distance) C4'-P energy: -26.353
bonds (distance) P-C4' energy: -20.851
flat angles C4'-P-C4' energy: -24.308
flat angles P-C4'-P energy: -12.431
tors. eta vs tors. theta energy: -25.791
Dist. restrs. and SS energy: 8.791 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 6
Temperature: 0.900000
Total energy: -419.530557 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -419.530557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -424.346562 (E_RNA)
where:
Base-Base interactions energy: -293.310
where: short stacking energy: -101.950
Base-Backbone interact. energy: -0.002
local terms energy: -131.034797
where:
bonds (distance) C4'-P energy: -29.277
bonds (distance) P-C4' energy: -33.453
flat angles C4'-P-C4' energy: -26.348
flat angles P-C4'-P energy: -19.348
tors. eta vs tors. theta energy: -22.609
Dist. restrs. and SS energy: 4.816 (S_DIST_RNA)
chem. 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: -386.126903 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -386.126903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -394.572882 (E_RNA)
where:
Base-Base interactions energy: -280.304
where: short stacking energy: -113.182
Base-Backbone interact. energy: -0.623
local terms energy: -113.646637
where:
bonds (distance) C4'-P energy: -25.170
bonds (distance) P-C4' energy: -27.022
flat angles C4'-P-C4' energy: -22.914
flat angles P-C4'-P energy: -15.389
tors. eta vs tors. theta energy: -23.152
Dist. restrs. and SS energy: 8.446 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 6
Temperature: 1.000000
Total energy: -421.804385 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -421.804385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -424.894633 (E_RNA)
where:
Base-Base interactions energy: -298.741
where: short stacking energy: -111.846
Base-Backbone interact. energy: -1.663
local terms energy: -126.265548
where:
bonds (distance) C4'-P energy: -27.651
bonds (distance) P-C4' energy: -29.243
flat angles C4'-P-C4' energy: -27.162
flat angles P-C4'-P energy: -13.295
tors. eta vs tors. theta energy: -28.916
Dist. restrs. and SS energy: 3.090 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.775 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 6
Temperature: 1.050000
Total energy: -349.521421 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -349.521421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -356.848301 (E_RNA)
where:
Base-Base interactions energy: -244.449
where: short stacking energy: -87.572
Base-Backbone interact. energy: -0.390
local terms energy: -112.009311
where:
bonds (distance) C4'-P energy: -21.371
bonds (distance) P-C4' energy: -27.215
flat angles C4'-P-C4' energy: -26.898
flat angles P-C4'-P energy: -15.473
tors. eta vs tors. theta energy: -21.052
Dist. restrs. and SS energy: 7.327 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 6
Temperature: 1.100000
Total energy: -435.872985 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -435.872985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -437.795093 (E_RNA)
where:
Base-Base interactions energy: -314.679
where: short stacking energy: -116.513
Base-Backbone interact. energy: -0.357
local terms energy: -122.759496
where:
bonds (distance) C4'-P energy: -19.174
bonds (distance) P-C4' energy: -26.268
flat angles C4'-P-C4' energy: -24.605
flat angles P-C4'-P energy: -13.515
tors. eta vs tors. theta energy: -39.197
Dist. restrs. and SS energy: 1.922 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 6
Temperature: 1.150000
Total energy: -353.051835 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -353.051835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -357.922812 (E_RNA)
where:
Base-Base interactions energy: -241.707
where: short stacking energy: -86.927
Base-Backbone interact. energy: -0.208
local terms energy: -116.971326
where:
bonds (distance) C4'-P energy: -23.473
bonds (distance) P-C4' energy: -29.371
flat angles C4'-P-C4' energy: -25.933
flat angles P-C4'-P energy: -16.559
tors. eta vs tors. theta energy: -21.635
Dist. restrs. and SS energy: 4.871 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.964 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 6
Temperature: 1.200000
Total energy: -426.798343 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -426.798343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -436.102026 (E_RNA)
where:
Base-Base interactions energy: -299.521
where: short stacking energy: -116.964
Base-Backbone interact. energy: 0.098
local terms energy: -136.678916
where:
bonds (distance) C4'-P energy: -27.112
bonds (distance) P-C4' energy: -28.458
flat angles C4'-P-C4' energy: -24.873
flat angles P-C4'-P energy: -16.727
tors. eta vs tors. theta energy: -39.510
Dist. restrs. and SS energy: 9.304 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 6
Temperature: 1.250000
Total energy: -382.607190 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -382.607190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -385.030990 (E_RNA)
where:
Base-Base interactions energy: -273.181
where: short stacking energy: -92.882
Base-Backbone interact. energy: -0.765
local terms energy: -111.085296
where:
bonds (distance) C4'-P energy: -25.907
bonds (distance) P-C4' energy: -25.960
flat angles C4'-P-C4' energy: -21.852
flat angles P-C4'-P energy: -13.474
tors. eta vs tors. theta energy: -23.892
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: 9, replica: 7
=====================================
Write number: 6
Temperature: 1.300000
Total energy: -415.816485 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -415.816485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -422.090723 (E_RNA)
where:
Base-Base interactions energy: -312.954
where: short stacking energy: -123.735
Base-Backbone interact. energy: 1.857
local terms energy: -110.994397
where:
bonds (distance) C4'-P energy: -16.878
bonds (distance) P-C4' energy: -26.421
flat angles C4'-P-C4' energy: -21.560
flat angles P-C4'-P energy: -14.571
tors. eta vs tors. theta energy: -31.564
Dist. restrs. and SS energy: 6.274 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 6
Temperature: 1.350000
Total energy: -347.932714 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -347.932714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -357.947290 (E_RNA)
where:
Base-Base interactions energy: -261.826
where: short stacking energy: -101.523
Base-Backbone interact. energy: -0.341
local terms energy: -95.781204
where:
bonds (distance) C4'-P energy: -17.771
bonds (distance) P-C4' energy: -15.084
flat angles C4'-P-C4' energy: -22.900
flat angles P-C4'-P energy: -9.529
tors. eta vs tors. theta energy: -30.497
Dist. restrs. and SS energy: 10.015 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 7
Temperature: 0.900000
Total energy: -419.016739 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -419.016739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -423.217299 (E_RNA)
where:
Base-Base interactions energy: -297.993
where: short stacking energy: -99.607
Base-Backbone interact. energy: -0.514
local terms energy: -124.710854
where:
bonds (distance) C4'-P energy: -28.430
bonds (distance) P-C4' energy: -27.159
flat angles C4'-P-C4' energy: -26.662
flat angles P-C4'-P energy: -17.188
tors. eta vs tors. theta energy: -25.271
Dist. restrs. and SS energy: 4.201 (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: 6
=====================================
Write number: 7
Temperature: 0.950000
Total energy: -444.676321 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -444.676321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -450.452671 (E_RNA)
where:
Base-Base interactions energy: -325.709
where: short stacking energy: -125.660
Base-Backbone interact. energy: -0.860
local terms energy: -123.977132
where:
bonds (distance) C4'-P energy: -25.419
bonds (distance) P-C4' energy: -31.953
flat angles C4'-P-C4' energy: -17.547
flat angles P-C4'-P energy: -19.546
tors. eta vs tors. theta energy: -29.512
Dist. restrs. and SS energy: 5.776 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.093 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 7
Temperature: 1.000000
Total energy: -401.491863 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -401.491863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -406.706340 (E_RNA)
where:
Base-Base interactions energy: -294.525
where: short stacking energy: -105.818
Base-Backbone interact. energy: -0.191
local terms energy: -111.990351
where:
bonds (distance) C4'-P energy: -27.167
bonds (distance) P-C4' energy: -26.184
flat angles C4'-P-C4' energy: -26.681
flat angles P-C4'-P energy: -9.727
tors. eta vs tors. theta energy: -22.232
Dist. restrs. and SS energy: 5.214 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 7
Temperature: 1.050000
Total energy: -468.268965 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -468.268965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -470.430623 (E_RNA)
where:
Base-Base interactions energy: -346.694
where: short stacking energy: -121.425
Base-Backbone interact. energy: -0.054
local terms energy: -123.683230
where:
bonds (distance) C4'-P energy: -25.546
bonds (distance) P-C4' energy: -18.654
flat angles C4'-P-C4' energy: -30.364
flat angles P-C4'-P energy: -18.029
tors. eta vs tors. theta energy: -31.090
Dist. restrs. and SS energy: 2.162 (S_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: 7
Temperature: 1.100000
Total energy: -385.098145 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -385.098145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -390.088592 (E_RNA)
where:
Base-Base interactions energy: -269.150
where: short stacking energy: -92.705
Base-Backbone interact. energy: 2.617
local terms energy: -123.555477
where:
bonds (distance) C4'-P energy: -27.427
bonds (distance) P-C4' energy: -27.649
flat angles C4'-P-C4' energy: -27.047
flat angles P-C4'-P energy: -18.557
tors. eta vs tors. theta energy: -22.875
Dist. restrs. and SS energy: 4.990 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 7
Temperature: 1.150000
Total energy: -439.964625 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -439.964625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -445.291620 (E_RNA)
where:
Base-Base interactions energy: -319.209
where: short stacking energy: -116.099
Base-Backbone interact. energy: 1.145
local terms energy: -127.227427
where:
bonds (distance) C4'-P energy: -25.151
bonds (distance) P-C4' energy: -26.600
flat angles C4'-P-C4' energy: -21.285
flat angles P-C4'-P energy: -20.022
tors. eta vs tors. theta energy: -34.169
Dist. restrs. and SS energy: 5.327 (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: 3
=====================================
Write number: 7
Temperature: 1.200000
Total energy: -343.563518 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -343.563518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -351.212796 (E_RNA)
where:
Base-Base interactions energy: -246.424
where: short stacking energy: -99.253
Base-Backbone interact. energy: -0.825
local terms energy: -103.963857
where:
bonds (distance) C4'-P energy: -20.269
bonds (distance) P-C4' energy: -24.079
flat angles C4'-P-C4' energy: -26.252
flat angles P-C4'-P energy: -11.308
tors. eta vs tors. theta energy: -22.056
Dist. restrs. and SS energy: 7.649 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 7
Temperature: 1.250000
Total energy: -427.660084 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -427.660084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -429.887254 (E_RNA)
where:
Base-Base interactions energy: -311.909
where: short stacking energy: -121.100
Base-Backbone interact. energy: -0.364
local terms energy: -117.613487
where:
bonds (distance) C4'-P energy: -18.487
bonds (distance) P-C4' energy: -27.233
flat angles C4'-P-C4' energy: -23.150
flat angles P-C4'-P energy: -15.850
tors. eta vs tors. theta energy: -32.894
Dist. restrs. and SS energy: 2.227 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 7
Temperature: 1.300000
Total energy: -360.296062 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -360.296062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -370.537306 (E_RNA)
where:
Base-Base interactions energy: -254.603
where: short stacking energy: -96.673
Base-Backbone interact. energy: -0.923
local terms energy: -115.010730
where:
bonds (distance) C4'-P energy: -20.795
bonds (distance) P-C4' energy: -30.719
flat angles C4'-P-C4' energy: -24.601
flat angles P-C4'-P energy: -12.288
tors. eta vs tors. theta energy: -26.607
Dist. restrs. and SS energy: 10.241 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 7
Temperature: 1.350000
Total energy: -353.445693 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -353.445693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -364.344217 (E_RNA)
where:
Base-Base interactions energy: -261.348
where: short stacking energy: -98.695
Base-Backbone interact. energy: -0.139
local terms energy: -102.856779
where:
bonds (distance) C4'-P energy: -19.391
bonds (distance) P-C4' energy: -12.667
flat angles C4'-P-C4' energy: -29.410
flat angles P-C4'-P energy: -10.001
tors. eta vs tors. theta energy: -31.387
Dist. restrs. and SS energy: 10.899 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 8
Temperature: 0.900000
Total energy: -452.879215 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -452.879215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -455.977029 (E_RNA)
where:
Base-Base interactions energy: -326.604
where: short stacking energy: -118.434
Base-Backbone interact. energy: -0.957
local terms energy: -128.415833
where:
bonds (distance) C4'-P energy: -25.307
bonds (distance) P-C4' energy: -26.441
flat angles C4'-P-C4' energy: -27.258
flat angles P-C4'-P energy: -18.729
tors. eta vs tors. theta energy: -30.682
Dist. restrs. and SS energy: 3.098 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 8
Temperature: 0.950000
Total energy: -400.237466 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -400.237466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -409.661527 (E_RNA)
where:
Base-Base interactions energy: -285.422
where: short stacking energy: -84.242
Base-Backbone interact. energy: -0.280
local terms energy: -123.959721
where:
bonds (distance) C4'-P energy: -28.290
bonds (distance) P-C4' energy: -31.086
flat angles C4'-P-C4' energy: -20.940
flat angles P-C4'-P energy: -22.922
tors. eta vs tors. theta energy: -20.721
Dist. restrs. and SS energy: 9.424 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 8
Temperature: 1.000000
Total energy: -491.405186 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -491.405186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -493.133274 (E_RNA)
where:
Base-Base interactions energy: -360.002
where: short stacking energy: -136.109
Base-Backbone interact. energy: -0.079
local terms energy: -133.051563
where:
bonds (distance) C4'-P energy: -21.731
bonds (distance) P-C4' energy: -26.615
flat angles C4'-P-C4' energy: -26.137
flat angles P-C4'-P energy: -20.338
tors. eta vs tors. theta energy: -38.232
Dist. restrs. and SS energy: 1.728 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 8
Temperature: 1.050000
Total energy: -383.399559 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -383.399559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -391.365701 (E_RNA)
where:
Base-Base interactions energy: -277.246
where: short stacking energy: -101.997
Base-Backbone interact. energy: -0.068
local terms energy: -114.051195
where:
bonds (distance) C4'-P energy: -19.524
bonds (distance) P-C4' energy: -29.004
flat angles C4'-P-C4' energy: -26.471
flat angles P-C4'-P energy: -18.135
tors. eta vs tors. theta energy: -20.918
Dist. restrs. and SS energy: 7.966 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 8
Temperature: 1.100000
Total energy: -459.952329 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -459.952329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -462.890587 (E_RNA)
where:
Base-Base interactions energy: -328.748
where: short stacking energy: -119.820
Base-Backbone interact. energy: -0.766
local terms energy: -133.743660
where:
bonds (distance) C4'-P energy: -24.857
bonds (distance) P-C4' energy: -30.717
flat angles C4'-P-C4' energy: -28.045
flat angles P-C4'-P energy: -15.837
tors. eta vs tors. theta energy: -34.288
Dist. restrs. and SS energy: 2.938 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.367 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 8
Temperature: 1.150000
Total energy: -376.340148 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -376.340148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -386.688580 (E_RNA)
where:
Base-Base interactions energy: -271.846
where: short stacking energy: -105.203
Base-Backbone interact. energy: -0.307
local terms energy: -114.535584
where:
bonds (distance) C4'-P energy: -26.169
bonds (distance) P-C4' energy: -25.569
flat angles C4'-P-C4' energy: -24.094
flat angles P-C4'-P energy: -18.278
tors. eta vs tors. theta energy: -20.425
Dist. restrs. and SS energy: 10.348 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 8
Temperature: 1.200000
Total energy: -431.795820 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -431.795820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -438.096736 (E_RNA)
where:
Base-Base interactions energy: -319.268
where: short stacking energy: -114.503
Base-Backbone interact. energy: -0.289
local terms energy: -123.504830
where:
bonds (distance) C4'-P energy: -25.039
bonds (distance) P-C4' energy: -25.417
flat angles C4'-P-C4' energy: -27.482
flat angles P-C4'-P energy: -9.831
tors. eta vs tors. theta energy: -35.735
Dist. restrs. and SS energy: 6.301 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 4.966 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 8
Temperature: 1.250000
Total energy: -314.338138 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -314.338138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -325.666916 (E_RNA)
where:
Base-Base interactions energy: -219.831
where: short stacking energy: -67.365
Base-Backbone interact. energy: -1.932
local terms energy: -103.904013
where:
bonds (distance) C4'-P energy: -22.752
bonds (distance) P-C4' energy: -21.596
flat angles C4'-P-C4' energy: -22.353
flat angles P-C4'-P energy: -18.283
tors. eta vs tors. theta energy: -18.920
Dist. restrs. and SS energy: 11.329 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 8
Temperature: 1.300000
Total energy: -366.635745 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -366.635745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -376.800092 (E_RNA)
where:
Base-Base interactions energy: -268.374
where: short stacking energy: -102.002
Base-Backbone interact. energy: -0.869
local terms energy: -107.557385
where:
bonds (distance) C4'-P energy: -25.940
bonds (distance) P-C4' energy: -23.100
flat angles C4'-P-C4' energy: -21.391
flat angles P-C4'-P energy: -15.493
tors. eta vs tors. theta energy: -21.633
Dist. restrs. and SS energy: 10.164 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 8
Temperature: 1.350000
Total energy: -423.804731 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -423.804731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -428.069336 (E_RNA)
where:
Base-Base interactions energy: -306.518
where: short stacking energy: -115.468
Base-Backbone interact. energy: -0.543
local terms energy: -121.008004
where:
bonds (distance) C4'-P energy: -21.609
bonds (distance) P-C4' energy: -22.880
flat angles C4'-P-C4' energy: -21.078
flat angles P-C4'-P energy: -22.820
tors. eta vs tors. theta energy: -32.621
Dist. restrs. and SS energy: 4.265 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 9
Temperature: 0.900000
Total energy: -457.652862 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -457.652862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -459.814420 (E_RNA)
where:
Base-Base interactions energy: -331.489
where: short stacking energy: -119.843
Base-Backbone interact. energy: -0.795
local terms energy: -127.530477
where:
bonds (distance) C4'-P energy: -21.901
bonds (distance) P-C4' energy: -29.129
flat angles C4'-P-C4' energy: -23.559
flat angles P-C4'-P energy: -26.020
tors. eta vs tors. theta energy: -26.922
Dist. restrs. and SS energy: 2.162 (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: 8
=====================================
Write number: 9
Temperature: 0.950000
Total energy: -518.279710 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.279710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.682731 (E_RNA)
where:
Base-Base interactions energy: -363.849
where: short stacking energy: -132.070
Base-Backbone interact. energy: -0.003
local terms energy: -154.831053
where:
bonds (distance) C4'-P energy: -29.903
bonds (distance) P-C4' energy: -32.655
flat angles C4'-P-C4' energy: -30.642
flat angles P-C4'-P energy: -21.670
tors. eta vs tors. theta energy: -39.961
Dist. restrs. and SS energy: 0.403 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 9
Temperature: 1.000000
Total energy: -389.503190 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -389.503190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -399.959909 (E_RNA)
where:
Base-Base interactions energy: -288.352
where: short stacking energy: -93.876
Base-Backbone interact. energy: -0.601
local terms energy: -111.006641
where:
bonds (distance) C4'-P energy: -21.243
bonds (distance) P-C4' energy: -29.211
flat angles C4'-P-C4' energy: -24.729
flat angles P-C4'-P energy: -17.692
tors. eta vs tors. theta energy: -18.131
Dist. restrs. and SS energy: 10.457 (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: 9
=====================================
Write number: 9
Temperature: 1.050000
Total energy: -462.479270 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -462.479270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -464.952450 (E_RNA)
where:
Base-Base interactions energy: -338.935
where: short stacking energy: -127.921
Base-Backbone interact. energy: -0.233
local terms energy: -125.784864
where:
bonds (distance) C4'-P energy: -20.174
bonds (distance) P-C4' energy: -26.749
flat angles C4'-P-C4' energy: -23.457
flat angles P-C4'-P energy: -20.583
tors. eta vs tors. theta energy: -34.821
Dist. restrs. and SS energy: 2.473 (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: 1
=====================================
Write number: 9
Temperature: 1.100000
Total energy: -379.377436 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -379.377436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -384.089756 (E_RNA)
where:
Base-Base interactions energy: -277.238
where: short stacking energy: -100.191
Base-Backbone interact. energy: 1.838
local terms energy: -108.689828
where:
bonds (distance) C4'-P energy: -26.513
bonds (distance) P-C4' energy: -23.479
flat angles C4'-P-C4' energy: -22.381
flat angles P-C4'-P energy: -11.467
tors. eta vs tors. theta energy: -24.849
Dist. restrs. and SS energy: 4.712 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 9
Temperature: 1.150000
Total energy: -453.517648 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -453.517648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -454.903968 (E_RNA)
where:
Base-Base interactions energy: -334.683
where: short stacking energy: -124.931
Base-Backbone interact. energy: -0.331
local terms energy: -119.890181
where:
bonds (distance) C4'-P energy: -18.642
bonds (distance) P-C4' energy: -21.349
flat angles C4'-P-C4' energy: -21.086
flat angles P-C4'-P energy: -22.128
tors. eta vs tors. theta energy: -36.686
Dist. restrs. and SS energy: 1.386 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 9
Temperature: 1.200000
Total energy: -351.081238 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -351.081238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -360.826740 (E_RNA)
where:
Base-Base interactions energy: -256.659
where: short stacking energy: -100.540
Base-Backbone interact. energy: -0.522
local terms energy: -103.668290
where:
bonds (distance) C4'-P energy: -25.005
bonds (distance) P-C4' energy: -20.563
flat angles C4'-P-C4' energy: -18.310
flat angles P-C4'-P energy: -13.590
tors. eta vs tors. theta energy: -26.200
Dist. restrs. and SS energy: 9.746 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.023 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 9
Temperature: 1.250000
Total energy: -368.700622 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -368.700622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -378.670077 (E_RNA)
where:
Base-Base interactions energy: -270.910
where: short stacking energy: -101.098
Base-Backbone interact. energy: -0.556
local terms energy: -107.203936
where:
bonds (distance) C4'-P energy: -26.839
bonds (distance) P-C4' energy: -27.755
flat angles C4'-P-C4' energy: -17.604
flat angles P-C4'-P energy: -11.663
tors. eta vs tors. theta energy: -23.344
Dist. restrs. and SS energy: 9.969 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 9
Temperature: 1.300000
Total energy: -304.678018 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -304.678018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -316.773305 (E_RNA)
where:
Base-Base interactions energy: -226.587
where: short stacking energy: -79.907
Base-Backbone interact. energy: -1.431
local terms energy: -88.755985
where:
bonds (distance) C4'-P energy: -18.850
bonds (distance) P-C4' energy: -20.322
flat angles C4'-P-C4' energy: -14.086
flat angles P-C4'-P energy: -17.579
tors. eta vs tors. theta energy: -17.919
Dist. restrs. and SS energy: 12.095 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 9
Temperature: 1.350000
Total energy: -405.659301 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -405.659301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -415.213974 (E_RNA)
where:
Base-Base interactions energy: -305.374
where: short stacking energy: -115.030
Base-Backbone interact. energy: -0.398
local terms energy: -109.441937
where:
bonds (distance) C4'-P energy: -15.979
bonds (distance) P-C4' energy: -27.695
flat angles C4'-P-C4' energy: -21.548
flat angles P-C4'-P energy: -17.814
tors. eta vs tors. theta energy: -26.406
Dist. restrs. and SS energy: 9.555 (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: 8
=====================================
Write number: 10
Temperature: 0.900000
Total energy: -535.955758 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.955758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.169606 (E_RNA)
where:
Base-Base interactions energy: -383.420
where: short stacking energy: -142.419
Base-Backbone interact. energy: -0.003
local terms energy: -152.746472
where:
bonds (distance) C4'-P energy: -27.285
bonds (distance) P-C4' energy: -30.667
flat angles C4'-P-C4' energy: -26.945
flat angles P-C4'-P energy: -24.794
tors. eta vs tors. theta energy: -43.055
Dist. restrs. and SS energy: 0.214 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 10
Temperature: 0.950000
Total energy: -457.794867 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -457.794867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -461.052696 (E_RNA)
where:
Base-Base interactions energy: -331.271
where: short stacking energy: -122.176
Base-Backbone interact. energy: -1.288
local terms energy: -129.494204
where:
bonds (distance) C4'-P energy: -30.755
bonds (distance) P-C4' energy: -21.131
flat angles C4'-P-C4' energy: -25.049
flat angles P-C4'-P energy: -22.000
tors. eta vs tors. theta energy: -30.559
Dist. restrs. and SS energy: 3.258 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.001 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 10
Temperature: 1.000000
Total energy: -480.521972 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -480.521972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -483.984495 (E_RNA)
where:
Base-Base interactions energy: -345.336
where: short stacking energy: -130.233
Base-Backbone interact. energy: -0.302
local terms energy: -138.346233
where:
bonds (distance) C4'-P energy: -26.443
bonds (distance) P-C4' energy: -31.781
flat angles C4'-P-C4' energy: -26.633
flat angles P-C4'-P energy: -15.041
tors. eta vs tors. theta energy: -38.448
Dist. restrs. and SS energy: 3.463 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 10
Temperature: 1.050000
Total energy: -368.237556 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -368.237556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -376.820006 (E_RNA)
where:
Base-Base interactions energy: -270.098
where: short stacking energy: -97.472
Base-Backbone interact. energy: -0.642
local terms energy: -106.080301
where:
bonds (distance) C4'-P energy: -26.175
bonds (distance) P-C4' energy: -22.040
flat angles C4'-P-C4' energy: -25.532
flat angles P-C4'-P energy: -9.549
tors. eta vs tors. theta energy: -22.785
Dist. restrs. and SS energy: 8.582 (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: 7
=====================================
Write number: 10
Temperature: 1.100000
Total energy: -464.002918 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -464.002918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -466.192157 (E_RNA)
where:
Base-Base interactions energy: -325.081
where: short stacking energy: -132.231
Base-Backbone interact. energy: -0.613
local terms energy: -140.498396
where:
bonds (distance) C4'-P energy: -22.102
bonds (distance) P-C4' energy: -28.106
flat angles C4'-P-C4' energy: -24.173
flat angles P-C4'-P energy: -23.917
tors. eta vs tors. theta energy: -42.200
Dist. restrs. and SS energy: 2.189 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 10
Temperature: 1.150000
Total energy: -395.841259 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -395.841259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -401.365723 (E_RNA)
where:
Base-Base interactions energy: -284.515
where: short stacking energy: -106.732
Base-Backbone interact. energy: -0.339
local terms energy: -116.512162
where:
bonds (distance) C4'-P energy: -19.793
bonds (distance) P-C4' energy: -31.617
flat angles C4'-P-C4' energy: -19.653
flat angles P-C4'-P energy: -17.830
tors. eta vs tors. theta energy: -27.619
Dist. restrs. and SS energy: 5.524 (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: 5
=====================================
Write number: 10
Temperature: 1.200000
Total energy: -387.449650 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -387.449650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -392.054996 (E_RNA)
where:
Base-Base interactions energy: -289.426
where: short stacking energy: -114.220
Base-Backbone interact. energy: -1.049
local terms energy: -101.579655
where:
bonds (distance) C4'-P energy: -26.003
bonds (distance) P-C4' energy: -12.895
flat angles C4'-P-C4' energy: -25.162
flat angles P-C4'-P energy: -10.830
tors. eta vs tors. theta energy: -26.689
Dist. restrs. and SS energy: 4.605 (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: 4
=====================================
Write number: 10
Temperature: 1.250000
Total energy: -336.220725 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -336.220725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -344.725436 (E_RNA)
where:
Base-Base interactions energy: -237.837
where: short stacking energy: -79.877
Base-Backbone interact. energy: 2.050
local terms energy: -108.938697
where:
bonds (distance) C4'-P energy: -22.848
bonds (distance) P-C4' energy: -24.309
flat angles C4'-P-C4' energy: -22.594
flat angles P-C4'-P energy: -18.014
tors. eta vs tors. theta energy: -21.174
Dist. restrs. and SS energy: 8.505 (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: 10
Temperature: 1.300000
Total energy: -418.376399 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -418.376399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -427.305915 (E_RNA)
where:
Base-Base interactions energy: -304.474
where: short stacking energy: -106.629
Base-Backbone interact. energy: -0.131
local terms energy: -122.700500
where:
bonds (distance) C4'-P energy: -18.393
bonds (distance) P-C4' energy: -26.903
flat angles C4'-P-C4' energy: -25.199
flat angles P-C4'-P energy: -21.930
tors. eta vs tors. theta energy: -30.276
Dist. restrs. and SS energy: 8.930 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 10
Temperature: 1.350000
Total energy: -276.906103 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -276.906103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -295.384756 (E_RNA)
where:
Base-Base interactions energy: -197.518
where: short stacking energy: -66.838
Base-Backbone interact. energy: -1.242
local terms energy: -96.624826
where:
bonds (distance) C4'-P energy: -18.372
bonds (distance) P-C4' energy: -26.458
flat angles C4'-P-C4' energy: -23.319
flat angles P-C4'-P energy: -16.266
tors. eta vs tors. theta energy: -12.209
Dist. restrs. and SS energy: 18.479 (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: 8
=====================================
Write number: 11
Temperature: 0.900000
Total energy: -528.021512 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.021512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.935945 (E_RNA)
where:
Base-Base interactions energy: -390.257
where: short stacking energy: -151.099
Base-Backbone interact. energy: -0.235
local terms energy: -138.444013
where:
bonds (distance) C4'-P energy: -25.166
bonds (distance) P-C4' energy: -23.140
flat angles C4'-P-C4' energy: -28.580
flat angles P-C4'-P energy: -19.947
tors. eta vs tors. theta energy: -41.611
Dist. restrs. and SS energy: 0.914 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 11
Temperature: 0.950000
Total energy: -488.395715 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -488.395715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -493.268527 (E_RNA)
where:
Base-Base interactions energy: -348.299
where: short stacking energy: -129.705
Base-Backbone interact. energy: -0.851
local terms energy: -144.118887
where:
bonds (distance) C4'-P energy: -28.388
bonds (distance) P-C4' energy: -26.345
flat angles C4'-P-C4' energy: -28.703
flat angles P-C4'-P energy: -20.598
tors. eta vs tors. theta energy: -40.085
Dist. restrs. and SS energy: 4.873 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 11
Temperature: 1.000000
Total energy: -454.785969 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -454.785969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -458.210460 (E_RNA)
where:
Base-Base interactions energy: -318.963
where: short stacking energy: -114.600
Base-Backbone interact. energy: -0.669
local terms energy: -138.578336
where:
bonds (distance) C4'-P energy: -29.327
bonds (distance) P-C4' energy: -30.217
flat angles C4'-P-C4' energy: -25.119
flat angles P-C4'-P energy: -15.607
tors. eta vs tors. theta energy: -38.309
Dist. restrs. and SS energy: 3.424 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 11
Temperature: 1.050000
Total energy: -478.559187 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -478.559187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -487.336144 (E_RNA)
where:
Base-Base interactions energy: -358.597
where: short stacking energy: -136.724
Base-Backbone interact. energy: 0.951
local terms energy: -129.690133
where:
bonds (distance) C4'-P energy: -25.922
bonds (distance) P-C4' energy: -23.562
flat angles C4'-P-C4' energy: -23.461
flat angles P-C4'-P energy: -20.514
tors. eta vs tors. theta energy: -36.232
Dist. restrs. and SS energy: 8.777 (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: 2
=====================================
Write number: 11
Temperature: 1.100000
Total energy: -373.429111 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -373.429111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -381.041658 (E_RNA)
where:
Base-Base interactions energy: -265.093
where: short stacking energy: -87.938
Base-Backbone interact. energy: -0.580
local terms energy: -115.368940
where:
bonds (distance) C4'-P energy: -27.642
bonds (distance) P-C4' energy: -28.382
flat angles C4'-P-C4' energy: -24.461
flat angles P-C4'-P energy: -18.558
tors. eta vs tors. theta energy: -16.326
Dist. restrs. and SS energy: 7.613 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 11
Temperature: 1.150000
Total energy: -412.149365 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -412.149365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -413.806706 (E_RNA)
where:
Base-Base interactions energy: -303.528
where: short stacking energy: -107.056
Base-Backbone interact. energy: 3.314
local terms energy: -113.592728
where:
bonds (distance) C4'-P energy: -26.053
bonds (distance) P-C4' energy: -20.037
flat angles C4'-P-C4' energy: -19.846
flat angles P-C4'-P energy: -20.842
tors. eta vs tors. theta energy: -26.814
Dist. restrs. and SS energy: 1.657 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 11
Temperature: 1.200000
Total energy: -441.871376 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -441.871376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -443.387082 (E_RNA)
where:
Base-Base interactions energy: -304.491
where: short stacking energy: -112.310
Base-Backbone interact. energy: -0.560
local terms energy: -138.335717
where:
bonds (distance) C4'-P energy: -20.970
bonds (distance) P-C4' energy: -27.879
flat angles C4'-P-C4' energy: -29.756
flat angles P-C4'-P energy: -23.571
tors. eta vs tors. theta energy: -36.159
Dist. restrs. and SS energy: 1.516 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 11
Temperature: 1.250000
Total energy: -440.118206 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -440.118206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -442.627078 (E_RNA)
where:
Base-Base interactions energy: -313.903
where: short stacking energy: -117.843
Base-Backbone interact. energy: -0.141
local terms energy: -128.582821
where:
bonds (distance) C4'-P energy: -25.098
bonds (distance) P-C4' energy: -22.546
flat angles C4'-P-C4' energy: -28.708
flat angles P-C4'-P energy: -16.817
tors. eta vs tors. theta energy: -35.414
Dist. restrs. and SS energy: 2.509 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 11
Temperature: 1.300000
Total energy: -352.224288 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -352.224288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -364.503437 (E_RNA)
where:
Base-Base interactions energy: -247.845
where: short stacking energy: -86.254
Base-Backbone interact. energy: 2.130
local terms energy: -118.787898
where:
bonds (distance) C4'-P energy: -28.879
bonds (distance) P-C4' energy: -26.848
flat angles C4'-P-C4' energy: -23.544
flat angles P-C4'-P energy: -16.833
tors. eta vs tors. theta energy: -22.685
Dist. restrs. and SS energy: 12.279 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 11
Temperature: 1.350000
Total energy: -310.213184 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -310.213184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -319.070982 (E_RNA)
where:
Base-Base interactions energy: -224.268
where: short stacking energy: -74.339
Base-Backbone interact. energy: 0.925
local terms energy: -95.728175
where:
bonds (distance) C4'-P energy: -16.963
bonds (distance) P-C4' energy: -22.393
flat angles C4'-P-C4' energy: -19.948
flat angles P-C4'-P energy: -17.629
tors. eta vs tors. theta energy: -18.795
Dist. restrs. and SS energy: 8.858 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 12
Temperature: 0.900000
Total energy: -525.935825 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.935825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.754214 (E_RNA)
where:
Base-Base interactions energy: -370.931
where: short stacking energy: -142.469
Base-Backbone interact. energy: -0.003
local terms energy: -155.820612
where:
bonds (distance) C4'-P energy: -29.066
bonds (distance) P-C4' energy: -31.379
flat angles C4'-P-C4' energy: -31.422
flat angles P-C4'-P energy: -22.343
tors. eta vs tors. theta energy: -41.610
Dist. restrs. and SS energy: 0.818 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 12
Temperature: 0.950000
Total energy: -482.894098 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -482.894098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -487.749522 (E_RNA)
where:
Base-Base interactions energy: -340.534
where: short stacking energy: -126.006
Base-Backbone interact. energy: -0.865
local terms energy: -146.350725
where:
bonds (distance) C4'-P energy: -26.041
bonds (distance) P-C4' energy: -29.709
flat angles C4'-P-C4' energy: -29.896
flat angles P-C4'-P energy: -23.375
tors. eta vs tors. theta energy: -37.329
Dist. restrs. and SS energy: 4.855 (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: 7
=====================================
Write number: 12
Temperature: 1.000000
Total energy: -488.492345 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -488.492345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -494.379423 (E_RNA)
where:
Base-Base interactions energy: -353.894
where: short stacking energy: -141.398
Base-Backbone interact. energy: -0.416
local terms energy: -140.068927
where:
bonds (distance) C4'-P energy: -24.733
bonds (distance) P-C4' energy: -29.039
flat angles C4'-P-C4' energy: -28.350
flat angles P-C4'-P energy: -18.417
tors. eta vs tors. theta energy: -39.529
Dist. restrs. and SS energy: 5.887 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 12
Temperature: 1.050000
Total energy: -484.336486 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -484.336486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -484.522594 (E_RNA)
where:
Base-Base interactions energy: -344.156
where: short stacking energy: -118.535
Base-Backbone interact. energy: -0.921
local terms energy: -139.445230
where:
bonds (distance) C4'-P energy: -24.771
bonds (distance) P-C4' energy: -28.746
flat angles C4'-P-C4' energy: -32.284
flat angles P-C4'-P energy: -19.636
tors. eta vs tors. theta energy: -34.009
Dist. restrs. and SS energy: 0.186 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 12
Temperature: 1.100000
Total energy: -422.315243 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -422.315243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -424.835976 (E_RNA)
where:
Base-Base interactions energy: -308.603
where: short stacking energy: -108.080
Base-Backbone interact. energy: 0.877
local terms energy: -117.110473
where:
bonds (distance) C4'-P energy: -22.099
bonds (distance) P-C4' energy: -28.797
flat angles C4'-P-C4' energy: -20.979
flat angles P-C4'-P energy: -19.477
tors. eta vs tors. theta energy: -25.760
Dist. restrs. and SS energy: 2.521 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 12
Temperature: 1.150000
Total energy: -379.604919 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -379.604919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -384.784923 (E_RNA)
where:
Base-Base interactions energy: -285.837
where: short stacking energy: -94.336
Base-Backbone interact. energy: -0.511
local terms energy: -98.436643
where:
bonds (distance) C4'-P energy: -16.565
bonds (distance) P-C4' energy: -21.662
flat angles C4'-P-C4' energy: -13.778
flat angles P-C4'-P energy: -21.477
tors. eta vs tors. theta energy: -24.956
Dist. restrs. and SS energy: 5.180 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 12
Temperature: 1.200000
Total energy: -445.612006 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -445.612006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -448.132310 (E_RNA)
where:
Base-Base interactions energy: -317.586
where: short stacking energy: -113.151
Base-Backbone interact. energy: -0.098
local terms energy: -130.448873
where:
bonds (distance) C4'-P energy: -21.029
bonds (distance) P-C4' energy: -26.859
flat angles C4'-P-C4' energy: -24.036
flat angles P-C4'-P energy: -23.250
tors. eta vs tors. theta energy: -35.275
Dist. restrs. and SS energy: 2.520 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 12
Temperature: 1.250000
Total energy: -456.457310 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -456.457310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -459.847476 (E_RNA)
where:
Base-Base interactions energy: -336.541
where: short stacking energy: -125.309
Base-Backbone interact. energy: -0.123
local terms energy: -125.966793
where:
bonds (distance) C4'-P energy: -21.440
bonds (distance) P-C4' energy: -24.438
flat angles C4'-P-C4' energy: -26.872
flat angles P-C4'-P energy: -19.241
tors. eta vs tors. theta energy: -33.976
Dist. restrs. and SS energy: 3.390 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.783 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 12
Temperature: 1.300000
Total energy: -351.727927 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -351.727927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -359.417757 (E_RNA)
where:
Base-Base interactions energy: -277.665
where: short stacking energy: -106.405
Base-Backbone interact. energy: 2.568
local terms energy: -84.321075
where:
bonds (distance) C4'-P energy: -15.756
bonds (distance) P-C4' energy: -14.973
flat angles C4'-P-C4' energy: -10.722
flat angles P-C4'-P energy: -13.138
tors. eta vs tors. theta energy: -29.732
Dist. restrs. and SS energy: 7.690 (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: 3
=====================================
Write number: 12
Temperature: 1.350000
Total energy: -316.260055 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -316.260055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -333.531712 (E_RNA)
where:
Base-Base interactions energy: -250.866
where: short stacking energy: -93.876
Base-Backbone interact. energy: -1.524
local terms energy: -81.141504
where:
bonds (distance) C4'-P energy: -14.761
bonds (distance) P-C4' energy: -23.286
flat angles C4'-P-C4' energy: -11.064
flat angles P-C4'-P energy: -9.518
tors. eta vs tors. theta energy: -22.512
Dist. restrs. and SS energy: 17.272 (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: 8
=====================================
Write number: 13
Temperature: 0.900000
Total energy: -541.007692 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.007692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.647408 (E_RNA)
where:
Base-Base interactions energy: -382.517
where: short stacking energy: -148.676
Base-Backbone interact. energy: -0.007
local terms energy: -159.123996
where:
bonds (distance) C4'-P energy: -31.232
bonds (distance) P-C4' energy: -27.604
flat angles C4'-P-C4' energy: -30.121
flat angles P-C4'-P energy: -26.471
tors. eta vs tors. theta energy: -43.696
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: 13
Temperature: 0.950000
Total energy: -505.102367 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.102367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.670180 (E_RNA)
where:
Base-Base interactions energy: -356.508
where: short stacking energy: -137.042
Base-Backbone interact. energy: -0.581
local terms energy: -151.580995
where:
bonds (distance) C4'-P energy: -32.105
bonds (distance) P-C4' energy: -25.592
flat angles C4'-P-C4' energy: -31.334
flat angles P-C4'-P energy: -23.599
tors. eta vs tors. theta energy: -38.951
Dist. restrs. and SS energy: 3.568 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 13
Temperature: 1.000000
Total energy: -470.684071 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -470.684071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -475.013667 (E_RNA)
where:
Base-Base interactions energy: -336.397
where: short stacking energy: -125.624
Base-Backbone interact. energy: -0.479
local terms energy: -138.138081
where:
bonds (distance) C4'-P energy: -27.285
bonds (distance) P-C4' energy: -28.750
flat angles C4'-P-C4' energy: -26.402
flat angles P-C4'-P energy: -20.638
tors. eta vs tors. theta energy: -35.062
Dist. restrs. and SS energy: 4.330 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 13
Temperature: 1.050000
Total energy: -454.513172 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -454.513172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -454.982933 (E_RNA)
where:
Base-Base interactions energy: -325.252
where: short stacking energy: -120.112
Base-Backbone interact. energy: 1.450
local terms energy: -131.181259
where:
bonds (distance) C4'-P energy: -30.630
bonds (distance) P-C4' energy: -30.625
flat angles C4'-P-C4' energy: -20.772
flat angles P-C4'-P energy: -19.360
tors. eta vs tors. theta energy: -29.795
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: 6
=====================================
Write number: 13
Temperature: 1.100000
Total energy: -486.945917 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -486.945917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -487.047219 (E_RNA)
where:
Base-Base interactions energy: -358.367
where: short stacking energy: -128.139
Base-Backbone interact. energy: -0.705
local terms energy: -127.975291
where:
bonds (distance) C4'-P energy: -22.467
bonds (distance) P-C4' energy: -22.709
flat angles C4'-P-C4' energy: -29.768
flat angles P-C4'-P energy: -14.910
tors. eta vs tors. theta energy: -38.121
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: 6, replica: 10
=====================================
Write number: 13
Temperature: 1.150000
Total energy: -474.343658 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -474.343658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -475.653828 (E_RNA)
where:
Base-Base interactions energy: -342.718
where: short stacking energy: -134.771
Base-Backbone interact. energy: -0.120
local terms energy: -132.816258
where:
bonds (distance) C4'-P energy: -22.653
bonds (distance) P-C4' energy: -25.118
flat angles C4'-P-C4' energy: -26.469
flat angles P-C4'-P energy: -18.314
tors. eta vs tors. theta energy: -40.263
Dist. restrs. and SS energy: 1.310 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 13
Temperature: 1.200000
Total energy: -394.317421 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -394.317421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -405.885859 (E_RNA)
where:
Base-Base interactions energy: -297.648
where: short stacking energy: -108.028
Base-Backbone interact. energy: -1.027
local terms energy: -107.211204
where:
bonds (distance) C4'-P energy: -21.971
bonds (distance) P-C4' energy: -16.837
flat angles C4'-P-C4' energy: -25.965
flat angles P-C4'-P energy: -16.019
tors. eta vs tors. theta energy: -26.420
Dist. restrs. and SS energy: 11.568 (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: 1
=====================================
Write number: 13
Temperature: 1.250000
Total energy: -446.276723 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -446.276723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -450.995620 (E_RNA)
where:
Base-Base interactions energy: -329.627
where: short stacking energy: -123.641
Base-Backbone interact. energy: 0.187
local terms energy: -121.554951
where:
bonds (distance) C4'-P energy: -23.183
bonds (distance) P-C4' energy: -19.422
flat angles C4'-P-C4' energy: -24.122
flat angles P-C4'-P energy: -17.934
tors. eta vs tors. theta energy: -36.894
Dist. restrs. and SS energy: 4.719 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 13
Temperature: 1.300000
Total energy: -350.487029 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -350.487029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -359.038061 (E_RNA)
where:
Base-Base interactions energy: -257.749
where: short stacking energy: -87.538
Base-Backbone interact. energy: -0.495
local terms energy: -100.793468
where:
bonds (distance) C4'-P energy: -23.116
bonds (distance) P-C4' energy: -19.338
flat angles C4'-P-C4' energy: -16.726
flat angles P-C4'-P energy: -20.087
tors. eta vs tors. theta energy: -21.526
Dist. restrs. and SS energy: 8.551 (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: 13
Temperature: 1.350000
Total energy: -305.729248 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -305.729248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -320.982060 (E_RNA)
where:
Base-Base interactions energy: -212.421
where: short stacking energy: -70.669
Base-Backbone interact. energy: -1.229
local terms energy: -107.331533
where:
bonds (distance) C4'-P energy: -27.116
bonds (distance) P-C4' energy: -27.131
flat angles C4'-P-C4' energy: -20.619
flat angles P-C4'-P energy: -17.290
tors. eta vs tors. theta energy: -15.175
Dist. restrs. and SS energy: 15.253 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 14
Temperature: 0.900000
Total energy: -521.907101 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.907101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.325904 (E_RNA)
where:
Base-Base interactions energy: -372.055
where: short stacking energy: -141.511
Base-Backbone interact. energy: -0.009
local terms energy: -150.262204
where:
bonds (distance) C4'-P energy: -25.991
bonds (distance) P-C4' energy: -28.446
flat angles C4'-P-C4' energy: -28.114
flat angles P-C4'-P energy: -22.384
tors. eta vs tors. theta energy: -45.327
Dist. restrs. and SS energy: 0.419 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 14
Temperature: 0.950000
Total energy: -499.916732 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.916732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.578637 (E_RNA)
where:
Base-Base interactions energy: -357.181
where: short stacking energy: -145.450
Base-Backbone interact. energy: -0.925
local terms energy: -146.472892
where:
bonds (distance) C4'-P energy: -30.933
bonds (distance) P-C4' energy: -22.687
flat angles C4'-P-C4' energy: -27.227
flat angles P-C4'-P energy: -24.190
tors. eta vs tors. theta energy: -41.436
Dist. restrs. and SS energy: 4.662 (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: 14
Temperature: 1.000000
Total energy: -476.169150 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -476.169150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -478.162873 (E_RNA)
where:
Base-Base interactions energy: -334.353
where: short stacking energy: -122.757
Base-Backbone interact. energy: -0.670
local terms energy: -143.139721
where:
bonds (distance) C4'-P energy: -31.258
bonds (distance) P-C4' energy: -28.002
flat angles C4'-P-C4' energy: -25.474
flat angles P-C4'-P energy: -23.436
tors. eta vs tors. theta energy: -34.969
Dist. restrs. and SS energy: 1.994 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 14
Temperature: 1.050000
Total energy: -461.889310 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -461.889310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -462.424237 (E_RNA)
where:
Base-Base interactions energy: -339.463
where: short stacking energy: -129.796
Base-Backbone interact. energy: 0.304
local terms energy: -123.264763
where:
bonds (distance) C4'-P energy: -22.440
bonds (distance) P-C4' energy: -28.878
flat angles C4'-P-C4' energy: -24.736
flat angles P-C4'-P energy: -21.116
tors. eta vs tors. theta energy: -26.095
Dist. restrs. and SS energy: 0.535 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 14
Temperature: 1.100000
Total energy: -518.118748 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.118748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.942578 (E_RNA)
where:
Base-Base interactions energy: -372.503
where: short stacking energy: -141.324
Base-Backbone interact. energy: -0.141
local terms energy: -147.298733
where:
bonds (distance) C4'-P energy: -28.180
bonds (distance) P-C4' energy: -23.362
flat angles C4'-P-C4' energy: -29.732
flat angles P-C4'-P energy: -23.199
tors. eta vs tors. theta energy: -42.825
Dist. restrs. and SS energy: 1.824 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 14
Temperature: 1.150000
Total energy: -477.641067 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -477.641067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -477.991028 (E_RNA)
where:
Base-Base interactions energy: -359.012
where: short stacking energy: -130.904
Base-Backbone interact. energy: -0.253
local terms energy: -118.890130
where:
bonds (distance) C4'-P energy: -15.579
bonds (distance) P-C4' energy: -21.695
flat angles C4'-P-C4' energy: -22.554
flat angles P-C4'-P energy: -23.795
tors. eta vs tors. theta energy: -35.267
Dist. restrs. and SS energy: 0.350 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.164 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 14
Temperature: 1.200000
Total energy: -446.676236 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -446.676236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -450.635750 (E_RNA)
where:
Base-Base interactions energy: -322.680
where: short stacking energy: -121.135
Base-Backbone interact. energy: -0.625
local terms energy: -127.697955
where:
bonds (distance) C4'-P energy: -16.983
bonds (distance) P-C4' energy: -28.255
flat angles C4'-P-C4' energy: -24.598
flat angles P-C4'-P energy: -21.080
tors. eta vs tors. theta energy: -36.782
Dist. restrs. and SS energy: 3.960 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.367 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 14
Temperature: 1.250000
Total energy: -355.422695 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -355.422695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -364.887421 (E_RNA)
where:
Base-Base interactions energy: -247.185
where: short stacking energy: -93.399
Base-Backbone interact. energy: -0.892
local terms energy: -116.810241
where:
bonds (distance) C4'-P energy: -22.241
bonds (distance) P-C4' energy: -26.539
flat angles C4'-P-C4' energy: -26.115
flat angles P-C4'-P energy: -18.528
tors. eta vs tors. theta energy: -23.388
Dist. restrs. and SS energy: 9.465 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 14
Temperature: 1.300000
Total energy: -354.473687 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -354.473687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -363.591570 (E_RNA)
where:
Base-Base interactions energy: -264.388
where: short stacking energy: -93.213
Base-Backbone interact. energy: 1.997
local terms energy: -101.201111
where:
bonds (distance) C4'-P energy: -18.191
bonds (distance) P-C4' energy: -28.213
flat angles C4'-P-C4' energy: -25.089
flat angles P-C4'-P energy: -13.912
tors. eta vs tors. theta energy: -15.796
Dist. restrs. and SS energy: 9.118 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 14
Temperature: 1.350000
Total energy: -316.367622 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -316.367622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -332.461728 (E_RNA)
where:
Base-Base interactions energy: -241.551
where: short stacking energy: -90.884
Base-Backbone interact. energy: -1.397
local terms energy: -90.610804
where:
bonds (distance) C4'-P energy: -14.940
bonds (distance) P-C4' energy: -13.850
flat angles C4'-P-C4' energy: -18.844
flat angles P-C4'-P energy: -22.085
tors. eta vs tors. theta energy: -20.893
Dist. restrs. and SS energy: 16.094 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.097 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 15
Temperature: 0.900000
Total energy: -538.814748 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.814748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.947889 (E_RNA)
where:
Base-Base interactions energy: -383.693
where: short stacking energy: -148.149
Base-Backbone interact. energy: -0.072
local terms energy: -155.183069
where:
bonds (distance) C4'-P energy: -26.647
bonds (distance) P-C4' energy: -28.013
flat angles C4'-P-C4' energy: -32.448
flat angles P-C4'-P energy: -24.895
tors. eta vs tors. theta energy: -43.181
Dist. restrs. and SS energy: 0.133 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 15
Temperature: 0.950000
Total energy: -510.065530 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.065530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.254436 (E_RNA)
where:
Base-Base interactions energy: -364.571
where: short stacking energy: -142.707
Base-Backbone interact. energy: -1.201
local terms energy: -149.481921
where:
bonds (distance) C4'-P energy: -27.320
bonds (distance) P-C4' energy: -30.468
flat angles C4'-P-C4' energy: -29.129
flat angles P-C4'-P energy: -21.354
tors. eta vs tors. theta energy: -41.212
Dist. restrs. and SS energy: 5.189 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 15
Temperature: 1.000000
Total energy: -494.486096 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -494.486096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -497.194279 (E_RNA)
where:
Base-Base interactions energy: -359.437
where: short stacking energy: -137.079
Base-Backbone interact. energy: -0.214
local terms energy: -137.543098
where:
bonds (distance) C4'-P energy: -26.225
bonds (distance) P-C4' energy: -24.764
flat angles C4'-P-C4' energy: -28.669
flat angles P-C4'-P energy: -22.069
tors. eta vs tors. theta energy: -35.816
Dist. restrs. and SS energy: 2.708 (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: 10
=====================================
Write number: 15
Temperature: 1.050000
Total energy: -509.034915 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.034915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.190990 (E_RNA)
where:
Base-Base interactions energy: -373.738
where: short stacking energy: -141.452
Base-Backbone interact. energy: -0.101
local terms energy: -135.351768
where:
bonds (distance) C4'-P energy: -23.229
bonds (distance) P-C4' energy: -24.477
flat angles C4'-P-C4' energy: -24.779
flat angles P-C4'-P energy: -22.987
tors. eta vs tors. theta energy: -39.880
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: 5
=====================================
Write number: 15
Temperature: 1.100000
Total energy: -434.415204 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -434.415204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -437.535036 (E_RNA)
where:
Base-Base interactions energy: -310.422
where: short stacking energy: -110.379
Base-Backbone interact. energy: 1.847
local terms energy: -128.960248
where:
bonds (distance) C4'-P energy: -28.731
bonds (distance) P-C4' energy: -29.682
flat angles C4'-P-C4' energy: -22.472
flat angles P-C4'-P energy: -18.001
tors. eta vs tors. theta energy: -30.074
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: 6, replica: 6
=====================================
Write number: 15
Temperature: 1.150000
Total energy: -494.594271 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -494.594271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -495.074217 (E_RNA)
where:
Base-Base interactions energy: -363.803
where: short stacking energy: -135.309
Base-Backbone interact. energy: -0.731
local terms energy: -130.541012
where:
bonds (distance) C4'-P energy: -22.249
bonds (distance) P-C4' energy: -25.453
flat angles C4'-P-C4' energy: -23.083
flat angles P-C4'-P energy: -21.003
tors. eta vs tors. theta energy: -38.753
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: 1
=====================================
Write number: 15
Temperature: 1.200000
Total energy: -458.147126 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -458.147126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -460.526384 (E_RNA)
where:
Base-Base interactions energy: -330.953
where: short stacking energy: -123.463
Base-Backbone interact. energy: -0.443
local terms energy: -129.130725
where:
bonds (distance) C4'-P energy: -23.111
bonds (distance) P-C4' energy: -25.103
flat angles C4'-P-C4' energy: -23.109
flat angles P-C4'-P energy: -20.769
tors. eta vs tors. theta energy: -37.038
Dist. restrs. and SS energy: 2.379 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 15
Temperature: 1.250000
Total energy: -370.865300 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -370.865300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -381.795242 (E_RNA)
where:
Base-Base interactions energy: -275.374
where: short stacking energy: -101.509
Base-Backbone interact. energy: 2.248
local terms energy: -108.833504
where:
bonds (distance) C4'-P energy: -22.122
bonds (distance) P-C4' energy: -23.855
flat angles C4'-P-C4' energy: -29.083
flat angles P-C4'-P energy: -11.425
tors. eta vs tors. theta energy: -22.348
Dist. restrs. and SS energy: 10.930 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.164 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 15
Temperature: 1.300000
Total energy: -359.763739 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -359.763739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -365.367538 (E_RNA)
where:
Base-Base interactions energy: -274.410
where: short stacking energy: -92.507
Base-Backbone interact. energy: -1.037
local terms energy: -89.920670
where:
bonds (distance) C4'-P energy: -21.826
bonds (distance) P-C4' energy: -19.242
flat angles C4'-P-C4' energy: -14.624
flat angles P-C4'-P energy: -13.241
tors. eta vs tors. theta energy: -20.987
Dist. restrs. and SS energy: 5.604 (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: 3
=====================================
Write number: 15
Temperature: 1.350000
Total energy: -355.757273 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -355.757273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -368.161409 (E_RNA)
where:
Base-Base interactions energy: -264.427
where: short stacking energy: -95.984
Base-Backbone interact. energy: 0.453
local terms energy: -104.186993
where:
bonds (distance) C4'-P energy: -19.800
bonds (distance) P-C4' energy: -22.644
flat angles C4'-P-C4' energy: -21.165
flat angles P-C4'-P energy: -18.819
tors. eta vs tors. theta energy: -21.759
Dist. restrs. and SS energy: 12.404 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 16
Temperature: 0.900000
Total energy: -516.377934 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.377934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.944545 (E_RNA)
where:
Base-Base interactions energy: -365.909
where: short stacking energy: -145.049
Base-Backbone interact. energy: -1.011
local terms energy: -152.025414
where:
bonds (distance) C4'-P energy: -26.466
bonds (distance) P-C4' energy: -31.707
flat angles C4'-P-C4' energy: -31.741
flat angles P-C4'-P energy: -21.641
tors. eta vs tors. theta energy: -40.470
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: 2, replica: 8
=====================================
Write number: 16
Temperature: 0.950000
Total energy: -532.552252 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.552252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.657319 (E_RNA)
where:
Base-Base interactions energy: -377.828
where: short stacking energy: -146.151
Base-Backbone interact. energy: -0.176
local terms energy: -154.653585
where:
bonds (distance) C4'-P energy: -27.666
bonds (distance) P-C4' energy: -29.326
flat angles C4'-P-C4' energy: -31.940
flat angles P-C4'-P energy: -22.732
tors. eta vs tors. theta energy: -42.988
Dist. restrs. and SS energy: 0.105 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 16
Temperature: 1.000000
Total energy: -516.505591 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.505591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.880716 (E_RNA)
where:
Base-Base interactions energy: -368.467
where: short stacking energy: -141.059
Base-Backbone interact. energy: -1.018
local terms energy: -147.395777
where:
bonds (distance) C4'-P energy: -24.895
bonds (distance) P-C4' energy: -30.983
flat angles C4'-P-C4' energy: -26.807
flat angles P-C4'-P energy: -23.696
tors. eta vs tors. theta energy: -41.014
Dist. restrs. and SS energy: 0.375 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 16
Temperature: 1.050000
Total energy: -460.751289 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -460.751289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -463.193502 (E_RNA)
where:
Base-Base interactions energy: -338.318
where: short stacking energy: -121.902
Base-Backbone interact. energy: -0.309
local terms energy: -124.566560
where:
bonds (distance) C4'-P energy: -25.233
bonds (distance) P-C4' energy: -19.546
flat angles C4'-P-C4' energy: -23.187
flat angles P-C4'-P energy: -17.907
tors. eta vs tors. theta energy: -38.694
Dist. restrs. and SS energy: 2.442 (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: 6
=====================================
Write number: 16
Temperature: 1.100000
Total energy: -498.142689 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -498.142689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -498.498026 (E_RNA)
where:
Base-Base interactions energy: -357.055
where: short stacking energy: -129.490
Base-Backbone interact. energy: -0.236
local terms energy: -141.207729
where:
bonds (distance) C4'-P energy: -28.872
bonds (distance) P-C4' energy: -25.353
flat angles C4'-P-C4' energy: -29.801
flat angles P-C4'-P energy: -18.126
tors. eta vs tors. theta energy: -39.057
Dist. restrs. and SS energy: 0.355 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 16
Temperature: 1.150000
Total energy: -445.901432 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -445.901432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -446.957048 (E_RNA)
where:
Base-Base interactions energy: -323.763
where: short stacking energy: -121.183
Base-Backbone interact. energy: 2.723
local terms energy: -125.917699
where:
bonds (distance) C4'-P energy: -23.375
bonds (distance) P-C4' energy: -25.612
flat angles C4'-P-C4' energy: -29.705
flat angles P-C4'-P energy: -17.179
tors. eta vs tors. theta energy: -30.047
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: 7, replica: 4
=====================================
Write number: 16
Temperature: 1.200000
Total energy: -391.365604 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -391.365604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -398.767769 (E_RNA)
where:
Base-Base interactions energy: -292.934
where: short stacking energy: -102.519
Base-Backbone interact. energy: 2.405
local terms energy: -108.239338
where:
bonds (distance) C4'-P energy: -20.220
bonds (distance) P-C4' energy: -28.348
flat angles C4'-P-C4' energy: -24.393
flat angles P-C4'-P energy: -14.858
tors. eta vs tors. theta energy: -20.420
Dist. restrs. and SS energy: 7.402 (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: 1
=====================================
Write number: 16
Temperature: 1.250000
Total energy: -461.905739 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -461.905739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -463.701862 (E_RNA)
where:
Base-Base interactions energy: -330.726
where: short stacking energy: -117.734
Base-Backbone interact. energy: -0.657
local terms energy: -132.318170
where:
bonds (distance) C4'-P energy: -22.931
bonds (distance) P-C4' energy: -28.550
flat angles C4'-P-C4' energy: -26.304
flat angles P-C4'-P energy: -17.093
tors. eta vs tors. theta energy: -37.439
Dist. restrs. and SS energy: 1.796 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 16
Temperature: 1.300000
Total energy: -327.514243 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -327.514243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -339.191713 (E_RNA)
where:
Base-Base interactions energy: -243.398
where: short stacking energy: -91.817
Base-Backbone interact. energy: -0.466
local terms energy: -97.430674
where:
bonds (distance) C4'-P energy: -12.549
bonds (distance) P-C4' energy: -20.613
flat angles C4'-P-C4' energy: -17.745
flat angles P-C4'-P energy: -24.715
tors. eta vs tors. theta energy: -21.809
Dist. restrs. and SS energy: 11.677 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.103 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 16
Temperature: 1.350000
Total energy: -370.018428 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -370.018428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -378.089057 (E_RNA)
where:
Base-Base interactions energy: -261.352
where: short stacking energy: -101.633
Base-Backbone interact. energy: -0.320
local terms energy: -116.417096
where:
bonds (distance) C4'-P energy: -26.806
bonds (distance) P-C4' energy: -25.965
flat angles C4'-P-C4' energy: -21.398
flat angles P-C4'-P energy: -16.006
tors. eta vs tors. theta energy: -26.242
Dist. restrs. and SS energy: 8.071 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 17
Temperature: 0.900000
Total energy: -510.138801 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.138801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.916889 (E_RNA)
where:
Base-Base interactions energy: -357.605
where: short stacking energy: -144.476
Base-Backbone interact. energy: -0.067
local terms energy: -154.245213
where:
bonds (distance) C4'-P energy: -24.480
bonds (distance) P-C4' energy: -30.119
flat angles C4'-P-C4' energy: -30.814
flat angles P-C4'-P energy: -26.870
tors. eta vs tors. theta energy: -41.962
Dist. restrs. and SS energy: 1.778 (S_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: 17
Temperature: 0.950000
Total energy: -533.872809 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.872809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.222325 (E_RNA)
where:
Base-Base interactions energy: -387.140
where: short stacking energy: -150.456
Base-Backbone interact. energy: -0.192
local terms energy: -146.890708
where:
bonds (distance) C4'-P energy: -28.006
bonds (distance) P-C4' energy: -30.601
flat angles C4'-P-C4' energy: -28.224
flat angles P-C4'-P energy: -17.766
tors. eta vs tors. theta energy: -42.293
Dist. restrs. and SS energy: 0.350 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 17
Temperature: 1.000000
Total energy: -528.985715 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.985715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.473866 (E_RNA)
where:
Base-Base interactions energy: -378.583
where: short stacking energy: -144.368
Base-Backbone interact. energy: -0.345
local terms energy: -150.545959
where:
bonds (distance) C4'-P energy: -25.898
bonds (distance) P-C4' energy: -23.592
flat angles C4'-P-C4' energy: -31.458
flat angles P-C4'-P energy: -25.461
tors. eta vs tors. theta energy: -44.135
Dist. restrs. and SS energy: 0.488 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 17
Temperature: 1.050000
Total energy: -513.230405 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.230405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.449718 (E_RNA)
where:
Base-Base interactions energy: -372.176
where: short stacking energy: -137.958
Base-Backbone interact. energy: -0.248
local terms energy: -141.025865
where:
bonds (distance) C4'-P energy: -21.752
bonds (distance) P-C4' energy: -26.605
flat angles C4'-P-C4' energy: -30.917
flat angles P-C4'-P energy: -20.247
tors. eta vs tors. theta energy: -41.504
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: 9
=====================================
Write number: 17
Temperature: 1.100000
Total energy: -463.413452 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -463.413452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -466.005472 (E_RNA)
where:
Base-Base interactions energy: -348.678
where: short stacking energy: -131.189
Base-Backbone interact. energy: -0.260
local terms energy: -117.067576
where:
bonds (distance) C4'-P energy: -20.538
bonds (distance) P-C4' energy: -20.698
flat angles C4'-P-C4' energy: -21.309
flat angles P-C4'-P energy: -22.454
tors. eta vs tors. theta energy: -32.069
Dist. restrs. and SS energy: 2.592 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 17
Temperature: 1.150000
Total energy: -452.170860 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -452.170860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -453.850752 (E_RNA)
where:
Base-Base interactions energy: -325.893
where: short stacking energy: -116.137
Base-Backbone interact. energy: 0.199
local terms energy: -128.156886
where:
bonds (distance) C4'-P energy: -20.765
bonds (distance) P-C4' energy: -28.137
flat angles C4'-P-C4' energy: -30.955
flat angles P-C4'-P energy: -15.911
tors. eta vs tors. theta energy: -32.388
Dist. restrs. and SS energy: 1.680 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 17
Temperature: 1.200000
Total energy: -412.371863 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -412.371863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -415.908875 (E_RNA)
where:
Base-Base interactions energy: -305.492
where: short stacking energy: -104.411
Base-Backbone interact. energy: -1.048
local terms energy: -109.369362
where:
bonds (distance) C4'-P energy: -23.129
bonds (distance) P-C4' energy: -26.969
flat angles C4'-P-C4' energy: -18.031
flat angles P-C4'-P energy: -15.076
tors. eta vs tors. theta energy: -26.165
Dist. restrs. and SS energy: 3.537 (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: 17
Temperature: 1.250000
Total energy: -452.256153 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -452.256153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -453.860026 (E_RNA)
where:
Base-Base interactions energy: -330.103
where: short stacking energy: -118.775
Base-Backbone interact. energy: -1.498
local terms energy: -122.259025
where:
bonds (distance) C4'-P energy: -20.642
bonds (distance) P-C4' energy: -25.021
flat angles C4'-P-C4' energy: -27.533
flat angles P-C4'-P energy: -13.469
tors. eta vs tors. theta energy: -35.594
Dist. restrs. and SS energy: 1.604 (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: 17
Temperature: 1.300000
Total energy: -353.430626 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -353.430626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -359.912045 (E_RNA)
where:
Base-Base interactions energy: -257.578
where: short stacking energy: -91.878
Base-Backbone interact. energy: -1.300
local terms energy: -101.034398
where:
bonds (distance) C4'-P energy: -16.805
bonds (distance) P-C4' energy: -25.853
flat angles C4'-P-C4' energy: -19.539
flat angles P-C4'-P energy: -14.526
tors. eta vs tors. theta energy: -24.312
Dist. restrs. and SS energy: 6.481 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 17
Temperature: 1.350000
Total energy: -377.344761 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -377.344761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -387.287888 (E_RNA)
where:
Base-Base interactions energy: -276.703
where: short stacking energy: -98.337
Base-Backbone interact. energy: -0.692
local terms energy: -109.892853
where:
bonds (distance) C4'-P energy: -22.952
bonds (distance) P-C4' energy: -21.282
flat angles C4'-P-C4' energy: -20.279
flat angles P-C4'-P energy: -15.315
tors. eta vs tors. theta energy: -30.065
Dist. restrs. and SS energy: 9.943 (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: 8
=====================================
Write number: 18
Temperature: 0.900000
Total energy: -550.424335 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.424335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.680500 (E_RNA)
where:
Base-Base interactions energy: -395.200
where: short stacking energy: -153.515
Base-Backbone interact. energy: -0.052
local terms energy: -155.428486
where:
bonds (distance) C4'-P energy: -26.163
bonds (distance) P-C4' energy: -29.677
flat angles C4'-P-C4' energy: -28.556
flat angles P-C4'-P energy: -23.581
tors. eta vs tors. theta energy: -47.452
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: 7
=====================================
Write number: 18
Temperature: 0.950000
Total energy: -498.996316 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -498.996316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.786565 (E_RNA)
where:
Base-Base interactions energy: -357.246
where: short stacking energy: -139.014
Base-Backbone interact. energy: -0.469
local terms energy: -144.072036
where:
bonds (distance) C4'-P energy: -23.996
bonds (distance) P-C4' energy: -29.791
flat angles C4'-P-C4' energy: -29.687
flat angles P-C4'-P energy: -22.421
tors. eta vs tors. theta energy: -38.177
Dist. restrs. and SS energy: 2.790 (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: 6
=====================================
Write number: 18
Temperature: 1.000000
Total energy: -531.529565 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.529565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.685525 (E_RNA)
where:
Base-Base interactions energy: -382.242
where: short stacking energy: -148.027
Base-Backbone interact. energy: -0.168
local terms energy: -149.275682
where:
bonds (distance) C4'-P energy: -30.522
bonds (distance) P-C4' energy: -18.749
flat angles C4'-P-C4' energy: -30.774
flat angles P-C4'-P energy: -25.554
tors. eta vs tors. theta energy: -43.677
Dist. restrs. and SS energy: 0.156 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 18
Temperature: 1.050000
Total energy: -520.748371 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.748371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.052987 (E_RNA)
where:
Base-Base interactions energy: -377.025
where: short stacking energy: -144.127
Base-Backbone interact. energy: -0.149
local terms energy: -143.878826
where:
bonds (distance) C4'-P energy: -24.334
bonds (distance) P-C4' energy: -32.052
flat angles C4'-P-C4' energy: -23.311
flat angles P-C4'-P energy: -20.230
tors. eta vs tors. theta energy: -43.953
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: 18
Temperature: 1.100000
Total energy: -480.840257 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -480.840257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -482.535493 (E_RNA)
where:
Base-Base interactions energy: -348.023
where: short stacking energy: -131.048
Base-Backbone interact. energy: -0.083
local terms energy: -134.429429
where:
bonds (distance) C4'-P energy: -29.616
bonds (distance) P-C4' energy: -27.538
flat angles C4'-P-C4' energy: -25.398
flat angles P-C4'-P energy: -15.941
tors. eta vs tors. theta energy: -35.936
Dist. restrs. and SS energy: 1.695 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 18
Temperature: 1.150000
Total energy: -439.089499 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -439.089499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -439.986753 (E_RNA)
where:
Base-Base interactions energy: -323.253
where: short stacking energy: -111.493
Base-Backbone interact. energy: 0.317
local terms energy: -117.050879
where:
bonds (distance) C4'-P energy: -26.102
bonds (distance) P-C4' energy: -21.557
flat angles C4'-P-C4' energy: -28.297
flat angles P-C4'-P energy: -12.946
tors. eta vs tors. theta energy: -28.150
Dist. restrs. and SS energy: 0.897 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 18
Temperature: 1.200000
Total energy: -432.239648 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -432.239648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -439.605189 (E_RNA)
where:
Base-Base interactions energy: -311.447
where: short stacking energy: -119.061
Base-Backbone interact. energy: -0.252
local terms energy: -127.906882
where:
bonds (distance) C4'-P energy: -23.074
bonds (distance) P-C4' energy: -24.753
flat angles C4'-P-C4' energy: -28.585
flat angles P-C4'-P energy: -18.780
tors. eta vs tors. theta energy: -32.714
Dist. restrs. and SS energy: 7.366 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 18
Temperature: 1.250000
Total energy: -433.520948 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -433.520948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -433.909905 (E_RNA)
where:
Base-Base interactions energy: -317.305
where: short stacking energy: -105.977
Base-Backbone interact. energy: 2.779
local terms energy: -119.384071
where:
bonds (distance) C4'-P energy: -21.502
bonds (distance) P-C4' energy: -22.898
flat angles C4'-P-C4' energy: -24.823
flat angles P-C4'-P energy: -21.834
tors. eta vs tors. theta energy: -28.327
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: 18
Temperature: 1.300000
Total energy: -416.002208 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -416.002208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -417.695353 (E_RNA)
where:
Base-Base interactions energy: -309.035
where: short stacking energy: -122.733
Base-Backbone interact. energy: -0.085
local terms energy: -108.575106
where:
bonds (distance) C4'-P energy: -17.144
bonds (distance) P-C4' energy: -20.350
flat angles C4'-P-C4' energy: -23.555
flat angles P-C4'-P energy: -13.282
tors. eta vs tors. theta energy: -34.245
Dist. restrs. and SS energy: 1.693 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 18
Temperature: 1.350000
Total energy: -365.057916 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -365.057916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -378.235921 (E_RNA)
where:
Base-Base interactions energy: -273.637
where: short stacking energy: -96.026
Base-Backbone interact. energy: -1.795
local terms energy: -102.803999
where:
bonds (distance) C4'-P energy: -23.560
bonds (distance) P-C4' energy: -21.776
flat angles C4'-P-C4' energy: -21.082
flat angles P-C4'-P energy: -8.388
tors. eta vs tors. theta energy: -27.997
Dist. restrs. and SS energy: 13.178 (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: 8
=====================================
Write number: 19
Temperature: 0.900000
Total energy: -552.834668 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.834668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.877746 (E_RNA)
where:
Base-Base interactions energy: -396.349
where: short stacking energy: -157.083
Base-Backbone interact. energy: -0.397
local terms energy: -156.610151
where:
bonds (distance) C4'-P energy: -26.915
bonds (distance) P-C4' energy: -29.124
flat angles C4'-P-C4' energy: -31.493
flat angles P-C4'-P energy: -22.441
tors. eta vs tors. theta energy: -46.637
Dist. restrs. and SS energy: 0.043 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.478 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 19
Temperature: 0.950000
Total energy: -537.637378 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.637378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.843829 (E_RNA)
where:
Base-Base interactions energy: -388.873
where: short stacking energy: -149.170
Base-Backbone interact. energy: -0.003
local terms energy: -148.967985
where:
bonds (distance) C4'-P energy: -27.899
bonds (distance) P-C4' energy: -21.858
flat angles C4'-P-C4' energy: -32.324
flat angles P-C4'-P energy: -24.109
tors. eta vs tors. theta energy: -42.778
Dist. restrs. and SS energy: 0.206 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 19
Temperature: 1.000000
Total energy: -506.443821 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.443821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.715018 (E_RNA)
where:
Base-Base interactions energy: -356.286
where: short stacking energy: -130.970
Base-Backbone interact. energy: -0.562
local terms energy: -149.866894
where:
bonds (distance) C4'-P energy: -30.788
bonds (distance) P-C4' energy: -26.586
flat angles C4'-P-C4' energy: -26.241
flat angles P-C4'-P energy: -24.291
tors. eta vs tors. theta energy: -41.960
Dist. restrs. and SS energy: 0.271 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 19
Temperature: 1.050000
Total energy: -523.196787 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.196787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.486608 (E_RNA)
where:
Base-Base interactions energy: -374.428
where: short stacking energy: -146.034
Base-Backbone interact. energy: -0.175
local terms energy: -148.882868
where:
bonds (distance) C4'-P energy: -29.659
bonds (distance) P-C4' energy: -31.654
flat angles C4'-P-C4' energy: -28.493
flat angles P-C4'-P energy: -18.507
tors. eta vs tors. theta energy: -40.571
Dist. restrs. and SS energy: 0.290 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 19
Temperature: 1.100000
Total energy: -464.054031 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -464.054031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -464.753907 (E_RNA)
where:
Base-Base interactions energy: -335.428
where: short stacking energy: -124.757
Base-Backbone interact. energy: -0.130
local terms energy: -129.195993
where:
bonds (distance) C4'-P energy: -22.993
bonds (distance) P-C4' energy: -22.462
flat angles C4'-P-C4' energy: -25.193
flat angles P-C4'-P energy: -20.387
tors. eta vs tors. theta energy: -38.161
Dist. restrs. and SS energy: 0.700 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 19
Temperature: 1.150000
Total energy: -448.809209 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -448.809209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -451.824041 (E_RNA)
where:
Base-Base interactions energy: -329.919
where: short stacking energy: -124.349
Base-Backbone interact. energy: 3.947
local terms energy: -125.851741
where:
bonds (distance) C4'-P energy: -26.123
bonds (distance) P-C4' energy: -22.322
flat angles C4'-P-C4' energy: -25.694
flat angles P-C4'-P energy: -20.280
tors. eta vs tors. theta energy: -31.433
Dist. restrs. and SS energy: 3.015 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 19
Temperature: 1.200000
Total energy: -443.984439 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -443.984439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -444.405204 (E_RNA)
where:
Base-Base interactions energy: -335.361
where: short stacking energy: -120.400
Base-Backbone interact. energy: -0.147
local terms energy: -109.155974
where:
bonds (distance) C4'-P energy: -17.035
bonds (distance) P-C4' energy: -15.399
flat angles C4'-P-C4' energy: -24.930
flat angles P-C4'-P energy: -14.926
tors. eta vs tors. theta energy: -36.866
Dist. restrs. and SS energy: 0.421 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.259 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 19
Temperature: 1.250000
Total energy: -437.367962 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -437.367962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -440.998746 (E_RNA)
where:
Base-Base interactions energy: -311.443
where: short stacking energy: -113.337
Base-Backbone interact. energy: -0.147
local terms energy: -129.407934
where:
bonds (distance) C4'-P energy: -20.381
bonds (distance) P-C4' energy: -31.435
flat angles C4'-P-C4' energy: -25.415
flat angles P-C4'-P energy: -22.432
tors. eta vs tors. theta energy: -29.745
Dist. restrs. and SS energy: 3.631 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 19
Temperature: 1.300000
Total energy: -429.513479 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -429.513479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -430.499811 (E_RNA)
where:
Base-Base interactions energy: -311.097
where: short stacking energy: -118.921
Base-Backbone interact. energy: -0.121
local terms energy: -119.281220
where:
bonds (distance) C4'-P energy: -19.267
bonds (distance) P-C4' energy: -22.070
flat angles C4'-P-C4' energy: -25.394
flat angles P-C4'-P energy: -18.881
tors. eta vs tors. theta energy: -33.670
Dist. restrs. and SS energy: 0.986 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 19
Temperature: 1.350000
Total energy: -393.800913 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -393.800913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -398.732783 (E_RNA)
where:
Base-Base interactions energy: -284.966
where: short stacking energy: -100.675
Base-Backbone interact. energy: -0.834
local terms energy: -112.932451
where:
bonds (distance) C4'-P energy: -22.771
bonds (distance) P-C4' energy: -14.886
flat angles C4'-P-C4' energy: -25.336
flat angles P-C4'-P energy: -13.509
tors. eta vs tors. theta energy: -36.431
Dist. restrs. and SS energy: 4.932 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 20
Temperature: 0.900000
Total energy: -560.590787 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.590787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.736366 (E_RNA)
where:
Base-Base interactions energy: -398.096
where: short stacking energy: -158.291
Base-Backbone interact. energy: -0.002
local terms energy: -162.638331
where:
bonds (distance) C4'-P energy: -26.774
bonds (distance) P-C4' energy: -31.778
flat angles C4'-P-C4' energy: -31.500
flat angles P-C4'-P energy: -24.895
tors. eta vs tors. theta energy: -47.690
Dist. restrs. and SS energy: 0.146 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 20
Temperature: 0.950000
Total energy: -535.584270 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.584270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.122644 (E_RNA)
where:
Base-Base interactions energy: -381.290
where: short stacking energy: -147.727
Base-Backbone interact. energy: -0.003
local terms energy: -154.829446
where:
bonds (distance) C4'-P energy: -27.602
bonds (distance) P-C4' energy: -28.243
flat angles C4'-P-C4' energy: -30.340
flat angles P-C4'-P energy: -22.806
tors. eta vs tors. theta energy: -45.838
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: 10
=====================================
Write number: 20
Temperature: 1.000000
Total energy: -535.637008 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.637008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.092145 (E_RNA)
where:
Base-Base interactions energy: -384.525
where: short stacking energy: -148.541
Base-Backbone interact. energy: -0.075
local terms energy: -151.492377
where:
bonds (distance) C4'-P energy: -30.775
bonds (distance) P-C4' energy: -27.765
flat angles C4'-P-C4' energy: -27.620
flat angles P-C4'-P energy: -22.440
tors. eta vs tors. theta energy: -42.892
Dist. restrs. and SS energy: 0.455 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 20
Temperature: 1.050000
Total energy: -485.957403 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -485.957403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -486.561797 (E_RNA)
where:
Base-Base interactions energy: -343.901
where: short stacking energy: -127.785
Base-Backbone interact. energy: -0.521
local terms energy: -142.140104
where:
bonds (distance) C4'-P energy: -28.023
bonds (distance) P-C4' energy: -32.933
flat angles C4'-P-C4' energy: -19.473
flat angles P-C4'-P energy: -21.777
tors. eta vs tors. theta energy: -39.934
Dist. restrs. and SS energy: 0.604 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 20
Temperature: 1.100000
Total energy: -448.051760 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -448.051760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -448.596565 (E_RNA)
where:
Base-Base interactions energy: -320.800
where: short stacking energy: -110.517
Base-Backbone interact. energy: -1.191
local terms energy: -126.605102
where:
bonds (distance) C4'-P energy: -16.420
bonds (distance) P-C4' energy: -33.935
flat angles C4'-P-C4' energy: -27.012
flat angles P-C4'-P energy: -19.819
tors. eta vs tors. theta energy: -29.419
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: 9
=====================================
Write number: 20
Temperature: 1.150000
Total energy: -451.820583 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -451.820583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -458.507154 (E_RNA)
where:
Base-Base interactions energy: -323.387
where: short stacking energy: -119.140
Base-Backbone interact. energy: -0.987
local terms energy: -134.133059
where:
bonds (distance) C4'-P energy: -26.726
bonds (distance) P-C4' energy: -22.076
flat angles C4'-P-C4' energy: -24.966
flat angles P-C4'-P energy: -22.080
tors. eta vs tors. theta energy: -38.285
Dist. restrs. and SS energy: 6.687 (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: 1
=====================================
Write number: 20
Temperature: 1.200000
Total energy: -443.323512 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -443.323512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -447.249689 (E_RNA)
where:
Base-Base interactions energy: -329.424
where: short stacking energy: -122.583
Base-Backbone interact. energy: -0.142
local terms energy: -117.683582
where:
bonds (distance) C4'-P energy: -17.614
bonds (distance) P-C4' energy: -22.743
flat angles C4'-P-C4' energy: -24.853
flat angles P-C4'-P energy: -19.097
tors. eta vs tors. theta energy: -33.377
Dist. restrs. and SS energy: 3.926 (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: 4
=====================================
Write number: 20
Temperature: 1.250000
Total energy: -422.391024 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -422.391024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -423.473955 (E_RNA)
where:
Base-Base interactions energy: -322.580
where: short stacking energy: -114.858
Base-Backbone interact. energy: 1.166
local terms energy: -102.059771
where:
bonds (distance) C4'-P energy: -15.191
bonds (distance) P-C4' energy: -21.495
flat angles C4'-P-C4' energy: -23.131
flat angles P-C4'-P energy: -11.895
tors. eta vs tors. theta energy: -30.347
Dist. restrs. and SS energy: 1.083 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 20
Temperature: 1.300000
Total energy: -464.250925 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -464.250925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -465.829877 (E_RNA)
where:
Base-Base interactions energy: -343.518
where: short stacking energy: -129.323
Base-Backbone interact. energy: -0.148
local terms energy: -122.163511
where:
bonds (distance) C4'-P energy: -23.607
bonds (distance) P-C4' energy: -23.748
flat angles C4'-P-C4' energy: -24.577
flat angles P-C4'-P energy: -11.990
tors. eta vs tors. theta energy: -38.241
Dist. restrs. and SS energy: 1.579 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 20
Temperature: 1.350000
Total energy: -403.454488 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -403.454488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -410.183164 (E_RNA)
where:
Base-Base interactions energy: -305.167
where: short stacking energy: -111.310
Base-Backbone interact. energy: -0.714
local terms energy: -104.302048
where:
bonds (distance) C4'-P energy: -17.937
bonds (distance) P-C4' energy: -17.738
flat angles C4'-P-C4' energy: -19.201
flat angles P-C4'-P energy: -15.312
tors. eta vs tors. theta energy: -34.114
Dist. restrs. and SS energy: 6.729 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 21
Temperature: 0.900000
Total energy: -554.321153 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.321153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.611921 (E_RNA)
where:
Base-Base interactions energy: -394.922
where: short stacking energy: -154.544
Base-Backbone interact. energy: -0.147
local terms energy: -159.543087
where:
bonds (distance) C4'-P energy: -29.547
bonds (distance) P-C4' energy: -29.678
flat angles C4'-P-C4' energy: -31.562
flat angles P-C4'-P energy: -20.267
tors. eta vs tors. theta energy: -48.488
Dist. restrs. and SS energy: 0.291 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 21
Temperature: 0.950000
Total energy: -542.498778 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.498778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.051429 (E_RNA)
where:
Base-Base interactions energy: -384.133
where: short stacking energy: -152.816
Base-Backbone interact. energy: -0.208
local terms energy: -158.710427
where:
bonds (distance) C4'-P energy: -30.843
bonds (distance) P-C4' energy: -25.713
flat angles C4'-P-C4' energy: -32.557
flat angles P-C4'-P energy: -24.582
tors. eta vs tors. theta energy: -45.017
Dist. restrs. and SS energy: 0.553 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 21
Temperature: 1.000000
Total energy: -533.306091 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.306091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.424478 (E_RNA)
where:
Base-Base interactions energy: -384.105
where: short stacking energy: -152.487
Base-Backbone interact. energy: -0.316
local terms energy: -149.003577
where:
bonds (distance) C4'-P energy: -26.735
bonds (distance) P-C4' energy: -24.649
flat angles C4'-P-C4' energy: -35.014
flat angles P-C4'-P energy: -16.803
tors. eta vs tors. theta energy: -45.802
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: 7
=====================================
Write number: 21
Temperature: 1.050000
Total energy: -490.601103 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -490.601103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.947196 (E_RNA)
where:
Base-Base interactions energy: -343.853
where: short stacking energy: -134.531
Base-Backbone interact. energy: 0.475
local terms energy: -156.568718
where:
bonds (distance) C4'-P energy: -28.254
bonds (distance) P-C4' energy: -27.948
flat angles C4'-P-C4' energy: -33.071
flat angles P-C4'-P energy: -24.850
tors. eta vs tors. theta energy: -42.446
Dist. restrs. and SS energy: 9.346 (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: 5
=====================================
Write number: 21
Temperature: 1.100000
Total energy: -456.964058 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -456.964058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -457.949101 (E_RNA)
where:
Base-Base interactions energy: -339.201
where: short stacking energy: -124.103
Base-Backbone interact. energy: -1.170
local terms energy: -120.004037
where:
bonds (distance) C4'-P energy: -17.233
bonds (distance) P-C4' energy: -27.368
flat angles C4'-P-C4' energy: -23.649
flat angles P-C4'-P energy: -22.904
tors. eta vs tors. theta energy: -28.850
Dist. restrs. and SS energy: 0.985 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.426 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 21
Temperature: 1.150000
Total energy: -461.436628 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -461.436628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -464.372233 (E_RNA)
where:
Base-Base interactions energy: -329.801
where: short stacking energy: -129.038
Base-Backbone interact. energy: -0.268
local terms energy: -134.303009
where:
bonds (distance) C4'-P energy: -21.840
bonds (distance) P-C4' energy: -27.609
flat angles C4'-P-C4' energy: -29.038
flat angles P-C4'-P energy: -20.632
tors. eta vs tors. theta energy: -35.184
Dist. restrs. and SS energy: 2.936 (S_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: 21
Temperature: 1.200000
Total energy: -437.913624 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -437.913624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -439.077752 (E_RNA)
where:
Base-Base interactions energy: -306.306
where: short stacking energy: -113.422
Base-Backbone interact. energy: -0.141
local terms energy: -132.630521
where:
bonds (distance) C4'-P energy: -28.640
bonds (distance) P-C4' energy: -28.321
flat angles C4'-P-C4' energy: -21.335
flat angles P-C4'-P energy: -15.738
tors. eta vs tors. theta energy: -38.596
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: 2
=====================================
Write number: 21
Temperature: 1.250000
Total energy: -472.953864 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -472.953864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -473.796969 (E_RNA)
where:
Base-Base interactions energy: -344.217
where: short stacking energy: -127.221
Base-Backbone interact. energy: -0.148
local terms energy: -129.431873
where:
bonds (distance) C4'-P energy: -16.270
bonds (distance) P-C4' energy: -22.463
flat angles C4'-P-C4' energy: -31.437
flat angles P-C4'-P energy: -15.440
tors. eta vs tors. theta energy: -43.821
Dist. restrs. and SS energy: 0.843 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 21
Temperature: 1.300000
Total energy: -425.849241 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -425.849241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -427.961849 (E_RNA)
where:
Base-Base interactions energy: -325.766
where: short stacking energy: -120.503
Base-Backbone interact. energy: 3.299
local terms energy: -105.494409
where:
bonds (distance) C4'-P energy: -11.020
bonds (distance) P-C4' energy: -20.684
flat angles C4'-P-C4' energy: -29.881
flat angles P-C4'-P energy: -13.793
tors. eta vs tors. theta energy: -30.116
Dist. restrs. and SS energy: 2.113 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 21
Temperature: 1.350000
Total energy: -413.494185 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -413.494185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -421.351314 (E_RNA)
where:
Base-Base interactions energy: -305.148
where: short stacking energy: -115.649
Base-Backbone interact. energy: -0.539
local terms energy: -115.664114
where:
bonds (distance) C4'-P energy: -22.384
bonds (distance) P-C4' energy: -19.726
flat angles C4'-P-C4' energy: -20.942
flat angles P-C4'-P energy: -19.930
tors. eta vs tors. theta energy: -32.682
Dist. restrs. and SS energy: 7.857 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 22
Temperature: 0.900000
Total energy: -558.925004 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.925004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.268397 (E_RNA)
where:
Base-Base interactions energy: -398.654
where: short stacking energy: -162.748
Base-Backbone interact. energy: -0.008
local terms energy: -160.606840
where:
bonds (distance) C4'-P energy: -28.583
bonds (distance) P-C4' energy: -29.374
flat angles C4'-P-C4' energy: -30.275
flat angles P-C4'-P energy: -24.709
tors. eta vs tors. theta energy: -47.667
Dist. restrs. and SS energy: 0.343 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 22
Temperature: 0.950000
Total energy: -542.146732 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.146732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.396470 (E_RNA)
where:
Base-Base interactions energy: -387.044
where: short stacking energy: -149.433
Base-Backbone interact. energy: -0.002
local terms energy: -155.350815
where:
bonds (distance) C4'-P energy: -30.924
bonds (distance) P-C4' energy: -27.004
flat angles C4'-P-C4' energy: -31.581
flat angles P-C4'-P energy: -22.004
tors. eta vs tors. theta energy: -43.838
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: 7
=====================================
Write number: 22
Temperature: 1.000000
Total energy: -499.890688 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.890688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.702356 (E_RNA)
where:
Base-Base interactions energy: -350.894
where: short stacking energy: -130.534
Base-Backbone interact. energy: -0.600
local terms energy: -151.207719
where:
bonds (distance) C4'-P energy: -29.669
bonds (distance) P-C4' energy: -33.276
flat angles C4'-P-C4' energy: -25.878
flat angles P-C4'-P energy: -22.102
tors. eta vs tors. theta energy: -40.282
Dist. restrs. and SS energy: 2.812 (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: 10
=====================================
Write number: 22
Temperature: 1.050000
Total energy: -526.307372 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.307372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.772064 (E_RNA)
where:
Base-Base interactions energy: -378.308
where: short stacking energy: -147.458
Base-Backbone interact. energy: -0.138
local terms energy: -148.325517
where:
bonds (distance) C4'-P energy: -28.150
bonds (distance) P-C4' energy: -26.689
flat angles C4'-P-C4' energy: -32.518
flat angles P-C4'-P energy: -21.247
tors. eta vs tors. theta energy: -39.721
Dist. restrs. and SS energy: 0.465 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 22
Temperature: 1.100000
Total energy: -478.475953 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -478.475953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -479.863309 (E_RNA)
where:
Base-Base interactions energy: -356.981
where: short stacking energy: -128.075
Base-Backbone interact. energy: -0.090
local terms energy: -122.792109
where:
bonds (distance) C4'-P energy: -19.147
bonds (distance) P-C4' energy: -21.225
flat angles C4'-P-C4' energy: -26.897
flat angles P-C4'-P energy: -17.500
tors. eta vs tors. theta energy: -38.023
Dist. restrs. and SS energy: 1.387 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 22
Temperature: 1.150000
Total energy: -457.053123 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -457.053123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -458.402026 (E_RNA)
where:
Base-Base interactions energy: -323.170
where: short stacking energy: -115.801
Base-Backbone interact. energy: 1.445
local terms energy: -136.676409
where:
bonds (distance) C4'-P energy: -29.729
bonds (distance) P-C4' energy: -31.129
flat angles C4'-P-C4' energy: -30.752
flat angles P-C4'-P energy: -17.599
tors. eta vs tors. theta energy: -27.466
Dist. restrs. and SS energy: 1.349 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 22
Temperature: 1.200000
Total energy: -496.031079 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -496.031079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -496.215237 (E_RNA)
where:
Base-Base interactions energy: -357.777
where: short stacking energy: -134.598
Base-Backbone interact. energy: -0.091
local terms energy: -138.347366
where:
bonds (distance) C4'-P energy: -22.049
bonds (distance) P-C4' energy: -28.202
flat angles C4'-P-C4' energy: -26.414
flat angles P-C4'-P energy: -19.597
tors. eta vs tors. theta energy: -42.086
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: 8, replica: 9
=====================================
Write number: 22
Temperature: 1.250000
Total energy: -455.596366 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -455.596366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -456.500224 (E_RNA)
where:
Base-Base interactions energy: -321.985
where: short stacking energy: -119.792
Base-Backbone interact. energy: -0.030
local terms energy: -134.485902
where:
bonds (distance) C4'-P energy: -21.535
bonds (distance) P-C4' energy: -28.494
flat angles C4'-P-C4' energy: -29.260
flat angles P-C4'-P energy: -16.678
tors. eta vs tors. theta energy: -38.519
Dist. restrs. and SS energy: 0.904 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 22
Temperature: 1.300000
Total energy: -446.310761 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -446.310761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -447.213785 (E_RNA)
where:
Base-Base interactions energy: -328.152
where: short stacking energy: -118.285
Base-Backbone interact. energy: -0.319
local terms energy: -118.743316
where:
bonds (distance) C4'-P energy: -20.877
bonds (distance) P-C4' energy: -26.367
flat angles C4'-P-C4' energy: -19.954
flat angles P-C4'-P energy: -14.529
tors. eta vs tors. theta energy: -37.015
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: 10, replica: 4
=====================================
Write number: 22
Temperature: 1.350000
Total energy: -425.024416 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -425.024416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -427.052847 (E_RNA)
where:
Base-Base interactions energy: -308.914
where: short stacking energy: -110.398
Base-Backbone interact. energy: 0.544
local terms energy: -118.683132
where:
bonds (distance) C4'-P energy: -27.530
bonds (distance) P-C4' energy: -14.735
flat angles C4'-P-C4' energy: -27.128
flat angles P-C4'-P energy: -18.609
tors. eta vs tors. theta energy: -30.681
Dist. restrs. and SS energy: 2.028 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 23
Temperature: 0.900000
Total energy: -562.232153 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.232153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.511761 (E_RNA)
where:
Base-Base interactions energy: -396.073
where: short stacking energy: -160.172
Base-Backbone interact. energy: -0.044
local terms energy: -166.394898
where:
bonds (distance) C4'-P energy: -29.989
bonds (distance) P-C4' energy: -32.906
flat angles C4'-P-C4' energy: -30.012
flat angles P-C4'-P energy: -25.294
tors. eta vs tors. theta energy: -48.195
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: 6
=====================================
Write number: 23
Temperature: 0.950000
Total energy: -527.156768 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.156768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.262543 (E_RNA)
where:
Base-Base interactions energy: -381.831
where: short stacking energy: -148.977
Base-Backbone interact. energy: -0.007
local terms energy: -145.424604
where:
bonds (distance) C4'-P energy: -27.043
bonds (distance) P-C4' energy: -18.214
flat angles C4'-P-C4' energy: -31.721
flat angles P-C4'-P energy: -23.505
tors. eta vs tors. theta energy: -44.941
Dist. restrs. and SS energy: 0.106 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 23
Temperature: 1.000000
Total energy: -503.746542 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.746542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.086748 (E_RNA)
where:
Base-Base interactions energy: -354.452
where: short stacking energy: -139.517
Base-Backbone interact. energy: -0.522
local terms energy: -150.112407
where:
bonds (distance) C4'-P energy: -25.186
bonds (distance) P-C4' energy: -29.732
flat angles C4'-P-C4' energy: -31.880
flat angles P-C4'-P energy: -22.436
tors. eta vs tors. theta energy: -40.878
Dist. restrs. and SS energy: 1.340 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 23
Temperature: 1.050000
Total energy: -527.746637 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.746637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.103258 (E_RNA)
where:
Base-Base interactions energy: -384.869
where: short stacking energy: -145.028
Base-Backbone interact. energy: -0.152
local terms energy: -143.082841
where:
bonds (distance) C4'-P energy: -24.806
bonds (distance) P-C4' energy: -20.692
flat angles C4'-P-C4' energy: -30.813
flat angles P-C4'-P energy: -24.516
tors. eta vs tors. theta energy: -42.257
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: 1
=====================================
Write number: 23
Temperature: 1.100000
Total energy: -469.999414 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -469.999414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -473.099568 (E_RNA)
where:
Base-Base interactions energy: -329.822
where: short stacking energy: -123.673
Base-Backbone interact. energy: -0.112
local terms energy: -143.165515
where:
bonds (distance) C4'-P energy: -27.850
bonds (distance) P-C4' energy: -32.527
flat angles C4'-P-C4' energy: -25.846
flat angles P-C4'-P energy: -20.450
tors. eta vs tors. theta energy: -36.492
Dist. restrs. and SS energy: 3.100 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 23
Temperature: 1.150000
Total energy: -480.196032 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -480.196032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -482.730429 (E_RNA)
where:
Base-Base interactions energy: -351.272
where: short stacking energy: -137.632
Base-Backbone interact. energy: -0.229
local terms energy: -131.228808
where:
bonds (distance) C4'-P energy: -23.369
bonds (distance) P-C4' energy: -27.162
flat angles C4'-P-C4' energy: -23.753
flat angles P-C4'-P energy: -12.922
tors. eta vs tors. theta energy: -44.022
Dist. restrs. and SS energy: 2.534 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 23
Temperature: 1.200000
Total energy: -447.909546 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -447.909546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -448.150110 (E_RNA)
where:
Base-Base interactions energy: -347.815
where: short stacking energy: -121.852
Base-Backbone interact. energy: 2.498
local terms energy: -102.832339
where:
bonds (distance) C4'-P energy: -15.080
bonds (distance) P-C4' energy: -9.591
flat angles C4'-P-C4' energy: -31.857
flat angles P-C4'-P energy: -14.857
tors. eta vs tors. theta energy: -31.448
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: 8, replica: 9
=====================================
Write number: 23
Temperature: 1.250000
Total energy: -459.461856 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -459.461856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -461.390375 (E_RNA)
where:
Base-Base interactions energy: -330.077
where: short stacking energy: -128.995
Base-Backbone interact. energy: -0.044
local terms energy: -131.269838
where:
bonds (distance) C4'-P energy: -21.049
bonds (distance) P-C4' energy: -24.679
flat angles C4'-P-C4' energy: -27.973
flat angles P-C4'-P energy: -20.400
tors. eta vs tors. theta energy: -37.169
Dist. restrs. and SS energy: 1.929 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 23
Temperature: 1.300000
Total energy: -454.943849 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -454.943849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -457.491847 (E_RNA)
where:
Base-Base interactions energy: -332.361
where: short stacking energy: -123.075
Base-Backbone interact. energy: -0.344
local terms energy: -124.786994
where:
bonds (distance) C4'-P energy: -23.386
bonds (distance) P-C4' energy: -27.655
flat angles C4'-P-C4' energy: -20.014
flat angles P-C4'-P energy: -12.380
tors. eta vs tors. theta energy: -41.352
Dist. restrs. and SS energy: 2.548 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 23
Temperature: 1.350000
Total energy: -433.059729 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -433.059729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -435.012148 (E_RNA)
where:
Base-Base interactions energy: -311.571
where: short stacking energy: -114.032
Base-Backbone interact. energy: -0.569
local terms energy: -122.872366
where:
bonds (distance) C4'-P energy: -26.630
bonds (distance) P-C4' energy: -20.172
flat angles C4'-P-C4' energy: -28.913
flat angles P-C4'-P energy: -16.540
tors. eta vs tors. theta energy: -30.617
Dist. restrs. and SS energy: 1.952 (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: 8
=====================================
Write number: 24
Temperature: 0.900000
Total energy: -564.178483 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -564.178483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -564.281828 (E_RNA)
where:
Base-Base interactions energy: -402.412
where: short stacking energy: -164.853
Base-Backbone interact. energy: -0.372
local terms energy: -161.498146
where:
bonds (distance) C4'-P energy: -31.771
bonds (distance) P-C4' energy: -26.456
flat angles C4'-P-C4' energy: -27.664
flat angles P-C4'-P energy: -25.255
tors. eta vs tors. theta energy: -50.352
Dist. restrs. and SS energy: 0.103 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 24
Temperature: 0.950000
Total energy: -536.989558 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.989558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.268799 (E_RNA)
where:
Base-Base interactions energy: -380.483
where: short stacking energy: -145.920
Base-Backbone interact. energy: -0.204
local terms energy: -157.715894
where:
bonds (distance) C4'-P energy: -32.034
bonds (distance) P-C4' energy: -25.311
flat angles C4'-P-C4' energy: -32.933
flat angles P-C4'-P energy: -24.917
tors. eta vs tors. theta energy: -42.520
Dist. restrs. and SS energy: 0.279 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.134 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 24
Temperature: 1.000000
Total energy: -522.661640 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.661640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.921399 (E_RNA)
where:
Base-Base interactions energy: -372.789
where: short stacking energy: -141.737
Base-Backbone interact. energy: -0.606
local terms energy: -149.526552
where:
bonds (distance) C4'-P energy: -27.744
bonds (distance) P-C4' energy: -29.717
flat angles C4'-P-C4' energy: -29.070
flat angles P-C4'-P energy: -24.024
tors. eta vs tors. theta energy: -38.972
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: 7
=====================================
Write number: 24
Temperature: 1.050000
Total energy: -497.875733 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -497.875733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -498.555169 (E_RNA)
where:
Base-Base interactions energy: -358.312
where: short stacking energy: -135.221
Base-Backbone interact. energy: -0.280
local terms energy: -139.963217
where:
bonds (distance) C4'-P energy: -29.566
bonds (distance) P-C4' energy: -22.342
flat angles C4'-P-C4' energy: -22.655
flat angles P-C4'-P energy: -23.056
tors. eta vs tors. theta energy: -42.344
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: 24
Temperature: 1.100000
Total energy: -480.312637 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -480.312637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -481.352194 (E_RNA)
where:
Base-Base interactions energy: -342.705
where: short stacking energy: -133.319
Base-Backbone interact. energy: -0.257
local terms energy: -138.390598
where:
bonds (distance) C4'-P energy: -28.343
bonds (distance) P-C4' energy: -29.639
flat angles C4'-P-C4' energy: -26.036
flat angles P-C4'-P energy: -14.565
tors. eta vs tors. theta energy: -39.807
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: 2
=====================================
Write number: 24
Temperature: 1.150000
Total energy: -499.999669 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.999669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.492626 (E_RNA)
where:
Base-Base interactions energy: -360.837
where: short stacking energy: -137.443
Base-Backbone interact. energy: -0.006
local terms energy: -139.649762
where:
bonds (distance) C4'-P energy: -22.540
bonds (distance) P-C4' energy: -24.798
flat angles C4'-P-C4' energy: -28.214
flat angles P-C4'-P energy: -20.368
tors. eta vs tors. theta energy: -43.731
Dist. restrs. and SS energy: 0.493 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 24
Temperature: 1.200000
Total energy: -438.653338 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -438.653338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -439.771062 (E_RNA)
where:
Base-Base interactions energy: -313.524
where: short stacking energy: -116.253
Base-Backbone interact. energy: -0.291
local terms energy: -125.955671
where:
bonds (distance) C4'-P energy: -30.124
bonds (distance) P-C4' energy: -19.368
flat angles C4'-P-C4' energy: -30.071
flat angles P-C4'-P energy: -14.982
tors. eta vs tors. theta energy: -31.411
Dist. restrs. and SS energy: 1.118 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 24
Temperature: 1.250000
Total energy: -468.164698 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -468.164698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -468.529006 (E_RNA)
where:
Base-Base interactions energy: -335.207
where: short stacking energy: -125.249
Base-Backbone interact. energy: -0.593
local terms energy: -132.728826
where:
bonds (distance) C4'-P energy: -29.736
bonds (distance) P-C4' energy: -21.527
flat angles C4'-P-C4' energy: -28.373
flat angles P-C4'-P energy: -18.005
tors. eta vs tors. theta energy: -35.088
Dist. restrs. and SS energy: 0.364 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 24
Temperature: 1.300000
Total energy: -455.232679 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -455.232679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -455.727315 (E_RNA)
where:
Base-Base interactions energy: -327.979
where: short stacking energy: -120.960
Base-Backbone interact. energy: -0.255
local terms energy: -127.494001
where:
bonds (distance) C4'-P energy: -23.691
bonds (distance) P-C4' energy: -21.651
flat angles C4'-P-C4' energy: -24.131
flat angles P-C4'-P energy: -20.504
tors. eta vs tors. theta energy: -37.517
Dist. restrs. and SS energy: 0.495 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 24
Temperature: 1.350000
Total energy: -424.607822 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -424.607822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -428.490793 (E_RNA)
where:
Base-Base interactions energy: -307.858
where: short stacking energy: -110.784
Base-Backbone interact. energy: 1.373
local terms energy: -122.005923
where:
bonds (distance) C4'-P energy: -28.827
bonds (distance) P-C4' energy: -24.563
flat angles C4'-P-C4' energy: -24.578
flat angles P-C4'-P energy: -13.930
tors. eta vs tors. theta energy: -30.108
Dist. restrs. and SS energy: 3.883 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 25
Temperature: 0.900000
Total energy: -558.597416 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.597416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.966659 (E_RNA)
where:
Base-Base interactions energy: -398.337
where: short stacking energy: -158.363
Base-Backbone interact. energy: -0.217
local terms energy: -160.412821
where:
bonds (distance) C4'-P energy: -26.913
bonds (distance) P-C4' energy: -29.166
flat angles C4'-P-C4' energy: -31.781
flat angles P-C4'-P energy: -21.436
tors. eta vs tors. theta energy: -51.116
Dist. restrs. and SS energy: 0.369 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 25
Temperature: 0.950000
Total energy: -537.517149 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.517149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.586204 (E_RNA)
where:
Base-Base interactions energy: -386.223
where: short stacking energy: -148.656
Base-Backbone interact. energy: -0.116
local terms energy: -151.246986
where:
bonds (distance) C4'-P energy: -24.256
bonds (distance) P-C4' energy: -32.238
flat angles C4'-P-C4' energy: -31.041
flat angles P-C4'-P energy: -22.822
tors. eta vs tors. theta energy: -40.890
Dist. restrs. and SS energy: 0.069 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 25
Temperature: 1.000000
Total energy: -535.225691 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.225691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.749591 (E_RNA)
where:
Base-Base interactions energy: -384.841
where: short stacking energy: -151.711
Base-Backbone interact. energy: -0.745
local terms energy: -150.266808
where:
bonds (distance) C4'-P energy: -26.770
bonds (distance) P-C4' energy: -26.133
flat angles C4'-P-C4' energy: -30.655
flat angles P-C4'-P energy: -20.716
tors. eta vs tors. theta energy: -45.993
Dist. restrs. and SS energy: 0.524 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.103 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 25
Temperature: 1.050000
Total energy: -494.741780 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -494.741780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -495.225883 (E_RNA)
where:
Base-Base interactions energy: -356.384
where: short stacking energy: -131.376
Base-Backbone interact. energy: -0.105
local terms energy: -138.736517
where:
bonds (distance) C4'-P energy: -20.699
bonds (distance) P-C4' energy: -28.395
flat angles C4'-P-C4' energy: -30.753
flat angles P-C4'-P energy: -20.982
tors. eta vs tors. theta energy: -37.908
Dist. restrs. and SS energy: 0.484 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 25
Temperature: 1.100000
Total energy: -500.665788 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.665788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.714890 (E_RNA)
where:
Base-Base interactions energy: -367.249
where: short stacking energy: -143.534
Base-Backbone interact. energy: 0.181
local terms energy: -134.646808
where:
bonds (distance) C4'-P energy: -19.911
bonds (distance) P-C4' energy: -28.233
flat angles C4'-P-C4' energy: -28.858
flat angles P-C4'-P energy: -16.728
tors. eta vs tors. theta energy: -40.917
Dist. restrs. and SS energy: 1.049 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 25
Temperature: 1.150000
Total energy: -466.054544 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -466.054544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -472.638051 (E_RNA)
where:
Base-Base interactions energy: -346.794
where: short stacking energy: -133.976
Base-Backbone interact. energy: -0.149
local terms energy: -125.694313
where:
bonds (distance) C4'-P energy: -16.846
bonds (distance) P-C4' energy: -22.141
flat angles C4'-P-C4' energy: -29.070
flat angles P-C4'-P energy: -21.660
tors. eta vs tors. theta energy: -35.977
Dist. restrs. and SS energy: 6.584 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 25
Temperature: 1.200000
Total energy: -436.384938 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -436.384938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -441.145810 (E_RNA)
where:
Base-Base interactions energy: -310.935
where: short stacking energy: -117.452
Base-Backbone interact. energy: 1.062
local terms energy: -131.273007
where:
bonds (distance) C4'-P energy: -20.404
bonds (distance) P-C4' energy: -30.962
flat angles C4'-P-C4' energy: -31.298
flat angles P-C4'-P energy: -18.581
tors. eta vs tors. theta energy: -30.029
Dist. restrs. and SS energy: 4.761 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 25
Temperature: 1.250000
Total energy: -482.375473 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -482.375473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -483.208727 (E_RNA)
where:
Base-Base interactions energy: -352.878
where: short stacking energy: -132.863
Base-Backbone interact. energy: 0.046
local terms energy: -130.377372
where:
bonds (distance) C4'-P energy: -24.227
bonds (distance) P-C4' energy: -24.590
flat angles C4'-P-C4' energy: -23.310
flat angles P-C4'-P energy: -19.180
tors. eta vs tors. theta energy: -39.070
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: 9
=====================================
Write number: 25
Temperature: 1.300000
Total energy: -462.667379 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -462.667379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -463.457018 (E_RNA)
where:
Base-Base interactions energy: -339.260
where: short stacking energy: -128.047
Base-Backbone interact. energy: -0.009
local terms energy: -124.188017
where:
bonds (distance) C4'-P energy: -20.444
bonds (distance) P-C4' energy: -18.455
flat angles C4'-P-C4' energy: -27.146
flat angles P-C4'-P energy: -20.886
tors. eta vs tors. theta energy: -37.257
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: 4
=====================================
Write number: 25
Temperature: 1.350000
Total energy: -415.335716 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -415.335716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -420.590593 (E_RNA)
where:
Base-Base interactions energy: -310.689
where: short stacking energy: -114.916
Base-Backbone interact. energy: 0.613
local terms energy: -110.514901
where:
bonds (distance) C4'-P energy: -19.538
bonds (distance) P-C4' energy: -19.608
flat angles C4'-P-C4' energy: -23.937
flat angles P-C4'-P energy: -18.522
tors. eta vs tors. theta energy: -28.910
Dist. restrs. and SS energy: 5.255 (S_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: 26
Temperature: 0.900000
Total energy: -557.018514 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.018514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.183793 (E_RNA)
where:
Base-Base interactions energy: -395.300
where: short stacking energy: -154.844
Base-Backbone interact. energy: -0.007
local terms energy: -161.876683
where:
bonds (distance) C4'-P energy: -26.724
bonds (distance) P-C4' energy: -28.203
flat angles C4'-P-C4' energy: -33.428
flat angles P-C4'-P energy: -25.743
tors. eta vs tors. theta energy: -47.778
Dist. restrs. and SS energy: 0.165 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 26
Temperature: 0.950000
Total energy: -531.484164 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.484164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.932037 (E_RNA)
where:
Base-Base interactions energy: -378.964
where: short stacking energy: -145.252
Base-Backbone interact. energy: -0.028
local terms energy: -152.939984
where:
bonds (distance) C4'-P energy: -27.442
bonds (distance) P-C4' energy: -33.573
flat angles C4'-P-C4' energy: -29.190
flat angles P-C4'-P energy: -20.955
tors. eta vs tors. theta energy: -41.780
Dist. restrs. and SS energy: 0.448 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 26
Temperature: 1.000000
Total energy: -534.570869 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.570869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.735771 (E_RNA)
where:
Base-Base interactions energy: -382.385
where: short stacking energy: -151.573
Base-Backbone interact. energy: -0.006
local terms energy: -152.344694
where:
bonds (distance) C4'-P energy: -29.600
bonds (distance) P-C4' energy: -22.831
flat angles C4'-P-C4' energy: -30.473
flat angles P-C4'-P energy: -25.008
tors. eta vs tors. theta energy: -44.432
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: 26
Temperature: 1.050000
Total energy: -496.537210 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -496.537210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -497.672656 (E_RNA)
where:
Base-Base interactions energy: -359.764
where: short stacking energy: -139.876
Base-Backbone interact. energy: 0.948
local terms energy: -138.855959
where:
bonds (distance) C4'-P energy: -24.515
bonds (distance) P-C4' energy: -32.918
flat angles C4'-P-C4' energy: -22.644
flat angles P-C4'-P energy: -18.917
tors. eta vs tors. theta energy: -39.862
Dist. restrs. and SS energy: 1.135 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 26
Temperature: 1.100000
Total energy: -513.095797 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.095797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.573026 (E_RNA)
where:
Base-Base interactions energy: -378.303
where: short stacking energy: -144.027
Base-Backbone interact. energy: 0.447
local terms energy: -135.717329
where:
bonds (distance) C4'-P energy: -18.033
bonds (distance) P-C4' energy: -24.870
flat angles C4'-P-C4' energy: -31.766
flat angles P-C4'-P energy: -21.121
tors. eta vs tors. theta energy: -39.927
Dist. restrs. and SS energy: 0.477 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 26
Temperature: 1.150000
Total energy: -468.521082 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -468.521082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -469.476768 (E_RNA)
where:
Base-Base interactions energy: -336.668
where: short stacking energy: -132.327
Base-Backbone interact. energy: -0.059
local terms energy: -132.749923
where:
bonds (distance) C4'-P energy: -26.487
bonds (distance) P-C4' energy: -20.260
flat angles C4'-P-C4' energy: -22.816
flat angles P-C4'-P energy: -19.907
tors. eta vs tors. theta energy: -43.280
Dist. restrs. and SS energy: 0.956 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 26
Temperature: 1.200000
Total energy: -483.283168 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -483.283168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -483.734121 (E_RNA)
where:
Base-Base interactions energy: -361.682
where: short stacking energy: -136.828
Base-Backbone interact. energy: 1.934
local terms energy: -123.986376
where:
bonds (distance) C4'-P energy: -25.117
bonds (distance) P-C4' energy: -26.367
flat angles C4'-P-C4' energy: -18.635
flat angles P-C4'-P energy: -14.684
tors. eta vs tors. theta energy: -39.183
Dist. restrs. and SS energy: 0.451 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 26
Temperature: 1.250000
Total energy: -447.076482 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -447.076482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -448.185503 (E_RNA)
where:
Base-Base interactions energy: -315.800
where: short stacking energy: -109.089
Base-Backbone interact. energy: -1.164
local terms energy: -131.222150
where:
bonds (distance) C4'-P energy: -26.810
bonds (distance) P-C4' energy: -28.418
flat angles C4'-P-C4' energy: -28.201
flat angles P-C4'-P energy: -19.898
tors. eta vs tors. theta energy: -27.895
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: 9, replica: 9
=====================================
Write number: 26
Temperature: 1.300000
Total energy: -432.509221 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -432.509221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -434.072811 (E_RNA)
where:
Base-Base interactions energy: -318.246
where: short stacking energy: -112.410
Base-Backbone interact. energy: -0.226
local terms energy: -115.601213
where:
bonds (distance) C4'-P energy: -22.200
bonds (distance) P-C4' energy: -22.462
flat angles C4'-P-C4' energy: -23.719
flat angles P-C4'-P energy: -20.686
tors. eta vs tors. theta energy: -26.534
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: 4
=====================================
Write number: 26
Temperature: 1.350000
Total energy: -427.930552 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -427.930552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -429.505353 (E_RNA)
where:
Base-Base interactions energy: -316.993
where: short stacking energy: -114.770
Base-Backbone interact. energy: -0.727
local terms energy: -111.785319
where:
bonds (distance) C4'-P energy: -15.090
bonds (distance) P-C4' energy: -19.899
flat angles C4'-P-C4' energy: -26.012
flat angles P-C4'-P energy: -17.413
tors. eta vs tors. theta energy: -33.372
Dist. restrs. and SS energy: 1.575 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 27
Temperature: 0.900000
Total energy: -557.620019 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.620019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.875530 (E_RNA)
where:
Base-Base interactions energy: -397.387
where: short stacking energy: -154.663
Base-Backbone interact. energy: -0.000
local terms energy: -160.488257
where:
bonds (distance) C4'-P energy: -27.604
bonds (distance) P-C4' energy: -31.378
flat angles C4'-P-C4' energy: -30.635
flat angles P-C4'-P energy: -24.568
tors. eta vs tors. theta energy: -46.303
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: 6
=====================================
Write number: 27
Temperature: 0.950000
Total energy: -554.690486 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.690486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.722895 (E_RNA)
where:
Base-Base interactions energy: -401.207
where: short stacking energy: -161.784
Base-Backbone interact. energy: -0.045
local terms energy: -153.471247
where:
bonds (distance) C4'-P energy: -29.357
bonds (distance) P-C4' energy: -26.289
flat angles C4'-P-C4' energy: -25.675
flat angles P-C4'-P energy: -26.003
tors. eta vs tors. theta energy: -46.148
Dist. restrs. and SS energy: 0.032 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 27
Temperature: 1.000000
Total energy: -535.097214 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.097214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.749629 (E_RNA)
where:
Base-Base interactions energy: -378.448
where: short stacking energy: -147.561
Base-Backbone interact. energy: -0.027
local terms energy: -157.274058
where:
bonds (distance) C4'-P energy: -25.021
bonds (distance) P-C4' energy: -31.963
flat angles C4'-P-C4' energy: -29.770
flat angles P-C4'-P energy: -23.583
tors. eta vs tors. theta energy: -46.936
Dist. restrs. and SS energy: 0.652 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 27
Temperature: 1.050000
Total energy: -524.680092 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.680092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.118788 (E_RNA)
where:
Base-Base interactions energy: -382.699
where: short stacking energy: -151.676
Base-Backbone interact. energy: 1.687
local terms energy: -144.106376
where:
bonds (distance) C4'-P energy: -20.246
bonds (distance) P-C4' energy: -24.192
flat angles C4'-P-C4' energy: -29.186
flat angles P-C4'-P energy: -23.934
tors. eta vs tors. theta energy: -46.549
Dist. restrs. and SS energy: 0.439 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 27
Temperature: 1.100000
Total energy: -510.867672 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.867672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.137096 (E_RNA)
where:
Base-Base interactions energy: -370.481
where: short stacking energy: -139.002
Base-Backbone interact. energy: -0.037
local terms energy: -140.619058
where:
bonds (distance) C4'-P energy: -26.293
bonds (distance) P-C4' energy: -20.334
flat angles C4'-P-C4' energy: -29.918
flat angles P-C4'-P energy: -23.642
tors. eta vs tors. theta energy: -40.433
Dist. restrs. and SS energy: 0.269 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 27
Temperature: 1.150000
Total energy: -506.386929 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.386929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.814067 (E_RNA)
where:
Base-Base interactions energy: -368.177
where: short stacking energy: -140.896
Base-Backbone interact. energy: -0.568
local terms energy: -138.069033
where:
bonds (distance) C4'-P energy: -27.041
bonds (distance) P-C4' energy: -19.345
flat angles C4'-P-C4' energy: -29.728
flat angles P-C4'-P energy: -19.887
tors. eta vs tors. theta energy: -42.068
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: 2
=====================================
Write number: 27
Temperature: 1.200000
Total energy: -466.727786 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -466.727786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -468.367042 (E_RNA)
where:
Base-Base interactions energy: -320.582
where: short stacking energy: -121.357
Base-Backbone interact. energy: -0.185
local terms energy: -147.600108
where:
bonds (distance) C4'-P energy: -30.126
bonds (distance) P-C4' energy: -26.429
flat angles C4'-P-C4' energy: -27.496
flat angles P-C4'-P energy: -24.817
tors. eta vs tors. theta energy: -38.732
Dist. restrs. and SS energy: 1.639 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 27
Temperature: 1.250000
Total energy: -449.583309 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -449.583309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -451.185905 (E_RNA)
where:
Base-Base interactions energy: -324.515
where: short stacking energy: -124.115
Base-Backbone interact. energy: -0.127
local terms energy: -126.544007
where:
bonds (distance) C4'-P energy: -21.498
bonds (distance) P-C4' energy: -22.973
flat angles C4'-P-C4' energy: -27.774
flat angles P-C4'-P energy: -18.792
tors. eta vs tors. theta energy: -35.507
Dist. restrs. and SS energy: 1.603 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 27
Temperature: 1.300000
Total energy: -445.171569 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -445.171569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -446.015829 (E_RNA)
where:
Base-Base interactions energy: -318.334
where: short stacking energy: -105.434
Base-Backbone interact. energy: 0.140
local terms energy: -127.822355
where:
bonds (distance) C4'-P energy: -20.640
bonds (distance) P-C4' energy: -25.103
flat angles C4'-P-C4' energy: -30.406
flat angles P-C4'-P energy: -20.506
tors. eta vs tors. theta energy: -31.167
Dist. restrs. and SS energy: 0.844 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 27
Temperature: 1.350000
Total energy: -412.344679 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -412.344679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -415.891161 (E_RNA)
where:
Base-Base interactions energy: -300.266
where: short stacking energy: -116.514
Base-Backbone interact. energy: 0.959
local terms energy: -116.583830
where:
bonds (distance) C4'-P energy: -30.196
bonds (distance) P-C4' energy: -21.144
flat angles C4'-P-C4' energy: -21.811
flat angles P-C4'-P energy: -13.836
tors. eta vs tors. theta energy: -29.596
Dist. restrs. and SS energy: 3.546 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 28
Temperature: 0.900000
Total energy: -552.102840 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.102840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.455718 (E_RNA)
where:
Base-Base interactions energy: -400.526
where: short stacking energy: -153.336
Base-Backbone interact. energy: -0.001
local terms energy: -151.928673
where:
bonds (distance) C4'-P energy: -28.355
bonds (distance) P-C4' energy: -27.987
flat angles C4'-P-C4' energy: -31.659
flat angles P-C4'-P energy: -20.045
tors. eta vs tors. theta energy: -43.884
Dist. restrs. and SS energy: 0.353 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 28
Temperature: 0.950000
Total energy: -547.433924 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.433924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.546375 (E_RNA)
where:
Base-Base interactions energy: -396.088
where: short stacking energy: -152.719
Base-Backbone interact. energy: -0.013
local terms energy: -151.445733
where:
bonds (distance) C4'-P energy: -26.107
bonds (distance) P-C4' energy: -26.230
flat angles C4'-P-C4' energy: -30.536
flat angles P-C4'-P energy: -21.221
tors. eta vs tors. theta energy: -47.353
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: 10
=====================================
Write number: 28
Temperature: 1.000000
Total energy: -536.708300 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.708300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.802416 (E_RNA)
where:
Base-Base interactions energy: -382.850
where: short stacking energy: -148.876
Base-Backbone interact. energy: -0.059
local terms energy: -153.893361
where:
bonds (distance) C4'-P energy: -27.480
bonds (distance) P-C4' energy: -29.535
flat angles C4'-P-C4' energy: -29.248
flat angles P-C4'-P energy: -23.871
tors. eta vs tors. theta energy: -43.760
Dist. restrs. and SS energy: 0.094 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 28
Temperature: 1.050000
Total energy: -516.959226 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.959226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.254173 (E_RNA)
where:
Base-Base interactions energy: -378.227
where: short stacking energy: -140.649
Base-Backbone interact. energy: -0.793
local terms energy: -142.679352
where:
bonds (distance) C4'-P energy: -23.737
bonds (distance) P-C4' energy: -24.851
flat angles C4'-P-C4' energy: -28.595
flat angles P-C4'-P energy: -22.298
tors. eta vs tors. theta energy: -43.198
Dist. restrs. and SS energy: 0.295 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 4.445 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 28
Temperature: 1.100000
Total energy: -496.440944 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -496.440944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -496.876175 (E_RNA)
where:
Base-Base interactions energy: -360.695
where: short stacking energy: -136.335
Base-Backbone interact. energy: -0.625
local terms energy: -136.730078
where:
bonds (distance) C4'-P energy: -19.015
bonds (distance) P-C4' energy: -25.735
flat angles C4'-P-C4' energy: -26.062
flat angles P-C4'-P energy: -22.228
tors. eta vs tors. theta energy: -43.690
Dist. restrs. and SS energy: 0.435 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.173 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 28
Temperature: 1.150000
Total energy: -480.347592 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -480.347592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -481.392120 (E_RNA)
where:
Base-Base interactions energy: -353.060
where: short stacking energy: -141.060
Base-Backbone interact. energy: -0.039
local terms energy: -128.293240
where:
bonds (distance) C4'-P energy: -18.705
bonds (distance) P-C4' energy: -26.324
flat angles C4'-P-C4' energy: -23.076
flat angles P-C4'-P energy: -17.725
tors. eta vs tors. theta energy: -42.463
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: 7, replica: 9
=====================================
Write number: 28
Temperature: 1.200000
Total energy: -453.508819 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -453.508819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -454.055299 (E_RNA)
where:
Base-Base interactions energy: -333.124
where: short stacking energy: -120.921
Base-Backbone interact. energy: -0.571
local terms energy: -120.360318
where:
bonds (distance) C4'-P energy: -19.094
bonds (distance) P-C4' energy: -27.190
flat angles C4'-P-C4' energy: -25.903
flat angles P-C4'-P energy: -15.855
tors. eta vs tors. theta energy: -32.318
Dist. restrs. and SS energy: 0.546 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 28
Temperature: 1.250000
Total energy: -452.469374 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -452.469374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -453.129103 (E_RNA)
where:
Base-Base interactions energy: -326.582
where: short stacking energy: -116.268
Base-Backbone interact. energy: -0.001
local terms energy: -126.545781
where:
bonds (distance) C4'-P energy: -25.575
bonds (distance) P-C4' energy: -16.354
flat angles C4'-P-C4' energy: -29.985
flat angles P-C4'-P energy: -17.677
tors. eta vs tors. theta energy: -36.956
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: 9, replica: 5
=====================================
Write number: 28
Temperature: 1.300000
Total energy: -458.924766 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -458.924766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -459.042392 (E_RNA)
where:
Base-Base interactions energy: -337.412
where: short stacking energy: -117.127
Base-Backbone interact. energy: -0.403
local terms energy: -121.227569
where:
bonds (distance) C4'-P energy: -20.005
bonds (distance) P-C4' energy: -30.666
flat angles C4'-P-C4' energy: -19.918
flat angles P-C4'-P energy: -19.434
tors. eta vs tors. theta energy: -31.204
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: 10, replica: 4
=====================================
Write number: 28
Temperature: 1.350000
Total energy: -400.424166 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -400.424166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -404.153758 (E_RNA)
where:
Base-Base interactions energy: -291.334
where: short stacking energy: -103.808
Base-Backbone interact. energy: 0.275
local terms energy: -113.094877
where:
bonds (distance) C4'-P energy: -15.728
bonds (distance) P-C4' energy: -23.798
flat angles C4'-P-C4' energy: -23.280
flat angles P-C4'-P energy: -19.079
tors. eta vs tors. theta energy: -31.208
Dist. restrs. and SS energy: 3.730 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 29
Temperature: 0.900000
Total energy: -556.407908 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.407908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.750136 (E_RNA)
where:
Base-Base interactions energy: -390.060
where: short stacking energy: -157.438
Base-Backbone interact. energy: -0.016
local terms energy: -166.673189
where:
bonds (distance) C4'-P energy: -31.961
bonds (distance) P-C4' energy: -29.953
flat angles C4'-P-C4' energy: -33.082
flat angles P-C4'-P energy: -25.456
tors. eta vs tors. theta energy: -46.222
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: 6
=====================================
Write number: 29
Temperature: 0.950000
Total energy: -567.947988 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -567.947988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -568.106210 (E_RNA)
where:
Base-Base interactions energy: -408.364
where: short stacking energy: -164.867
Base-Backbone interact. energy: -0.000
local terms energy: -159.741541
where:
bonds (distance) C4'-P energy: -27.529
bonds (distance) P-C4' energy: -22.088
flat angles C4'-P-C4' energy: -34.583
flat angles P-C4'-P energy: -25.683
tors. eta vs tors. theta energy: -49.858
Dist. restrs. and SS energy: 0.158 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 29
Temperature: 1.000000
Total energy: -528.492189 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.492189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.066796 (E_RNA)
where:
Base-Base interactions energy: -371.550
where: short stacking energy: -144.835
Base-Backbone interact. energy: -0.002
local terms energy: -157.514762
where:
bonds (distance) C4'-P energy: -25.898
bonds (distance) P-C4' energy: -32.352
flat angles C4'-P-C4' energy: -31.261
flat angles P-C4'-P energy: -24.706
tors. eta vs tors. theta energy: -43.298
Dist. restrs. and SS energy: 0.575 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 29
Temperature: 1.050000
Total energy: -525.273666 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.273666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.555353 (E_RNA)
where:
Base-Base interactions energy: -385.353
where: short stacking energy: -146.818
Base-Backbone interact. energy: -0.366
local terms energy: -139.836504
where:
bonds (distance) C4'-P energy: -22.207
bonds (distance) P-C4' energy: -23.452
flat angles C4'-P-C4' energy: -29.857
flat angles P-C4'-P energy: -19.576
tors. eta vs tors. theta energy: -44.744
Dist. restrs. and SS energy: 0.282 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 29
Temperature: 1.100000
Total energy: -506.202331 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.202331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.920131 (E_RNA)
where:
Base-Base interactions energy: -360.504
where: short stacking energy: -138.584
Base-Backbone interact. energy: -1.276
local terms energy: -145.140379
where:
bonds (distance) C4'-P energy: -30.157
bonds (distance) P-C4' energy: -25.351
flat angles C4'-P-C4' energy: -33.662
flat angles P-C4'-P energy: -18.902
tors. eta vs tors. theta energy: -37.068
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: 1
=====================================
Write number: 29
Temperature: 1.150000
Total energy: -502.449315 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.449315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.511231 (E_RNA)
where:
Base-Base interactions energy: -368.209
where: short stacking energy: -138.614
Base-Backbone interact. energy: -0.024
local terms energy: -134.277981
where:
bonds (distance) C4'-P energy: -17.054
bonds (distance) P-C4' energy: -30.187
flat angles C4'-P-C4' energy: -27.231
flat angles P-C4'-P energy: -17.482
tors. eta vs tors. theta energy: -42.324
Dist. restrs. and SS energy: 0.062 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 29
Temperature: 1.200000
Total energy: -446.693902 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -446.693902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -450.840685 (E_RNA)
where:
Base-Base interactions energy: -319.188
where: short stacking energy: -122.469
Base-Backbone interact. energy: -0.112
local terms energy: -131.540728
where:
bonds (distance) C4'-P energy: -24.540
bonds (distance) P-C4' energy: -23.074
flat angles C4'-P-C4' energy: -27.941
flat angles P-C4'-P energy: -17.740
tors. eta vs tors. theta energy: -38.246
Dist. restrs. and SS energy: 4.147 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 29
Temperature: 1.250000
Total energy: -448.617297 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -448.617297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -451.026227 (E_RNA)
where:
Base-Base interactions energy: -317.426
where: short stacking energy: -117.437
Base-Backbone interact. energy: -1.576
local terms energy: -132.023531
where:
bonds (distance) C4'-P energy: -24.216
bonds (distance) P-C4' energy: -29.019
flat angles C4'-P-C4' energy: -24.908
flat angles P-C4'-P energy: -19.284
tors. eta vs tors. theta energy: -34.596
Dist. restrs. and SS energy: 2.409 (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: 29
Temperature: 1.300000
Total energy: -444.370797 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -444.370797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -448.559444 (E_RNA)
where:
Base-Base interactions energy: -324.028
where: short stacking energy: -122.067
Base-Backbone interact. energy: -0.076
local terms energy: -124.455573
where:
bonds (distance) C4'-P energy: -25.166
bonds (distance) P-C4' energy: -20.288
flat angles C4'-P-C4' energy: -25.594
flat angles P-C4'-P energy: -18.033
tors. eta vs tors. theta energy: -35.375
Dist. restrs. and SS energy: 4.189 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 29
Temperature: 1.350000
Total energy: -429.526190 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -429.526190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -431.968507 (E_RNA)
where:
Base-Base interactions energy: -308.974
where: short stacking energy: -112.400
Base-Backbone interact. energy: -0.492
local terms energy: -122.503071
where:
bonds (distance) C4'-P energy: -26.723
bonds (distance) P-C4' energy: -25.380
flat angles C4'-P-C4' energy: -26.360
flat angles P-C4'-P energy: -14.403
tors. eta vs tors. theta energy: -29.637
Dist. restrs. and SS energy: 2.442 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 30
Temperature: 0.900000
Total energy: -569.624653 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -569.624653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -569.801980 (E_RNA)
where:
Base-Base interactions energy: -400.628
where: short stacking energy: -154.332
Base-Backbone interact. energy: -0.000
local terms energy: -169.173387
where:
bonds (distance) C4'-P energy: -32.329
bonds (distance) P-C4' energy: -29.335
flat angles C4'-P-C4' energy: -32.745
flat angles P-C4'-P energy: -26.006
tors. eta vs tors. theta energy: -48.758
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: 8
=====================================
Write number: 30
Temperature: 0.950000
Total energy: -556.482821 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.482821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.851576 (E_RNA)
where:
Base-Base interactions energy: -389.091
where: short stacking energy: -156.681
Base-Backbone interact. energy: -0.000
local terms energy: -167.759979
where:
bonds (distance) C4'-P energy: -32.030
bonds (distance) P-C4' energy: -26.563
flat angles C4'-P-C4' energy: -34.138
flat angles P-C4'-P energy: -24.559
tors. eta vs tors. theta energy: -50.469
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: 3, replica: 7
=====================================
Write number: 30
Temperature: 1.000000
Total energy: -534.935402 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.935402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.172669 (E_RNA)
where:
Base-Base interactions energy: -385.594
where: short stacking energy: -146.984
Base-Backbone interact. energy: -0.308
local terms energy: -149.271608
where:
bonds (distance) C4'-P energy: -24.178
bonds (distance) P-C4' energy: -29.556
flat angles C4'-P-C4' energy: -28.762
flat angles P-C4'-P energy: -22.439
tors. eta vs tors. theta energy: -44.337
Dist. restrs. and SS energy: 0.237 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 30
Temperature: 1.050000
Total energy: -533.065948 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.065948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.536959 (E_RNA)
where:
Base-Base interactions energy: -379.602
where: short stacking energy: -150.445
Base-Backbone interact. energy: -0.181
local terms energy: -153.754433
where:
bonds (distance) C4'-P energy: -26.464
bonds (distance) P-C4' energy: -25.692
flat angles C4'-P-C4' energy: -31.058
flat angles P-C4'-P energy: -22.583
tors. eta vs tors. theta energy: -47.957
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: 1
=====================================
Write number: 30
Temperature: 1.100000
Total energy: -512.911637 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.911637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.718073 (E_RNA)
where:
Base-Base interactions energy: -362.828
where: short stacking energy: -141.694
Base-Backbone interact. energy: -0.174
local terms energy: -150.715648
where:
bonds (distance) C4'-P energy: -28.259
bonds (distance) P-C4' energy: -21.422
flat angles C4'-P-C4' energy: -30.770
flat angles P-C4'-P energy: -22.325
tors. eta vs tors. theta energy: -47.940
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: 3
=====================================
Write number: 30
Temperature: 1.150000
Total energy: -493.540091 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -493.540091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -493.812742 (E_RNA)
where:
Base-Base interactions energy: -358.462
where: short stacking energy: -130.727
Base-Backbone interact. energy: -0.334
local terms energy: -135.016882
where:
bonds (distance) C4'-P energy: -24.323
bonds (distance) P-C4' energy: -19.975
flat angles C4'-P-C4' energy: -30.860
flat angles P-C4'-P energy: -20.640
tors. eta vs tors. theta energy: -39.219
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: 7, replica: 5
=====================================
Write number: 30
Temperature: 1.200000
Total energy: -458.046998 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -458.046998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -458.748915 (E_RNA)
where:
Base-Base interactions energy: -320.988
where: short stacking energy: -122.329
Base-Backbone interact. energy: 3.484
local terms energy: -141.244148
where:
bonds (distance) C4'-P energy: -22.003
bonds (distance) P-C4' energy: -28.759
flat angles C4'-P-C4' energy: -29.507
flat angles P-C4'-P energy: -23.636
tors. eta vs tors. theta energy: -37.339
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: 30
Temperature: 1.250000
Total energy: -448.497205 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -448.497205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -451.127581 (E_RNA)
where:
Base-Base interactions energy: -321.415
where: short stacking energy: -122.678
Base-Backbone interact. energy: -0.004
local terms energy: -129.708719
where:
bonds (distance) C4'-P energy: -19.711
bonds (distance) P-C4' energy: -28.559
flat angles C4'-P-C4' energy: -25.908
flat angles P-C4'-P energy: -23.320
tors. eta vs tors. theta energy: -32.210
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: 9, replica: 4
=====================================
Write number: 30
Temperature: 1.300000
Total energy: -444.653474 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -444.653474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -445.008290 (E_RNA)
where:
Base-Base interactions energy: -330.358
where: short stacking energy: -118.742
Base-Backbone interact. energy: 0.249
local terms energy: -114.899788
where:
bonds (distance) C4'-P energy: -16.375
bonds (distance) P-C4' energy: -23.061
flat angles C4'-P-C4' energy: -25.693
flat angles P-C4'-P energy: -16.942
tors. eta vs tors. theta energy: -32.828
Dist. restrs. and SS energy: 0.355 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 30
Temperature: 1.350000
Total energy: -440.043688 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -440.043688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -441.090298 (E_RNA)
where:
Base-Base interactions energy: -321.330
where: short stacking energy: -117.127
Base-Backbone interact. energy: -0.637
local terms energy: -119.123333
where:
bonds (distance) C4'-P energy: -22.936
bonds (distance) P-C4' energy: -25.501
flat angles C4'-P-C4' energy: -13.809
flat angles P-C4'-P energy: -17.803
tors. eta vs tors. theta energy: -39.075
Dist. restrs. and SS energy: 1.047 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 31
Temperature: 0.900000
Total energy: -563.683435 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.683435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.823847 (E_RNA)
where:
Base-Base interactions energy: -398.076
where: short stacking energy: -156.990
Base-Backbone interact. energy: -0.292
local terms energy: -165.455871
where:
bonds (distance) C4'-P energy: -27.775
bonds (distance) P-C4' energy: -32.105
flat angles C4'-P-C4' energy: -34.340
flat angles P-C4'-P energy: -24.595
tors. eta vs tors. theta energy: -46.640
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: 7
=====================================
Write number: 31
Temperature: 0.950000
Total energy: -535.345381 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.345381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.837270 (E_RNA)
where:
Base-Base interactions energy: -382.394
where: short stacking energy: -146.522
Base-Backbone interact. energy: -0.306
local terms energy: -153.136968
where:
bonds (distance) C4'-P energy: -27.191
bonds (distance) P-C4' energy: -30.152
flat angles C4'-P-C4' energy: -30.108
flat angles P-C4'-P energy: -23.528
tors. eta vs tors. theta energy: -42.158
Dist. restrs. and SS energy: 0.492 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 31
Temperature: 1.000000
Total energy: -548.196309 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.196309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.252511 (E_RNA)
where:
Base-Base interactions energy: -383.972
where: short stacking energy: -150.054
Base-Backbone interact. energy: -0.006
local terms energy: -164.274502
where:
bonds (distance) C4'-P energy: -29.788
bonds (distance) P-C4' energy: -27.313
flat angles C4'-P-C4' energy: -34.716
flat angles P-C4'-P energy: -25.238
tors. eta vs tors. theta energy: -47.220
Dist. restrs. and SS energy: 0.056 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 31
Temperature: 1.050000
Total energy: -539.246716 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.246716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.511375 (E_RNA)
where:
Base-Base interactions energy: -379.293
where: short stacking energy: -144.913
Base-Backbone interact. energy: -0.005
local terms energy: -160.213344
where:
bonds (distance) C4'-P energy: -29.924
bonds (distance) P-C4' energy: -26.263
flat angles C4'-P-C4' energy: -33.468
flat angles P-C4'-P energy: -24.998
tors. eta vs tors. theta energy: -45.561
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: 1
=====================================
Write number: 31
Temperature: 1.100000
Total energy: -535.210095 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.210095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.736471 (E_RNA)
where:
Base-Base interactions energy: -381.038
where: short stacking energy: -147.105
Base-Backbone interact. energy: -0.030
local terms energy: -154.828752
where:
bonds (distance) C4'-P energy: -25.278
bonds (distance) P-C4' energy: -31.890
flat angles C4'-P-C4' energy: -29.003
flat angles P-C4'-P energy: -22.480
tors. eta vs tors. theta energy: -46.178
Dist. restrs. and SS energy: 0.526 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.160 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 31
Temperature: 1.150000
Total energy: -500.409288 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.409288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.616116 (E_RNA)
where:
Base-Base interactions energy: -371.695
where: short stacking energy: -136.348
Base-Backbone interact. energy: -0.053
local terms energy: -129.264644
where:
bonds (distance) C4'-P energy: -18.908
bonds (distance) P-C4' energy: -20.050
flat angles C4'-P-C4' energy: -30.220
flat angles P-C4'-P energy: -17.147
tors. eta vs tors. theta energy: -42.940
Dist. restrs. and SS energy: 0.207 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.396 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 31
Temperature: 1.200000
Total energy: -464.899168 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -464.899168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -465.772452 (E_RNA)
where:
Base-Base interactions energy: -325.211
where: short stacking energy: -112.631
Base-Backbone interact. energy: -0.421
local terms energy: -140.139774
where:
bonds (distance) C4'-P energy: -25.377
bonds (distance) P-C4' energy: -27.915
flat angles C4'-P-C4' energy: -26.441
flat angles P-C4'-P energy: -22.801
tors. eta vs tors. theta energy: -37.604
Dist. restrs. and SS energy: 0.873 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 31
Temperature: 1.250000
Total energy: -447.273881 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -447.273881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -447.893279 (E_RNA)
where:
Base-Base interactions energy: -324.935
where: short stacking energy: -121.165
Base-Backbone interact. energy: 0.310
local terms energy: -123.268513
where:
bonds (distance) C4'-P energy: -19.064
bonds (distance) P-C4' energy: -24.402
flat angles C4'-P-C4' energy: -27.234
flat angles P-C4'-P energy: -17.774
tors. eta vs tors. theta energy: -34.794
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: 9
=====================================
Write number: 31
Temperature: 1.300000
Total energy: -444.536563 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -444.536563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -447.910887 (E_RNA)
where:
Base-Base interactions energy: -329.401
where: short stacking energy: -122.176
Base-Backbone interact. energy: -0.034
local terms energy: -118.475958
where:
bonds (distance) C4'-P energy: -18.407
bonds (distance) P-C4' energy: -20.591
flat angles C4'-P-C4' energy: -26.993
flat angles P-C4'-P energy: -19.554
tors. eta vs tors. theta energy: -32.931
Dist. restrs. and SS energy: 3.374 (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: 2
=====================================
Write number: 31
Temperature: 1.350000
Total energy: -431.821250 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -431.821250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -435.953575 (E_RNA)
where:
Base-Base interactions energy: -321.822
where: short stacking energy: -119.728
Base-Backbone interact. energy: -0.222
local terms energy: -113.908870
where:
bonds (distance) C4'-P energy: -18.810
bonds (distance) P-C4' energy: -21.447
flat angles C4'-P-C4' energy: -22.825
flat angles P-C4'-P energy: -15.299
tors. eta vs tors. theta energy: -35.527
Dist. restrs. and SS energy: 4.132 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 32
Temperature: 0.900000
Total energy: -562.227485 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.227485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.410898 (E_RNA)
where:
Base-Base interactions energy: -392.592
where: short stacking energy: -155.483
Base-Backbone interact. energy: -0.001
local terms energy: -169.818555
where:
bonds (distance) C4'-P energy: -31.254
bonds (distance) P-C4' energy: -31.754
flat angles C4'-P-C4' energy: -33.393
flat angles P-C4'-P energy: -24.390
tors. eta vs tors. theta energy: -49.027
Dist. restrs. and SS energy: 0.183 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 32
Temperature: 0.950000
Total energy: -540.820163 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.820163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.224349 (E_RNA)
where:
Base-Base interactions energy: -378.991
where: short stacking energy: -143.734
Base-Backbone interact. energy: -0.278
local terms energy: -161.955401
where:
bonds (distance) C4'-P energy: -29.853
bonds (distance) P-C4' energy: -28.457
flat angles C4'-P-C4' energy: -37.118
flat angles P-C4'-P energy: -23.355
tors. eta vs tors. theta energy: -43.172
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: 10
=====================================
Write number: 32
Temperature: 1.000000
Total energy: -550.058888 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.058888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.860554 (E_RNA)
where:
Base-Base interactions energy: -388.508
where: short stacking energy: -151.169
Base-Backbone interact. energy: -0.282
local terms energy: -162.070850
where:
bonds (distance) C4'-P energy: -23.204
bonds (distance) P-C4' energy: -32.044
flat angles C4'-P-C4' energy: -32.833
flat angles P-C4'-P energy: -27.106
tors. eta vs tors. theta energy: -46.883
Dist. restrs. and SS energy: 0.802 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 32
Temperature: 1.050000
Total energy: -553.718404 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.718404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.751868 (E_RNA)
where:
Base-Base interactions energy: -394.957
where: short stacking energy: -156.697
Base-Backbone interact. energy: -0.283
local terms energy: -158.511702
where:
bonds (distance) C4'-P energy: -29.966
bonds (distance) P-C4' energy: -25.086
flat angles C4'-P-C4' energy: -31.119
flat angles P-C4'-P energy: -24.539
tors. eta vs tors. theta energy: -47.801
Dist. restrs. and SS energy: 0.033 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 32
Temperature: 1.100000
Total energy: -511.631337 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.631337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.924079 (E_RNA)
where:
Base-Base interactions energy: -379.310
where: short stacking energy: -144.813
Base-Backbone interact. energy: -0.001
local terms energy: -132.612838
where:
bonds (distance) C4'-P energy: -14.639
bonds (distance) P-C4' energy: -29.089
flat angles C4'-P-C4' energy: -24.696
flat angles P-C4'-P energy: -20.952
tors. eta vs tors. theta energy: -43.237
Dist. restrs. and SS energy: 0.293 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 32
Temperature: 1.150000
Total energy: -482.800631 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -482.800631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -483.386406 (E_RNA)
where:
Base-Base interactions energy: -345.285
where: short stacking energy: -124.963
Base-Backbone interact. energy: -0.332
local terms energy: -138.545599
where:
bonds (distance) C4'-P energy: -22.231
bonds (distance) P-C4' energy: -27.912
flat angles C4'-P-C4' energy: -27.178
flat angles P-C4'-P energy: -23.589
tors. eta vs tors. theta energy: -37.635
Dist. restrs. and SS energy: 0.586 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.777 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 32
Temperature: 1.200000
Total energy: -461.567908 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -461.567908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -463.280018 (E_RNA)
where:
Base-Base interactions energy: -331.748
where: short stacking energy: -117.449
Base-Backbone interact. energy: 0.121
local terms energy: -131.652736
where:
bonds (distance) C4'-P energy: -25.188
bonds (distance) P-C4' energy: -27.932
flat angles C4'-P-C4' energy: -30.193
flat angles P-C4'-P energy: -15.338
tors. eta vs tors. theta energy: -33.003
Dist. restrs. and SS energy: 1.712 (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: 5
=====================================
Write number: 32
Temperature: 1.250000
Total energy: -436.639874 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -436.639874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -438.158525 (E_RNA)
where:
Base-Base interactions energy: -319.409
where: short stacking energy: -122.612
Base-Backbone interact. energy: -0.357
local terms energy: -118.392938
where:
bonds (distance) C4'-P energy: -16.614
bonds (distance) P-C4' energy: -18.502
flat angles C4'-P-C4' energy: -32.345
flat angles P-C4'-P energy: -17.539
tors. eta vs tors. theta energy: -33.393
Dist. restrs. and SS energy: 1.519 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 32
Temperature: 1.300000
Total energy: -446.255843 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -446.255843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -447.796375 (E_RNA)
where:
Base-Base interactions energy: -325.881
where: short stacking energy: -116.851
Base-Backbone interact. energy: -0.090
local terms energy: -121.825490
where:
bonds (distance) C4'-P energy: -19.708
bonds (distance) P-C4' energy: -20.794
flat angles C4'-P-C4' energy: -26.157
flat angles P-C4'-P energy: -19.452
tors. eta vs tors. theta energy: -35.715
Dist. restrs. and SS energy: 1.541 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 32
Temperature: 1.350000
Total energy: -454.383632 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -454.383632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -456.321549 (E_RNA)
where:
Base-Base interactions energy: -327.201
where: short stacking energy: -123.378
Base-Backbone interact. energy: -0.080
local terms energy: -129.040847
where:
bonds (distance) C4'-P energy: -24.744
bonds (distance) P-C4' energy: -22.791
flat angles C4'-P-C4' energy: -26.396
flat angles P-C4'-P energy: -22.198
tors. eta vs tors. theta energy: -32.911
Dist. restrs. and SS energy: 1.938 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 33
Temperature: 0.900000
Total energy: -559.872663 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.872663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.251735 (E_RNA)
where:
Base-Base interactions energy: -396.162
where: short stacking energy: -162.146
Base-Backbone interact. energy: -0.002
local terms energy: -164.087745
where:
bonds (distance) C4'-P energy: -27.960
bonds (distance) P-C4' energy: -29.704
flat angles C4'-P-C4' energy: -33.210
flat angles P-C4'-P energy: -23.733
tors. eta vs tors. theta energy: -49.481
Dist. restrs. and SS energy: 0.379 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 33
Temperature: 0.950000
Total energy: -558.487227 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.487227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.507532 (E_RNA)
where:
Base-Base interactions energy: -395.583
where: short stacking energy: -153.190
Base-Backbone interact. energy: -0.001
local terms energy: -162.923425
where:
bonds (distance) C4'-P energy: -28.168
bonds (distance) P-C4' energy: -26.590
flat angles C4'-P-C4' energy: -32.811
flat angles P-C4'-P energy: -26.273
tors. eta vs tors. theta energy: -49.081
Dist. restrs. and SS energy: 0.020 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 33
Temperature: 1.000000
Total energy: -530.701547 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.701547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.833798 (E_RNA)
where:
Base-Base interactions energy: -376.975
where: short stacking energy: -147.348
Base-Backbone interact. energy: -0.216
local terms energy: -153.643000
where:
bonds (distance) C4'-P energy: -25.758
bonds (distance) P-C4' energy: -31.070
flat angles C4'-P-C4' energy: -33.094
flat angles P-C4'-P energy: -22.109
tors. eta vs tors. theta energy: -41.611
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: 8
=====================================
Write number: 33
Temperature: 1.050000
Total energy: -546.345189 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.345189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.734727 (E_RNA)
where:
Base-Base interactions energy: -388.345
where: short stacking energy: -157.145
Base-Backbone interact. energy: -0.001
local terms energy: -158.389290
where:
bonds (distance) C4'-P energy: -26.313
bonds (distance) P-C4' energy: -25.709
flat angles C4'-P-C4' energy: -33.595
flat angles P-C4'-P energy: -25.032
tors. eta vs tors. theta energy: -47.740
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: 1
=====================================
Write number: 33
Temperature: 1.100000
Total energy: -509.300596 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.300596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.894362 (E_RNA)
where:
Base-Base interactions energy: -363.280
where: short stacking energy: -143.066
Base-Backbone interact. energy: -0.044
local terms energy: -146.569811
where:
bonds (distance) C4'-P energy: -25.465
bonds (distance) P-C4' energy: -23.633
flat angles C4'-P-C4' energy: -29.906
flat angles P-C4'-P energy: -22.838
tors. eta vs tors. theta energy: -44.728
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: 3
=====================================
Write number: 33
Temperature: 1.150000
Total energy: -501.152618 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.152618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.574562 (E_RNA)
where:
Base-Base interactions energy: -371.551
where: short stacking energy: -139.759
Base-Backbone interact. energy: -0.285
local terms energy: -129.738162
where:
bonds (distance) C4'-P energy: -21.257
bonds (distance) P-C4' energy: -27.983
flat angles C4'-P-C4' energy: -28.179
flat angles P-C4'-P energy: -11.656
tors. eta vs tors. theta energy: -40.663
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: 4
=====================================
Write number: 33
Temperature: 1.200000
Total energy: -444.803321 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -444.803321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -448.215933 (E_RNA)
where:
Base-Base interactions energy: -336.799
where: short stacking energy: -125.596
Base-Backbone interact. energy: 0.281
local terms energy: -111.697667
where:
bonds (distance) C4'-P energy: -21.835
bonds (distance) P-C4' energy: -21.357
flat angles C4'-P-C4' energy: -24.948
flat angles P-C4'-P energy: -9.768
tors. eta vs tors. theta energy: -33.790
Dist. restrs. and SS energy: 3.413 (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: 2
=====================================
Write number: 33
Temperature: 1.250000
Total energy: -455.861444 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -455.861444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -462.036516 (E_RNA)
where:
Base-Base interactions energy: -324.513
where: short stacking energy: -123.752
Base-Backbone interact. energy: -0.944
local terms energy: -136.579138
where:
bonds (distance) C4'-P energy: -28.742
bonds (distance) P-C4' energy: -29.593
flat angles C4'-P-C4' energy: -24.458
flat angles P-C4'-P energy: -18.877
tors. eta vs tors. theta energy: -34.909
Dist. restrs. and SS energy: 6.175 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 33
Temperature: 1.300000
Total energy: -449.576125 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -449.576125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -450.660215 (E_RNA)
where:
Base-Base interactions energy: -322.544
where: short stacking energy: -123.613
Base-Backbone interact. energy: 0.257
local terms energy: -128.372297
where:
bonds (distance) C4'-P energy: -25.621
bonds (distance) P-C4' energy: -21.366
flat angles C4'-P-C4' energy: -27.633
flat angles P-C4'-P energy: -16.434
tors. eta vs tors. theta energy: -37.319
Dist. restrs. and SS energy: 1.084 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 33
Temperature: 1.350000
Total energy: -431.299238 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -431.299238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -435.772018 (E_RNA)
where:
Base-Base interactions energy: -311.176
where: short stacking energy: -109.451
Base-Backbone interact. energy: -0.004
local terms energy: -124.591602
where:
bonds (distance) C4'-P energy: -18.340
bonds (distance) P-C4' energy: -25.884
flat angles C4'-P-C4' energy: -25.325
flat angles P-C4'-P energy: -18.146
tors. eta vs tors. theta energy: -36.896
Dist. restrs. and SS energy: 4.473 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 34
Temperature: 0.900000
Total energy: -568.542426 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -568.542426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -568.615757 (E_RNA)
where:
Base-Base interactions energy: -405.172
where: short stacking energy: -164.247
Base-Backbone interact. energy: -0.000
local terms energy: -163.443509
where:
bonds (distance) C4'-P energy: -25.787
bonds (distance) P-C4' energy: -29.455
flat angles C4'-P-C4' energy: -32.221
flat angles P-C4'-P energy: -26.341
tors. eta vs tors. theta energy: -49.640
Dist. restrs. and SS energy: 0.073 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 34
Temperature: 0.950000
Total energy: -555.302213 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.302213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.394792 (E_RNA)
where:
Base-Base interactions energy: -397.706
where: short stacking energy: -160.967
Base-Backbone interact. energy: -0.410
local terms energy: -157.278824
where:
bonds (distance) C4'-P energy: -25.646
bonds (distance) P-C4' energy: -28.327
flat angles C4'-P-C4' energy: -30.564
flat angles P-C4'-P energy: -28.130
tors. eta vs tors. theta energy: -44.612
Dist. restrs. and SS energy: 0.093 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 34
Temperature: 1.000000
Total energy: -544.103923 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.103923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.223056 (E_RNA)
where:
Base-Base interactions energy: -389.043
where: short stacking energy: -146.715
Base-Backbone interact. energy: -0.156
local terms energy: -155.024225
where:
bonds (distance) C4'-P energy: -25.564
bonds (distance) P-C4' energy: -28.107
flat angles C4'-P-C4' energy: -33.988
flat angles P-C4'-P energy: -25.013
tors. eta vs tors. theta energy: -42.353
Dist. restrs. and SS energy: 0.119 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 34
Temperature: 1.050000
Total energy: -515.697257 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.697257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.876035 (E_RNA)
where:
Base-Base interactions energy: -371.623
where: short stacking energy: -138.991
Base-Backbone interact. energy: -0.170
local terms energy: -144.514229
where:
bonds (distance) C4'-P energy: -28.821
bonds (distance) P-C4' energy: -26.290
flat angles C4'-P-C4' energy: -26.424
flat angles P-C4'-P energy: -20.455
tors. eta vs tors. theta energy: -42.523
Dist. restrs. and SS energy: 0.179 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.431 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 34
Temperature: 1.100000
Total energy: -527.343265 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.343265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.496966 (E_RNA)
where:
Base-Base interactions energy: -380.735
where: short stacking energy: -144.151
Base-Backbone interact. energy: -0.334
local terms energy: -146.675418
where:
bonds (distance) C4'-P energy: -22.981
bonds (distance) P-C4' energy: -23.796
flat angles C4'-P-C4' energy: -29.610
flat angles P-C4'-P energy: -22.256
tors. eta vs tors. theta energy: -48.032
Dist. restrs. and SS energy: 0.154 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.248 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 34
Temperature: 1.150000
Total energy: -496.015014 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -496.015014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -496.250584 (E_RNA)
where:
Base-Base interactions energy: -357.876
where: short stacking energy: -133.413
Base-Backbone interact. energy: -0.415
local terms energy: -137.958939
where:
bonds (distance) C4'-P energy: -23.333
bonds (distance) P-C4' energy: -23.520
flat angles C4'-P-C4' energy: -30.406
flat angles P-C4'-P energy: -18.002
tors. eta vs tors. theta energy: -42.697
Dist. restrs. and SS energy: 0.236 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 34
Temperature: 1.200000
Total energy: -495.735481 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -495.735481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -496.655602 (E_RNA)
where:
Base-Base interactions energy: -366.786
where: short stacking energy: -137.711
Base-Backbone interact. energy: -0.141
local terms energy: -129.731892
where:
bonds (distance) C4'-P energy: -23.495
bonds (distance) P-C4' energy: -24.717
flat angles C4'-P-C4' energy: -22.955
flat angles P-C4'-P energy: -20.571
tors. eta vs tors. theta energy: -37.995
Dist. restrs. and SS energy: 0.920 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.003 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 34
Temperature: 1.250000
Total energy: -448.162483 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -448.162483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -450.453383 (E_RNA)
where:
Base-Base interactions energy: -318.514
where: short stacking energy: -118.780
Base-Backbone interact. energy: 0.125
local terms energy: -132.064185
where:
bonds (distance) C4'-P energy: -31.013
bonds (distance) P-C4' energy: -25.041
flat angles C4'-P-C4' energy: -27.652
flat angles P-C4'-P energy: -15.235
tors. eta vs tors. theta energy: -33.122
Dist. restrs. and SS energy: 2.291 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 34
Temperature: 1.300000
Total energy: -452.200086 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -452.200086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -452.527263 (E_RNA)
where:
Base-Base interactions energy: -330.376
where: short stacking energy: -125.275
Base-Backbone interact. energy: 0.328
local terms energy: -122.479401
where:
bonds (distance) C4'-P energy: -20.973
bonds (distance) P-C4' energy: -23.530
flat angles C4'-P-C4' energy: -26.589
flat angles P-C4'-P energy: -16.116
tors. eta vs tors. theta energy: -35.271
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: 9
=====================================
Write number: 34
Temperature: 1.350000
Total energy: -429.599675 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -429.599675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -433.509484 (E_RNA)
where:
Base-Base interactions energy: -325.549
where: short stacking energy: -128.879
Base-Backbone interact. energy: -0.092
local terms energy: -107.868242
where:
bonds (distance) C4'-P energy: -23.216
bonds (distance) P-C4' energy: -14.061
flat angles C4'-P-C4' energy: -20.893
flat angles P-C4'-P energy: -14.349
tors. eta vs tors. theta energy: -35.350
Dist. restrs. and SS energy: 3.910 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 35
Temperature: 0.900000
Total energy: -567.554164 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -567.554164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -567.678511 (E_RNA)
where:
Base-Base interactions energy: -400.493
where: short stacking energy: -166.256
Base-Backbone interact. energy: -0.004
local terms energy: -167.318449
where:
bonds (distance) C4'-P energy: -27.215
bonds (distance) P-C4' energy: -30.372
flat angles C4'-P-C4' energy: -32.675
flat angles P-C4'-P energy: -25.369
tors. eta vs tors. theta energy: -51.688
Dist. restrs. and SS energy: 0.124 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.138 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 35
Temperature: 0.950000
Total energy: -550.956956 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.956956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.308068 (E_RNA)
where:
Base-Base interactions energy: -392.319
where: short stacking energy: -153.542
Base-Backbone interact. energy: -0.414
local terms energy: -158.575399
where:
bonds (distance) C4'-P energy: -23.722
bonds (distance) P-C4' energy: -30.328
flat angles C4'-P-C4' energy: -32.437
flat angles P-C4'-P energy: -21.810
tors. eta vs tors. theta energy: -50.279
Dist. restrs. and SS energy: 0.351 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 35
Temperature: 1.000000
Total energy: -545.302759 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.302759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.751791 (E_RNA)
where:
Base-Base interactions energy: -388.625
where: short stacking energy: -153.437
Base-Backbone interact. energy: -0.239
local terms energy: -156.888192
where:
bonds (distance) C4'-P energy: -29.322
bonds (distance) P-C4' energy: -28.946
flat angles C4'-P-C4' energy: -31.866
flat angles P-C4'-P energy: -19.572
tors. eta vs tors. theta energy: -47.182
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: 1
=====================================
Write number: 35
Temperature: 1.050000
Total energy: -527.106489 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.106489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.493813 (E_RNA)
where:
Base-Base interactions energy: -373.242
where: short stacking energy: -145.830
Base-Backbone interact. energy: -0.001
local terms energy: -155.100598
where:
bonds (distance) C4'-P energy: -24.142
bonds (distance) P-C4' energy: -25.471
flat angles C4'-P-C4' energy: -34.109
flat angles P-C4'-P energy: -25.499
tors. eta vs tors. theta energy: -45.880
Dist. restrs. and SS energy: 0.387 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.851 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 35
Temperature: 1.100000
Total energy: -516.021844 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.021844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.521974 (E_RNA)
where:
Base-Base interactions energy: -367.289
where: short stacking energy: -138.347
Base-Backbone interact. energy: -1.812
local terms energy: -147.421136
where:
bonds (distance) C4'-P energy: -27.677
bonds (distance) P-C4' energy: -24.613
flat angles C4'-P-C4' energy: -30.970
flat angles P-C4'-P energy: -23.790
tors. eta vs tors. theta energy: -40.371
Dist. restrs. and SS energy: 0.500 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 35
Temperature: 1.150000
Total energy: -502.323674 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.323674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.739345 (E_RNA)
where:
Base-Base interactions energy: -358.867
where: short stacking energy: -137.297
Base-Backbone interact. energy: -0.655
local terms energy: -144.409808
where:
bonds (distance) C4'-P energy: -27.303
bonds (distance) P-C4' energy: -21.694
flat angles C4'-P-C4' energy: -30.147
flat angles P-C4'-P energy: -23.515
tors. eta vs tors. theta energy: -41.750
Dist. restrs. and SS energy: 0.416 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.193 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 35
Temperature: 1.200000
Total energy: -483.119570 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -483.119570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -485.048025 (E_RNA)
where:
Base-Base interactions energy: -349.921
where: short stacking energy: -135.404
Base-Backbone interact. energy: -0.439
local terms energy: -134.687864
where:
bonds (distance) C4'-P energy: -18.124
bonds (distance) P-C4' energy: -27.849
flat angles C4'-P-C4' energy: -27.523
flat angles P-C4'-P energy: -20.930
tors. eta vs tors. theta energy: -40.263
Dist. restrs. and SS energy: 1.928 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 35
Temperature: 1.250000
Total energy: -455.935575 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -455.935575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -459.195295 (E_RNA)
where:
Base-Base interactions energy: -324.762
where: short stacking energy: -120.911
Base-Backbone interact. energy: -0.211
local terms energy: -134.222450
where:
bonds (distance) C4'-P energy: -20.110
bonds (distance) P-C4' energy: -26.779
flat angles C4'-P-C4' energy: -28.790
flat angles P-C4'-P energy: -20.554
tors. eta vs tors. theta energy: -37.989
Dist. restrs. and SS energy: 3.260 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 35
Temperature: 1.300000
Total energy: -414.702840 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -414.702840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -415.760361 (E_RNA)
where:
Base-Base interactions energy: -284.191
where: short stacking energy: -94.339
Base-Backbone interact. energy: -0.501
local terms energy: -131.068407
where:
bonds (distance) C4'-P energy: -28.838
bonds (distance) P-C4' energy: -22.412
flat angles C4'-P-C4' energy: -28.550
flat angles P-C4'-P energy: -19.527
tors. eta vs tors. theta energy: -31.741
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: 35
Temperature: 1.350000
Total energy: -403.452320 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -403.452320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -411.942179 (E_RNA)
where:
Base-Base interactions energy: -279.364
where: short stacking energy: -100.485
Base-Backbone interact. energy: -0.207
local terms energy: -132.371380
where:
bonds (distance) C4'-P energy: -21.124
bonds (distance) P-C4' energy: -27.332
flat angles C4'-P-C4' energy: -25.772
flat angles P-C4'-P energy: -23.554
tors. eta vs tors. theta energy: -34.590
Dist. restrs. and SS energy: 8.490 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 36
Temperature: 0.900000
Total energy: -561.842355 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.842355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.033736 (E_RNA)
where:
Base-Base interactions energy: -398.189
where: short stacking energy: -151.347
Base-Backbone interact. energy: -0.015
local terms energy: -163.829841
where:
bonds (distance) C4'-P energy: -27.329
bonds (distance) P-C4' energy: -32.786
flat angles C4'-P-C4' energy: -32.029
flat angles P-C4'-P energy: -21.619
tors. eta vs tors. theta energy: -50.066
Dist. restrs. and SS energy: 0.191 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 36
Temperature: 0.950000
Total energy: -553.407305 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.407305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.490391 (E_RNA)
where:
Base-Base interactions energy: -398.280
where: short stacking energy: -151.638
Base-Backbone interact. energy: -0.227
local terms energy: -155.241056
where:
bonds (distance) C4'-P energy: -20.096
bonds (distance) P-C4' energy: -28.572
flat angles C4'-P-C4' energy: -32.167
flat angles P-C4'-P energy: -26.489
tors. eta vs tors. theta energy: -47.917
Dist. restrs. and SS energy: 0.083 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.258 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 36
Temperature: 1.000000
Total energy: -539.532582 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.532582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.734635 (E_RNA)
where:
Base-Base interactions energy: -376.491
where: short stacking energy: -148.390
Base-Backbone interact. energy: -0.379
local terms energy: -162.864673
where:
bonds (distance) C4'-P energy: -31.497
bonds (distance) P-C4' energy: -32.560
flat angles C4'-P-C4' energy: -30.732
flat angles P-C4'-P energy: -22.240
tors. eta vs tors. theta energy: -45.836
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: 36
Temperature: 1.050000
Total energy: -535.155774 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.155774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.233432 (E_RNA)
where:
Base-Base interactions energy: -377.871
where: short stacking energy: -146.543
Base-Backbone interact. energy: -0.042
local terms energy: -157.320556
where:
bonds (distance) C4'-P energy: -26.911
bonds (distance) P-C4' energy: -27.380
flat angles C4'-P-C4' energy: -29.512
flat angles P-C4'-P energy: -25.242
tors. eta vs tors. theta energy: -48.276
Dist. restrs. and SS energy: 0.078 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 36
Temperature: 1.100000
Total energy: -507.109242 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.109242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.444917 (E_RNA)
where:
Base-Base interactions energy: -364.756
where: short stacking energy: -136.773
Base-Backbone interact. energy: -0.374
local terms energy: -142.647366
where:
bonds (distance) C4'-P energy: -26.431
bonds (distance) P-C4' energy: -24.634
flat angles C4'-P-C4' energy: -29.975
flat angles P-C4'-P energy: -20.838
tors. eta vs tors. theta energy: -40.769
Dist. restrs. and SS energy: 0.336 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.332 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 36
Temperature: 1.150000
Total energy: -501.944627 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.944627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.080227 (E_RNA)
where:
Base-Base interactions energy: -361.670
where: short stacking energy: -137.370
Base-Backbone interact. energy: -0.324
local terms energy: -140.086429
where:
bonds (distance) C4'-P energy: -23.680
bonds (distance) P-C4' energy: -26.929
flat angles C4'-P-C4' energy: -27.652
flat angles P-C4'-P energy: -23.244
tors. eta vs tors. theta energy: -38.582
Dist. restrs. and SS energy: 0.136 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 36
Temperature: 1.200000
Total energy: -450.795616 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -450.795616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -453.515683 (E_RNA)
where:
Base-Base interactions energy: -329.263
where: short stacking energy: -119.808
Base-Backbone interact. energy: 4.264
local terms energy: -128.517561
where:
bonds (distance) C4'-P energy: -19.214
bonds (distance) P-C4' energy: -24.693
flat angles C4'-P-C4' energy: -24.473
flat angles P-C4'-P energy: -25.389
tors. eta vs tors. theta energy: -34.749
Dist. restrs. and SS energy: 2.720 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 36
Temperature: 1.250000
Total energy: -496.350882 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -496.350882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.326028 (E_RNA)
where:
Base-Base interactions energy: -359.019
where: short stacking energy: -133.911
Base-Backbone interact. energy: -0.302
local terms energy: -141.004676
where:
bonds (distance) C4'-P energy: -22.160
bonds (distance) P-C4' energy: -27.275
flat angles C4'-P-C4' energy: -32.788
flat angles P-C4'-P energy: -18.489
tors. eta vs tors. theta energy: -40.292
Dist. restrs. and SS energy: 3.975 (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: 5
=====================================
Write number: 36
Temperature: 1.300000
Total energy: -432.901234 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -432.901234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -434.870936 (E_RNA)
where:
Base-Base interactions energy: -311.379
where: short stacking energy: -117.138
Base-Backbone interact. energy: 0.988
local terms energy: -124.479141
where:
bonds (distance) C4'-P energy: -25.191
bonds (distance) P-C4' energy: -26.314
flat angles C4'-P-C4' energy: -23.621
flat angles P-C4'-P energy: -13.313
tors. eta vs tors. theta energy: -36.040
Dist. restrs. and SS energy: 1.970 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 36
Temperature: 1.350000
Total energy: -426.692874 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -426.692874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -431.965004 (E_RNA)
where:
Base-Base interactions energy: -303.580
where: short stacking energy: -113.734
Base-Backbone interact. energy: -0.473
local terms energy: -127.911660
where:
bonds (distance) C4'-P energy: -22.441
bonds (distance) P-C4' energy: -29.406
flat angles C4'-P-C4' energy: -27.662
flat angles P-C4'-P energy: -18.253
tors. eta vs tors. theta energy: -30.150
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: 8
=====================================
Write number: 37
Temperature: 0.900000
Total energy: -559.870396 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.870396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.256169 (E_RNA)
where:
Base-Base interactions energy: -397.496
where: short stacking energy: -154.153
Base-Backbone interact. energy: -0.003
local terms energy: -162.757727
where:
bonds (distance) C4'-P energy: -27.198
bonds (distance) P-C4' energy: -25.941
flat angles C4'-P-C4' energy: -35.607
flat angles P-C4'-P energy: -25.360
tors. eta vs tors. theta energy: -48.652
Dist. restrs. and SS energy: 0.386 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 37
Temperature: 0.950000
Total energy: -544.959794 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.959794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.174801 (E_RNA)
where:
Base-Base interactions energy: -385.935
where: short stacking energy: -149.454
Base-Backbone interact. energy: -0.073
local terms energy: -159.166242
where:
bonds (distance) C4'-P energy: -26.951
bonds (distance) P-C4' energy: -31.384
flat angles C4'-P-C4' energy: -30.823
flat angles P-C4'-P energy: -20.889
tors. eta vs tors. theta energy: -49.120
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: 6
=====================================
Write number: 37
Temperature: 1.000000
Total energy: -536.933538 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.933538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.202402 (E_RNA)
where:
Base-Base interactions energy: -382.192
where: short stacking energy: -147.990
Base-Backbone interact. energy: 0.392
local terms energy: -156.903751
where:
bonds (distance) C4'-P energy: -30.059
bonds (distance) P-C4' energy: -25.324
flat angles C4'-P-C4' energy: -34.675
flat angles P-C4'-P energy: -22.274
tors. eta vs tors. theta energy: -44.572
Dist. restrs. and SS energy: 0.269 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.502 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 37
Temperature: 1.050000
Total energy: -535.155337 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.155337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.323764 (E_RNA)
where:
Base-Base interactions energy: -386.152
where: short stacking energy: -149.820
Base-Backbone interact. energy: -0.006
local terms energy: -149.165248
where:
bonds (distance) C4'-P energy: -26.703
bonds (distance) P-C4' energy: -27.932
flat angles C4'-P-C4' energy: -23.954
flat angles P-C4'-P energy: -25.930
tors. eta vs tors. theta energy: -44.646
Dist. restrs. and SS energy: 0.168 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 37
Temperature: 1.100000
Total energy: -504.350169 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.350169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.864879 (E_RNA)
where:
Base-Base interactions energy: -356.486
where: short stacking energy: -132.134
Base-Backbone interact. energy: -0.200
local terms energy: -148.179810
where:
bonds (distance) C4'-P energy: -29.468
bonds (distance) P-C4' energy: -29.588
flat angles C4'-P-C4' energy: -30.516
flat angles P-C4'-P energy: -17.837
tors. eta vs tors. theta energy: -40.771
Dist. restrs. and SS energy: 0.515 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 37
Temperature: 1.150000
Total energy: -507.158009 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.158009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.390354 (E_RNA)
where:
Base-Base interactions energy: -365.712
where: short stacking energy: -143.823
Base-Backbone interact. energy: -0.744
local terms energy: -140.934073
where:
bonds (distance) C4'-P energy: -24.796
bonds (distance) P-C4' energy: -28.035
flat angles C4'-P-C4' energy: -24.928
flat angles P-C4'-P energy: -19.481
tors. eta vs tors. theta energy: -43.693
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: 7, replica: 4
=====================================
Write number: 37
Temperature: 1.200000
Total energy: -441.467798 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -441.467798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -443.523071 (E_RNA)
where:
Base-Base interactions energy: -327.654
where: short stacking energy: -126.161
Base-Backbone interact. energy: -0.290
local terms energy: -115.579319
where:
bonds (distance) C4'-P energy: -24.769
bonds (distance) P-C4' energy: -17.897
flat angles C4'-P-C4' energy: -23.369
flat angles P-C4'-P energy: -13.854
tors. eta vs tors. theta energy: -35.690
Dist. restrs. and SS energy: 2.055 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 37
Temperature: 1.250000
Total energy: -492.603589 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -492.603589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -492.746701 (E_RNA)
where:
Base-Base interactions energy: -364.416
where: short stacking energy: -137.396
Base-Backbone interact. energy: -0.296
local terms energy: -128.034847
where:
bonds (distance) C4'-P energy: -21.139
bonds (distance) P-C4' energy: -27.424
flat angles C4'-P-C4' energy: -23.474
flat angles P-C4'-P energy: -13.816
tors. eta vs tors. theta energy: -42.181
Dist. restrs. and SS energy: 0.143 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 37
Temperature: 1.300000
Total energy: -457.334652 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -457.334652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -458.620135 (E_RNA)
where:
Base-Base interactions energy: -331.084
where: short stacking energy: -116.025
Base-Backbone interact. energy: -0.235
local terms energy: -127.301400
where:
bonds (distance) C4'-P energy: -27.101
bonds (distance) P-C4' energy: -21.703
flat angles C4'-P-C4' energy: -28.326
flat angles P-C4'-P energy: -19.384
tors. eta vs tors. theta energy: -30.787
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: 10, replica: 9
=====================================
Write number: 37
Temperature: 1.350000
Total energy: -428.909637 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -428.909637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -431.753917 (E_RNA)
where:
Base-Base interactions energy: -314.284
where: short stacking energy: -123.293
Base-Backbone interact. energy: -0.531
local terms energy: -116.939181
where:
bonds (distance) C4'-P energy: -19.785
bonds (distance) P-C4' energy: -28.104
flat angles C4'-P-C4' energy: -24.031
flat angles P-C4'-P energy: -13.840
tors. eta vs tors. theta energy: -31.178
Dist. restrs. and SS energy: 2.844 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 38
Temperature: 0.900000
Total energy: -557.292352 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.292352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.552467 (E_RNA)
where:
Base-Base interactions energy: -394.117
where: short stacking energy: -158.266
Base-Backbone interact. energy: -0.222
local terms energy: -163.213456
where:
bonds (distance) C4'-P energy: -24.412
bonds (distance) P-C4' energy: -29.717
flat angles C4'-P-C4' energy: -34.719
flat angles P-C4'-P energy: -24.170
tors. eta vs tors. theta energy: -50.195
Dist. restrs. and SS energy: 0.260 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 38
Temperature: 0.950000
Total energy: -554.244365 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.244365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.465303 (E_RNA)
where:
Base-Base interactions energy: -399.804
where: short stacking energy: -159.917
Base-Backbone interact. energy: -0.012
local terms energy: -154.851115
where:
bonds (distance) C4'-P energy: -23.455
bonds (distance) P-C4' energy: -24.450
flat angles C4'-P-C4' energy: -32.015
flat angles P-C4'-P energy: -21.563
tors. eta vs tors. theta energy: -53.368
Dist. restrs. and SS energy: 0.221 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.202 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 38
Temperature: 1.000000
Total energy: -544.928623 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.928623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.077062 (E_RNA)
where:
Base-Base interactions energy: -392.005
where: short stacking energy: -150.111
Base-Backbone interact. energy: -0.002
local terms energy: -153.069590
where:
bonds (distance) C4'-P energy: -23.792
bonds (distance) P-C4' energy: -30.453
flat angles C4'-P-C4' energy: -29.674
flat angles P-C4'-P energy: -22.028
tors. eta vs tors. theta energy: -47.123
Dist. restrs. and SS energy: 0.148 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 38
Temperature: 1.050000
Total energy: -540.711915 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.711915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.170138 (E_RNA)
where:
Base-Base interactions energy: -388.130
where: short stacking energy: -149.433
Base-Backbone interact. energy: -0.077
local terms energy: -152.963287
where:
bonds (distance) C4'-P energy: -22.927
bonds (distance) P-C4' energy: -27.086
flat angles C4'-P-C4' energy: -30.509
flat angles P-C4'-P energy: -23.036
tors. eta vs tors. theta energy: -49.405
Dist. restrs. and SS energy: 0.458 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 38
Temperature: 1.100000
Total energy: -511.862650 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.862650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.075936 (E_RNA)
where:
Base-Base interactions energy: -375.424
where: short stacking energy: -147.017
Base-Backbone interact. energy: -0.288
local terms energy: -136.363862
where:
bonds (distance) C4'-P energy: -21.620
bonds (distance) P-C4' energy: -27.178
flat angles C4'-P-C4' energy: -28.131
flat angles P-C4'-P energy: -15.068
tors. eta vs tors. theta energy: -44.368
Dist. restrs. and SS energy: 0.213 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 38
Temperature: 1.150000
Total energy: -489.011728 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -489.011728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -489.125878 (E_RNA)
where:
Base-Base interactions energy: -356.846
where: short stacking energy: -136.919
Base-Backbone interact. energy: -0.458
local terms energy: -131.971413
where:
bonds (distance) C4'-P energy: -27.633
bonds (distance) P-C4' energy: -27.767
flat angles C4'-P-C4' energy: -28.585
flat angles P-C4'-P energy: -11.966
tors. eta vs tors. theta energy: -36.021
Dist. restrs. and SS energy: 0.114 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.149 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 38
Temperature: 1.200000
Total energy: -480.063921 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -480.063921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -480.399954 (E_RNA)
where:
Base-Base interactions energy: -349.332
where: short stacking energy: -127.038
Base-Backbone interact. energy: -0.313
local terms energy: -130.754504
where:
bonds (distance) C4'-P energy: -24.185
bonds (distance) P-C4' energy: -22.156
flat angles C4'-P-C4' energy: -26.475
flat angles P-C4'-P energy: -20.103
tors. eta vs tors. theta energy: -37.836
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: 4
=====================================
Write number: 38
Temperature: 1.250000
Total energy: -447.634842 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -447.634842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -451.775272 (E_RNA)
where:
Base-Base interactions energy: -318.055
where: short stacking energy: -122.924
Base-Backbone interact. energy: 1.034
local terms energy: -134.754543
where:
bonds (distance) C4'-P energy: -26.883
bonds (distance) P-C4' energy: -27.125
flat angles C4'-P-C4' energy: -27.148
flat angles P-C4'-P energy: -22.487
tors. eta vs tors. theta energy: -31.112
Dist. restrs. and SS energy: 4.140 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 38
Temperature: 1.300000
Total energy: -442.228684 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -442.228684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -442.782060 (E_RNA)
where:
Base-Base interactions energy: -325.703
where: short stacking energy: -113.919
Base-Backbone interact. energy: 6.589
local terms energy: -123.668354
where:
bonds (distance) C4'-P energy: -15.932
bonds (distance) P-C4' energy: -32.133
flat angles C4'-P-C4' energy: -25.002
flat angles P-C4'-P energy: -17.067
tors. eta vs tors. theta energy: -33.533
Dist. restrs. and SS energy: 0.553 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 38
Temperature: 1.350000
Total energy: -404.060751 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -404.060751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -405.279143 (E_RNA)
where:
Base-Base interactions energy: -289.708
where: short stacking energy: -110.585
Base-Backbone interact. energy: -0.046
local terms energy: -115.525362
where:
bonds (distance) C4'-P energy: -19.644
bonds (distance) P-C4' energy: -25.134
flat angles C4'-P-C4' energy: -25.090
flat angles P-C4'-P energy: -15.222
tors. eta vs tors. theta energy: -30.435
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: 8
=====================================
Write number: 39
Temperature: 0.900000
Total energy: -574.081284 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -574.081284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -574.267073 (E_RNA)
where:
Base-Base interactions energy: -409.735
where: short stacking energy: -167.458
Base-Backbone interact. energy: -0.001
local terms energy: -164.531263
where:
bonds (distance) C4'-P energy: -26.275
bonds (distance) P-C4' energy: -25.123
flat angles C4'-P-C4' energy: -34.933
flat angles P-C4'-P energy: -26.475
tors. eta vs tors. theta energy: -51.725
Dist. restrs. and SS energy: 0.186 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 39
Temperature: 0.950000
Total energy: -555.850709 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.850709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.342636 (E_RNA)
where:
Base-Base interactions energy: -392.015
where: short stacking energy: -153.149
Base-Backbone interact. energy: -0.001
local terms energy: -164.327121
where:
bonds (distance) C4'-P energy: -26.141
bonds (distance) P-C4' energy: -27.478
flat angles C4'-P-C4' energy: -35.059
flat angles P-C4'-P energy: -26.848
tors. eta vs tors. theta energy: -48.801
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: 1
=====================================
Write number: 39
Temperature: 1.000000
Total energy: -536.485919 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.485919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.560775 (E_RNA)
where:
Base-Base interactions energy: -381.114
where: short stacking energy: -147.597
Base-Backbone interact. energy: -0.003
local terms energy: -155.443683
where:
bonds (distance) C4'-P energy: -22.707
bonds (distance) P-C4' energy: -33.803
flat angles C4'-P-C4' energy: -28.928
flat angles P-C4'-P energy: -23.896
tors. eta vs tors. theta energy: -46.110
Dist. restrs. and SS energy: 0.075 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 39
Temperature: 1.050000
Total energy: -525.109357 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.109357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.359520 (E_RNA)
where:
Base-Base interactions energy: -378.624
where: short stacking energy: -144.578
Base-Backbone interact. energy: -0.324
local terms energy: -146.411489
where:
bonds (distance) C4'-P energy: -23.986
bonds (distance) P-C4' energy: -34.427
flat angles C4'-P-C4' energy: -23.897
flat angles P-C4'-P energy: -20.990
tors. eta vs tors. theta energy: -43.112
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: 6
=====================================
Write number: 39
Temperature: 1.100000
Total energy: -536.566756 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.566756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.129823 (E_RNA)
where:
Base-Base interactions energy: -377.918
where: short stacking energy: -150.928
Base-Backbone interact. energy: -0.581
local terms energy: -159.248208
where:
bonds (distance) C4'-P energy: -20.012
bonds (distance) P-C4' energy: -31.239
flat angles C4'-P-C4' energy: -30.956
flat angles P-C4'-P energy: -26.595
tors. eta vs tors. theta energy: -50.445
Dist. restrs. and SS energy: 0.563 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.617 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 39
Temperature: 1.150000
Total energy: -516.490982 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.490982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.196986 (E_RNA)
where:
Base-Base interactions energy: -379.447
where: short stacking energy: -153.011
Base-Backbone interact. energy: -0.276
local terms energy: -137.942842
where:
bonds (distance) C4'-P energy: -24.064
bonds (distance) P-C4' energy: -22.865
flat angles C4'-P-C4' energy: -30.247
flat angles P-C4'-P energy: -20.132
tors. eta vs tors. theta energy: -40.634
Dist. restrs. and SS energy: 0.706 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.469 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 39
Temperature: 1.200000
Total energy: -492.879083 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -492.879083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -493.022822 (E_RNA)
where:
Base-Base interactions energy: -359.986
where: short stacking energy: -136.699
Base-Backbone interact. energy: -0.585
local terms energy: -132.703777
where:
bonds (distance) C4'-P energy: -21.481
bonds (distance) P-C4' energy: -27.620
flat angles C4'-P-C4' energy: -22.823
flat angles P-C4'-P energy: -19.398
tors. eta vs tors. theta energy: -41.382
Dist. restrs. and SS energy: 0.144 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.252 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 39
Temperature: 1.250000
Total energy: -422.594459 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -422.594459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -425.510567 (E_RNA)
where:
Base-Base interactions energy: -311.155
where: short stacking energy: -120.534
Base-Backbone interact. energy: -1.250
local terms energy: -113.105017
where:
bonds (distance) C4'-P energy: -18.474
bonds (distance) P-C4' energy: -27.893
flat angles C4'-P-C4' energy: -20.653
flat angles P-C4'-P energy: -17.864
tors. eta vs tors. theta energy: -28.222
Dist. restrs. and SS energy: 2.916 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 39
Temperature: 1.300000
Total energy: -439.863826 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -439.863826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -440.691615 (E_RNA)
where:
Base-Base interactions energy: -312.702
where: short stacking energy: -115.683
Base-Backbone interact. energy: -0.846
local terms energy: -127.143189
where:
bonds (distance) C4'-P energy: -23.654
bonds (distance) P-C4' energy: -21.298
flat angles C4'-P-C4' energy: -30.552
flat angles P-C4'-P energy: -17.835
tors. eta vs tors. theta energy: -33.804
Dist. restrs. and SS energy: 0.828 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 39
Temperature: 1.350000
Total energy: -407.012884 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -407.012884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -410.216292 (E_RNA)
where:
Base-Base interactions energy: -296.276
where: short stacking energy: -113.664
Base-Backbone interact. energy: -0.975
local terms energy: -112.965412
where:
bonds (distance) C4'-P energy: -21.506
bonds (distance) P-C4' energy: -27.862
flat angles C4'-P-C4' energy: -23.428
flat angles P-C4'-P energy: -13.986
tors. eta vs tors. theta energy: -26.184
Dist. restrs. and SS energy: 3.203 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 40
Temperature: 0.900000
Total energy: -553.207726 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.207726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.390755 (E_RNA)
where:
Base-Base interactions energy: -402.346
where: short stacking energy: -159.775
Base-Backbone interact. energy: -0.005
local terms energy: -151.039299
where:
bonds (distance) C4'-P energy: -16.997
bonds (distance) P-C4' energy: -31.678
flat angles C4'-P-C4' energy: -33.715
flat angles P-C4'-P energy: -21.232
tors. eta vs tors. theta energy: -47.417
Dist. restrs. and SS energy: 0.183 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 40
Temperature: 0.950000
Total energy: -555.387496 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.387496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.634880 (E_RNA)
where:
Base-Base interactions energy: -395.452
where: short stacking energy: -162.434
Base-Backbone interact. energy: -0.127
local terms energy: -160.056517
where:
bonds (distance) C4'-P energy: -29.811
bonds (distance) P-C4' energy: -27.790
flat angles C4'-P-C4' energy: -31.020
flat angles P-C4'-P energy: -22.415
tors. eta vs tors. theta energy: -49.021
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: 7
=====================================
Write number: 40
Temperature: 1.000000
Total energy: -526.339464 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.339464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.722116 (E_RNA)
where:
Base-Base interactions energy: -383.582
where: short stacking energy: -147.295
Base-Backbone interact. energy: -0.708
local terms energy: -142.432014
where:
bonds (distance) C4'-P energy: -27.988
bonds (distance) P-C4' energy: -25.394
flat angles C4'-P-C4' energy: -25.885
flat angles P-C4'-P energy: -20.588
tors. eta vs tors. theta energy: -42.578
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: 1
=====================================
Write number: 40
Temperature: 1.050000
Total energy: -544.270879 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.270879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.582863 (E_RNA)
where:
Base-Base interactions energy: -392.856
where: short stacking energy: -159.834
Base-Backbone interact. energy: -0.003
local terms energy: -151.723861
where:
bonds (distance) C4'-P energy: -24.300
bonds (distance) P-C4' energy: -22.911
flat angles C4'-P-C4' energy: -32.113
flat angles P-C4'-P energy: -22.105
tors. eta vs tors. theta energy: -50.295
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: 5, replica: 6
=====================================
Write number: 40
Temperature: 1.100000
Total energy: -540.614375 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.614375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.132449 (E_RNA)
where:
Base-Base interactions energy: -388.525
where: short stacking energy: -155.407
Base-Backbone interact. energy: -0.009
local terms energy: -152.789890
where:
bonds (distance) C4'-P energy: -28.089
bonds (distance) P-C4' energy: -26.002
flat angles C4'-P-C4' energy: -32.717
flat angles P-C4'-P energy: -19.102
tors. eta vs tors. theta energy: -46.880
Dist. restrs. and SS energy: 0.518 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.191 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 40
Temperature: 1.150000
Total energy: -494.195964 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -494.195964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -494.887219 (E_RNA)
where:
Base-Base interactions energy: -354.936
where: short stacking energy: -131.092
Base-Backbone interact. energy: -0.033
local terms energy: -139.918093
where:
bonds (distance) C4'-P energy: -23.583
bonds (distance) P-C4' energy: -27.150
flat angles C4'-P-C4' energy: -28.936
flat angles P-C4'-P energy: -23.640
tors. eta vs tors. theta energy: -36.609
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: 3
=====================================
Write number: 40
Temperature: 1.200000
Total energy: -470.124231 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -470.124231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -470.547028 (E_RNA)
where:
Base-Base interactions energy: -339.878
where: short stacking energy: -126.330
Base-Backbone interact. energy: -0.017
local terms energy: -130.724768
where:
bonds (distance) C4'-P energy: -24.551
bonds (distance) P-C4' energy: -23.408
flat angles C4'-P-C4' energy: -27.031
flat angles P-C4'-P energy: -20.053
tors. eta vs tors. theta energy: -35.683
Dist. restrs. and SS energy: 0.423 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.073 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 40
Temperature: 1.250000
Total energy: -409.806248 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -409.806248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -412.171845 (E_RNA)
where:
Base-Base interactions energy: -294.137
where: short stacking energy: -105.798
Base-Backbone interact. energy: -1.438
local terms energy: -116.597158
where:
bonds (distance) C4'-P energy: -23.506
bonds (distance) P-C4' energy: -18.282
flat angles C4'-P-C4' energy: -21.697
flat angles P-C4'-P energy: -20.357
tors. eta vs tors. theta energy: -32.755
Dist. restrs. and SS energy: 2.366 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 40
Temperature: 1.300000
Total energy: -430.217508 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -430.217508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -436.142556 (E_RNA)
where:
Base-Base interactions energy: -307.747
where: short stacking energy: -115.023
Base-Backbone interact. energy: 1.962
local terms energy: -130.356748
where:
bonds (distance) C4'-P energy: -24.296
bonds (distance) P-C4' energy: -29.497
flat angles C4'-P-C4' energy: -19.458
flat angles P-C4'-P energy: -21.921
tors. eta vs tors. theta energy: -35.185
Dist. restrs. and SS energy: 5.925 (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: 9
=====================================
Write number: 40
Temperature: 1.350000
Total energy: -417.085683 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -417.085683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -420.104986 (E_RNA)
where:
Base-Base interactions energy: -302.508
where: short stacking energy: -111.373
Base-Backbone interact. energy: -0.019
local terms energy: -117.578781
where:
bonds (distance) C4'-P energy: -20.556
bonds (distance) P-C4' energy: -20.315
flat angles C4'-P-C4' energy: -24.222
flat angles P-C4'-P energy: -20.192
tors. eta vs tors. theta energy: -32.295
Dist. restrs. and SS energy: 3.019 (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: 10
=====================================
Write number: 41
Temperature: 0.900000
Total energy: -551.103204 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.103204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.274410 (E_RNA)
where:
Base-Base interactions energy: -402.712
where: short stacking energy: -160.838
Base-Backbone interact. energy: -0.018
local terms energy: -148.543760
where:
bonds (distance) C4'-P energy: -26.199
bonds (distance) P-C4' energy: -22.852
flat angles C4'-P-C4' energy: -29.996
flat angles P-C4'-P energy: -23.145
tors. eta vs tors. theta energy: -46.352
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: 7
=====================================
Write number: 41
Temperature: 0.950000
Total energy: -531.498592 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.498592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.735441 (E_RNA)
where:
Base-Base interactions energy: -379.417
where: short stacking energy: -145.495
Base-Backbone interact. energy: -0.033
local terms energy: -152.523390
where:
bonds (distance) C4'-P energy: -27.244
bonds (distance) P-C4' energy: -29.438
flat angles C4'-P-C4' energy: -29.805
flat angles P-C4'-P energy: -24.352
tors. eta vs tors. theta energy: -41.685
Dist. restrs. and SS energy: 0.237 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.238 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 41
Temperature: 1.000000
Total energy: -552.276743 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.276743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.424503 (E_RNA)
where:
Base-Base interactions energy: -394.814
where: short stacking energy: -158.101
Base-Backbone interact. energy: -0.157
local terms energy: -157.452669
where:
bonds (distance) C4'-P energy: -30.872
bonds (distance) P-C4' energy: -28.052
flat angles C4'-P-C4' energy: -28.959
flat angles P-C4'-P energy: -20.924
tors. eta vs tors. theta energy: -48.645
Dist. restrs. and SS energy: 0.148 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 41
Temperature: 1.050000
Total energy: -541.809653 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.809653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.950636 (E_RNA)
where:
Base-Base interactions energy: -382.883
where: short stacking energy: -150.695
Base-Backbone interact. energy: -0.011
local terms energy: -159.056609
where:
bonds (distance) C4'-P energy: -28.263
bonds (distance) P-C4' energy: -29.665
flat angles C4'-P-C4' energy: -28.934
flat angles P-C4'-P energy: -22.940
tors. eta vs tors. theta energy: -49.255
Dist. restrs. and SS energy: 0.141 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 41
Temperature: 1.100000
Total energy: -530.296116 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.296116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.147132 (E_RNA)
where:
Base-Base interactions energy: -385.245
where: short stacking energy: -151.262
Base-Backbone interact. energy: -0.003
local terms energy: -147.702428
where:
bonds (distance) C4'-P energy: -23.969
bonds (distance) P-C4' energy: -27.568
flat angles C4'-P-C4' energy: -26.465
flat angles P-C4'-P energy: -24.829
tors. eta vs tors. theta energy: -44.871
Dist. restrs. and SS energy: 0.851 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.803 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 41
Temperature: 1.150000
Total energy: -505.381676 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.381676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.978810 (E_RNA)
where:
Base-Base interactions energy: -364.645
where: short stacking energy: -145.282
Base-Backbone interact. energy: -0.419
local terms energy: -140.914836
where:
bonds (distance) C4'-P energy: -24.662
bonds (distance) P-C4' energy: -26.713
flat angles C4'-P-C4' energy: -27.075
flat angles P-C4'-P energy: -22.664
tors. eta vs tors. theta energy: -39.800
Dist. restrs. and SS energy: 0.597 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 41
Temperature: 1.200000
Total energy: -490.524834 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -490.524834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -491.019616 (E_RNA)
where:
Base-Base interactions energy: -353.317
where: short stacking energy: -130.431
Base-Backbone interact. energy: -0.411
local terms energy: -137.291644
where:
bonds (distance) C4'-P energy: -25.141
bonds (distance) P-C4' energy: -26.814
flat angles C4'-P-C4' energy: -31.506
flat angles P-C4'-P energy: -17.747
tors. eta vs tors. theta energy: -36.085
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: 4
=====================================
Write number: 41
Temperature: 1.250000
Total energy: -449.370987 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -449.370987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -450.820031 (E_RNA)
where:
Base-Base interactions energy: -322.401
where: short stacking energy: -123.626
Base-Backbone interact. energy: -0.643
local terms energy: -127.775948
where:
bonds (distance) C4'-P energy: -16.742
bonds (distance) P-C4' energy: -28.282
flat angles C4'-P-C4' energy: -32.864
flat angles P-C4'-P energy: -14.107
tors. eta vs tors. theta energy: -35.781
Dist. restrs. and SS energy: 1.449 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 41
Temperature: 1.300000
Total energy: -431.748204 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -431.748204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -437.499105 (E_RNA)
where:
Base-Base interactions energy: -303.122
where: short stacking energy: -112.731
Base-Backbone interact. energy: 1.826
local terms energy: -136.203456
where:
bonds (distance) C4'-P energy: -24.720
bonds (distance) P-C4' energy: -29.045
flat angles C4'-P-C4' energy: -29.857
flat angles P-C4'-P energy: -20.647
tors. eta vs tors. theta energy: -31.934
Dist. restrs. and SS energy: 5.751 (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: 9
=====================================
Write number: 41
Temperature: 1.350000
Total energy: -424.299524 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -424.299524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -427.183799 (E_RNA)
where:
Base-Base interactions energy: -311.990
where: short stacking energy: -113.476
Base-Backbone interact. energy: -0.358
local terms energy: -114.836304
where:
bonds (distance) C4'-P energy: -21.162
bonds (distance) P-C4' energy: -18.578
flat angles C4'-P-C4' energy: -24.416
flat angles P-C4'-P energy: -18.647
tors. eta vs tors. theta energy: -32.034
Dist. restrs. and SS energy: 2.884 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 42
Temperature: 0.900000
Total energy: -558.650081 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.650081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.985501 (E_RNA)
where:
Base-Base interactions energy: -395.193
where: short stacking energy: -160.452
Base-Backbone interact. energy: -0.107
local terms energy: -163.685324
where:
bonds (distance) C4'-P energy: -23.576
bonds (distance) P-C4' energy: -29.514
flat angles C4'-P-C4' energy: -34.289
flat angles P-C4'-P energy: -26.369
tors. eta vs tors. theta energy: -49.937
Dist. restrs. and SS energy: 0.335 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 42
Temperature: 0.950000
Total energy: -533.465717 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.465717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.874938 (E_RNA)
where:
Base-Base interactions energy: -379.323
where: short stacking energy: -155.260
Base-Backbone interact. energy: 0.301
local terms energy: -154.938534
where:
bonds (distance) C4'-P energy: -30.041
bonds (distance) P-C4' energy: -26.663
flat angles C4'-P-C4' energy: -32.333
flat angles P-C4'-P energy: -21.696
tors. eta vs tors. theta energy: -44.206
Dist. restrs. and SS energy: 0.409 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.086 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 42
Temperature: 1.000000
Total energy: -540.388729 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.388729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.449424 (E_RNA)
where:
Base-Base interactions energy: -384.912
where: short stacking energy: -151.810
Base-Backbone interact. energy: -0.087
local terms energy: -156.222808
where:
bonds (distance) C4'-P energy: -25.494
bonds (distance) P-C4' energy: -26.006
flat angles C4'-P-C4' energy: -32.670
flat angles P-C4'-P energy: -24.841
tors. eta vs tors. theta energy: -47.212
Dist. restrs. and SS energy: 0.061 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.773 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 42
Temperature: 1.050000
Total energy: -526.824608 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.824608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.152070 (E_RNA)
where:
Base-Base interactions energy: -374.792
where: short stacking energy: -147.051
Base-Backbone interact. energy: -0.004
local terms energy: -152.355492
where:
bonds (distance) C4'-P energy: -25.929
bonds (distance) P-C4' energy: -28.765
flat angles C4'-P-C4' energy: -30.123
flat angles P-C4'-P energy: -23.931
tors. eta vs tors. theta energy: -43.607
Dist. restrs. and SS energy: 0.327 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 42
Temperature: 1.100000
Total energy: -517.707031 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.707031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.383771 (E_RNA)
where:
Base-Base interactions energy: -375.392
where: short stacking energy: -146.717
Base-Backbone interact. energy: -0.579
local terms energy: -142.412812
where:
bonds (distance) C4'-P energy: -23.151
bonds (distance) P-C4' energy: -26.407
flat angles C4'-P-C4' energy: -31.815
flat angles P-C4'-P energy: -19.140
tors. eta vs tors. theta energy: -41.899
Dist. restrs. and SS energy: 0.677 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 42
Temperature: 1.150000
Total energy: -522.273174 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.273174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.632918 (E_RNA)
where:
Base-Base interactions energy: -374.800
where: short stacking energy: -144.771
Base-Backbone interact. energy: -0.008
local terms energy: -147.825168
where:
bonds (distance) C4'-P energy: -24.843
bonds (distance) P-C4' energy: -29.154
flat angles C4'-P-C4' energy: -32.000
flat angles P-C4'-P energy: -16.500
tors. eta vs tors. theta energy: -45.328
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: 3
=====================================
Write number: 42
Temperature: 1.200000
Total energy: -499.312845 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.312845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.410900 (E_RNA)
where:
Base-Base interactions energy: -371.760
where: short stacking energy: -135.521
Base-Backbone interact. energy: -0.265
local terms energy: -127.385525
where:
bonds (distance) C4'-P energy: -21.235
bonds (distance) P-C4' energy: -19.716
flat angles C4'-P-C4' energy: -24.620
flat angles P-C4'-P energy: -21.213
tors. eta vs tors. theta energy: -40.600
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: 4
=====================================
Write number: 42
Temperature: 1.250000
Total energy: -456.816396 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -456.816396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -457.906690 (E_RNA)
where:
Base-Base interactions energy: -334.617
where: short stacking energy: -120.724
Base-Backbone interact. energy: -0.463
local terms energy: -122.826232
where:
bonds (distance) C4'-P energy: -19.524
bonds (distance) P-C4' energy: -22.528
flat angles C4'-P-C4' energy: -27.846
flat angles P-C4'-P energy: -19.898
tors. eta vs tors. theta energy: -33.031
Dist. restrs. and SS energy: 1.090 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 42
Temperature: 1.300000
Total energy: -415.454259 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -415.454259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -422.446091 (E_RNA)
where:
Base-Base interactions energy: -304.788
where: short stacking energy: -112.199
Base-Backbone interact. energy: 1.147
local terms energy: -118.805475
where:
bonds (distance) C4'-P energy: -17.222
bonds (distance) P-C4' energy: -22.376
flat angles C4'-P-C4' energy: -26.917
flat angles P-C4'-P energy: -15.147
tors. eta vs tors. theta energy: -37.144
Dist. restrs. and SS energy: 6.992 (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: 9
=====================================
Write number: 42
Temperature: 1.350000
Total energy: -408.124179 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -408.124179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -410.263360 (E_RNA)
where:
Base-Base interactions energy: -301.626
where: short stacking energy: -108.779
Base-Backbone interact. energy: 4.628
local terms energy: -113.266079
where:
bonds (distance) C4'-P energy: -7.422
bonds (distance) P-C4' energy: -28.358
flat angles C4'-P-C4' energy: -22.788
flat angles P-C4'-P energy: -22.277
tors. eta vs tors. theta energy: -32.421
Dist. restrs. and SS energy: 2.139 (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: 43
Temperature: 0.900000
Total energy: -559.840717 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.840717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.039754 (E_RNA)
where:
Base-Base interactions energy: -398.983
where: short stacking energy: -160.903
Base-Backbone interact. energy: -0.280
local terms energy: -160.776572
where:
bonds (distance) C4'-P energy: -27.712
bonds (distance) P-C4' energy: -29.954
flat angles C4'-P-C4' energy: -33.351
flat angles P-C4'-P energy: -21.999
tors. eta vs tors. theta energy: -47.761
Dist. restrs. and SS energy: 0.199 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 43
Temperature: 0.950000
Total energy: -548.676519 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.676519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.972970 (E_RNA)
where:
Base-Base interactions energy: -389.787
where: short stacking energy: -154.108
Base-Backbone interact. energy: -0.004
local terms energy: -161.551824
where:
bonds (distance) C4'-P energy: -31.005
bonds (distance) P-C4' energy: -31.634
flat angles C4'-P-C4' energy: -27.679
flat angles P-C4'-P energy: -22.655
tors. eta vs tors. theta energy: -48.579
Dist. restrs. and SS energy: 0.296 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.370 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 43
Temperature: 1.000000
Total energy: -528.396501 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.396501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.181070 (E_RNA)
where:
Base-Base interactions energy: -377.933
where: short stacking energy: -146.226
Base-Backbone interact. energy: -0.298
local terms energy: -151.026634
where:
bonds (distance) C4'-P energy: -26.182
bonds (distance) P-C4' energy: -26.079
flat angles C4'-P-C4' energy: -29.231
flat angles P-C4'-P energy: -24.355
tors. eta vs tors. theta energy: -45.180
Dist. restrs. and SS energy: 0.785 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.076 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 43
Temperature: 1.050000
Total energy: -529.598062 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.598062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.746877 (E_RNA)
where:
Base-Base interactions energy: -379.275
where: short stacking energy: -150.380
Base-Backbone interact. energy: -0.000
local terms energy: -150.471183
where:
bonds (distance) C4'-P energy: -21.981
bonds (distance) P-C4' energy: -22.857
flat angles C4'-P-C4' energy: -33.335
flat angles P-C4'-P energy: -24.145
tors. eta vs tors. theta energy: -48.153
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: 5, replica: 2
=====================================
Write number: 43
Temperature: 1.100000
Total energy: -515.133976 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.133976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.575771 (E_RNA)
where:
Base-Base interactions energy: -378.149
where: short stacking energy: -148.017
Base-Backbone interact. energy: -0.065
local terms energy: -137.362020
where:
bonds (distance) C4'-P energy: -17.652
bonds (distance) P-C4' energy: -26.028
flat angles C4'-P-C4' energy: -32.753
flat angles P-C4'-P energy: -20.028
tors. eta vs tors. theta energy: -40.901
Dist. restrs. and SS energy: 0.442 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 43
Temperature: 1.150000
Total energy: -507.413337 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.413337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.839321 (E_RNA)
where:
Base-Base interactions energy: -367.591
where: short stacking energy: -140.575
Base-Backbone interact. energy: -0.291
local terms energy: -139.957614
where:
bonds (distance) C4'-P energy: -26.815
bonds (distance) P-C4' energy: -22.828
flat angles C4'-P-C4' energy: -29.123
flat angles P-C4'-P energy: -18.842
tors. eta vs tors. theta energy: -42.349
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: 1
=====================================
Write number: 43
Temperature: 1.200000
Total energy: -507.017032 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.017032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.437124 (E_RNA)
where:
Base-Base interactions energy: -363.332
where: short stacking energy: -135.252
Base-Backbone interact. energy: -0.236
local terms energy: -144.106496
where:
bonds (distance) C4'-P energy: -27.970
bonds (distance) P-C4' energy: -19.661
flat angles C4'-P-C4' energy: -30.282
flat angles P-C4'-P energy: -22.773
tors. eta vs tors. theta energy: -43.420
Dist. restrs. and SS energy: 0.420 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.237 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 43
Temperature: 1.250000
Total energy: -469.692256 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -469.692256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -470.155409 (E_RNA)
where:
Base-Base interactions energy: -338.629
where: short stacking energy: -126.565
Base-Backbone interact. energy: -0.163
local terms energy: -131.363147
where:
bonds (distance) C4'-P energy: -26.359
bonds (distance) P-C4' energy: -22.760
flat angles C4'-P-C4' energy: -27.255
flat angles P-C4'-P energy: -15.760
tors. eta vs tors. theta energy: -39.229
Dist. restrs. and SS energy: 0.463 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 43
Temperature: 1.300000
Total energy: -404.893893 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -404.893893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -409.111206 (E_RNA)
where:
Base-Base interactions energy: -295.910
where: short stacking energy: -104.796
Base-Backbone interact. energy: -1.419
local terms energy: -111.782742
where:
bonds (distance) C4'-P energy: -22.777
bonds (distance) P-C4' energy: -20.587
flat angles C4'-P-C4' energy: -27.940
flat angles P-C4'-P energy: -8.854
tors. eta vs tors. theta energy: -31.625
Dist. restrs. and SS energy: 4.217 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 43
Temperature: 1.350000
Total energy: -390.541260 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -390.541260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -394.152743 (E_RNA)
where:
Base-Base interactions energy: -288.619
where: short stacking energy: -106.384
Base-Backbone interact. energy: -0.146
local terms energy: -105.386951
where:
bonds (distance) C4'-P energy: -15.279
bonds (distance) P-C4' energy: -22.151
flat angles C4'-P-C4' energy: -23.997
flat angles P-C4'-P energy: -13.108
tors. eta vs tors. theta energy: -30.852
Dist. restrs. and SS energy: 3.611 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 44
Temperature: 0.900000
Total energy: -567.581786 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -567.581786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -567.724670 (E_RNA)
where:
Base-Base interactions energy: -398.353
where: short stacking energy: -159.558
Base-Backbone interact. energy: -0.239
local terms energy: -169.133074
where:
bonds (distance) C4'-P energy: -31.663
bonds (distance) P-C4' energy: -28.740
flat angles C4'-P-C4' energy: -34.262
flat angles P-C4'-P energy: -27.518
tors. eta vs tors. theta energy: -46.949
Dist. restrs. and SS energy: 0.143 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 44
Temperature: 0.950000
Total energy: -551.419543 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.419543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.629953 (E_RNA)
where:
Base-Base interactions energy: -400.854
where: short stacking energy: -149.880
Base-Backbone interact. energy: -0.013
local terms energy: -150.763351
where:
bonds (distance) C4'-P energy: -23.528
bonds (distance) P-C4' energy: -32.084
flat angles C4'-P-C4' energy: -25.746
flat angles P-C4'-P energy: -23.248
tors. eta vs tors. theta energy: -46.157
Dist. restrs. and SS energy: 0.210 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 44
Temperature: 1.000000
Total energy: -540.318200 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.318200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.528317 (E_RNA)
where:
Base-Base interactions energy: -387.541
where: short stacking energy: -149.742
Base-Backbone interact. energy: -0.010
local terms energy: -152.976693
where:
bonds (distance) C4'-P energy: -27.674
bonds (distance) P-C4' energy: -27.241
flat angles C4'-P-C4' energy: -31.090
flat angles P-C4'-P energy: -22.200
tors. eta vs tors. theta energy: -44.773
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: 7
=====================================
Write number: 44
Temperature: 1.050000
Total energy: -522.413093 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.413093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.825507 (E_RNA)
where:
Base-Base interactions energy: -382.691
where: short stacking energy: -151.466
Base-Backbone interact. energy: -0.469
local terms energy: -139.665146
where:
bonds (distance) C4'-P energy: -27.493
bonds (distance) P-C4' energy: -23.739
flat angles C4'-P-C4' energy: -24.288
flat angles P-C4'-P energy: -18.394
tors. eta vs tors. theta energy: -45.752
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: 3
=====================================
Write number: 44
Temperature: 1.100000
Total energy: -492.199997 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -492.199997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -492.615901 (E_RNA)
where:
Base-Base interactions energy: -348.384
where: short stacking energy: -127.318
Base-Backbone interact. energy: -0.494
local terms energy: -143.794572
where:
bonds (distance) C4'-P energy: -23.140
bonds (distance) P-C4' energy: -27.777
flat angles C4'-P-C4' energy: -31.366
flat angles P-C4'-P energy: -21.702
tors. eta vs tors. theta energy: -39.810
Dist. restrs. and SS energy: 0.416 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.057 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 44
Temperature: 1.150000
Total energy: -510.866493 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.866493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.320151 (E_RNA)
where:
Base-Base interactions energy: -370.612
where: short stacking energy: -142.253
Base-Backbone interact. energy: -0.592
local terms energy: -140.115692
where:
bonds (distance) C4'-P energy: -20.675
bonds (distance) P-C4' energy: -25.181
flat angles C4'-P-C4' energy: -31.921
flat angles P-C4'-P energy: -21.464
tors. eta vs tors. theta energy: -40.874
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: 4
=====================================
Write number: 44
Temperature: 1.200000
Total energy: -469.899269 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -469.899269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -470.473486 (E_RNA)
where:
Base-Base interactions energy: -332.132
where: short stacking energy: -126.695
Base-Backbone interact. energy: -0.020
local terms energy: -138.320539
where:
bonds (distance) C4'-P energy: -28.699
bonds (distance) P-C4' energy: -25.893
flat angles C4'-P-C4' energy: -28.302
flat angles P-C4'-P energy: -19.813
tors. eta vs tors. theta energy: -35.614
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: 8, replica: 1
=====================================
Write number: 44
Temperature: 1.250000
Total energy: -515.993374 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.993374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.141936 (E_RNA)
where:
Base-Base interactions energy: -371.624
where: short stacking energy: -145.412
Base-Backbone interact. energy: -0.246
local terms energy: -144.282696
where:
bonds (distance) C4'-P energy: -25.311
bonds (distance) P-C4' energy: -29.395
flat angles C4'-P-C4' energy: -27.721
flat angles P-C4'-P energy: -14.586
tors. eta vs tors. theta energy: -47.270
Dist. restrs. and SS energy: 0.149 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.011 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 44
Temperature: 1.300000
Total energy: -427.919949 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -427.919949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -429.725243 (E_RNA)
where:
Base-Base interactions energy: -318.768
where: short stacking energy: -123.710
Base-Backbone interact. energy: -0.081
local terms energy: -110.876853
where:
bonds (distance) C4'-P energy: -19.823
bonds (distance) P-C4' energy: -18.431
flat angles C4'-P-C4' energy: -19.300
flat angles P-C4'-P energy: -17.926
tors. eta vs tors. theta energy: -35.397
Dist. restrs. and SS energy: 1.805 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 44
Temperature: 1.350000
Total energy: -406.377405 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -406.377405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -407.680502 (E_RNA)
where:
Base-Base interactions energy: -299.736
where: short stacking energy: -108.097
Base-Backbone interact. energy: 1.026
local terms energy: -108.969998
where:
bonds (distance) C4'-P energy: -23.963
bonds (distance) P-C4' energy: -10.607
flat angles C4'-P-C4' energy: -27.045
flat angles P-C4'-P energy: -17.328
tors. eta vs tors. theta energy: -30.027
Dist. restrs. and SS energy: 1.303 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 45
Temperature: 0.900000
Total energy: -560.953067 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.953067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.210500 (E_RNA)
where:
Base-Base interactions energy: -394.790
where: short stacking energy: -156.167
Base-Backbone interact. energy: -0.000
local terms energy: -166.420077
where:
bonds (distance) C4'-P energy: -29.978
bonds (distance) P-C4' energy: -30.127
flat angles C4'-P-C4' energy: -31.290
flat angles P-C4'-P energy: -25.645
tors. eta vs tors. theta energy: -49.380
Dist. restrs. and SS energy: 0.257 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 45
Temperature: 0.950000
Total energy: -556.446442 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.446442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.526430 (E_RNA)
where:
Base-Base interactions energy: -400.523
where: short stacking energy: -157.269
Base-Backbone interact. energy: -0.004
local terms energy: -155.999240
where:
bonds (distance) C4'-P energy: -25.499
bonds (distance) P-C4' energy: -27.321
flat angles C4'-P-C4' energy: -31.587
flat angles P-C4'-P energy: -23.263
tors. eta vs tors. theta energy: -48.330
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: 3, replica: 8
=====================================
Write number: 45
Temperature: 1.000000
Total energy: -547.813607 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.813607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.041276 (E_RNA)
where:
Base-Base interactions energy: -383.568
where: short stacking energy: -146.417
Base-Backbone interact. energy: -0.002
local terms energy: -164.471235
where:
bonds (distance) C4'-P energy: -32.512
bonds (distance) P-C4' energy: -27.618
flat angles C4'-P-C4' energy: -31.941
flat angles P-C4'-P energy: -24.710
tors. eta vs tors. theta energy: -47.691
Dist. restrs. and SS energy: 0.228 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 45
Temperature: 1.050000
Total energy: -511.568742 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.568742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.818867 (E_RNA)
where:
Base-Base interactions energy: -369.628
where: short stacking energy: -137.929
Base-Backbone interact. energy: -0.433
local terms energy: -141.982405
where:
bonds (distance) C4'-P energy: -24.401
bonds (distance) P-C4' energy: -30.008
flat angles C4'-P-C4' energy: -28.309
flat angles P-C4'-P energy: -20.944
tors. eta vs tors. theta energy: -38.320
Dist. restrs. and SS energy: 0.250 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.224 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 45
Temperature: 1.100000
Total energy: -478.031308 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -478.031308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -478.359216 (E_RNA)
where:
Base-Base interactions energy: -358.293
where: short stacking energy: -134.747
Base-Backbone interact. energy: -0.123
local terms energy: -119.942922
where:
bonds (distance) C4'-P energy: -22.924
bonds (distance) P-C4' energy: -22.002
flat angles C4'-P-C4' energy: -21.406
flat angles P-C4'-P energy: -17.362
tors. eta vs tors. theta energy: -36.250
Dist. restrs. and SS energy: 0.328 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 45
Temperature: 1.150000
Total energy: -502.916610 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.916610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.416978 (E_RNA)
where:
Base-Base interactions energy: -357.485
where: short stacking energy: -137.395
Base-Backbone interact. energy: -0.004
local terms energy: -145.928555
where:
bonds (distance) C4'-P energy: -25.854
bonds (distance) P-C4' energy: -28.190
flat angles C4'-P-C4' energy: -31.389
flat angles P-C4'-P energy: -20.320
tors. eta vs tors. theta energy: -40.176
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: 4
=====================================
Write number: 45
Temperature: 1.200000
Total energy: -448.354910 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -448.354910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -454.526569 (E_RNA)
where:
Base-Base interactions energy: -321.031
where: short stacking energy: -124.099
Base-Backbone interact. energy: -1.315
local terms energy: -132.180458
where:
bonds (distance) C4'-P energy: -20.953
bonds (distance) P-C4' energy: -29.100
flat angles C4'-P-C4' energy: -27.990
flat angles P-C4'-P energy: -12.884
tors. eta vs tors. theta energy: -41.254
Dist. restrs. and SS energy: 6.172 (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: 1
=====================================
Write number: 45
Temperature: 1.250000
Total energy: -497.073900 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -497.073900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -497.966200 (E_RNA)
where:
Base-Base interactions energy: -363.922
where: short stacking energy: -144.873
Base-Backbone interact. energy: 3.316
local terms energy: -137.535547
where:
bonds (distance) C4'-P energy: -22.041
bonds (distance) P-C4' energy: -23.071
flat angles C4'-P-C4' energy: -27.197
flat angles P-C4'-P energy: -21.187
tors. eta vs tors. theta energy: -44.040
Dist. restrs. and SS energy: 0.892 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.176 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 45
Temperature: 1.300000
Total energy: -440.242534 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -440.242534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -442.052296 (E_RNA)
where:
Base-Base interactions energy: -328.497
where: short stacking energy: -123.682
Base-Backbone interact. energy: -0.149
local terms energy: -113.406426
where:
bonds (distance) C4'-P energy: -21.590
bonds (distance) P-C4' energy: -16.360
flat angles C4'-P-C4' energy: -25.098
flat angles P-C4'-P energy: -18.931
tors. eta vs tors. theta energy: -31.427
Dist. restrs. and SS energy: 1.810 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 45
Temperature: 1.350000
Total energy: -417.680228 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -417.680228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -418.515689 (E_RNA)
where:
Base-Base interactions energy: -299.212
where: short stacking energy: -107.523
Base-Backbone interact. energy: -0.140
local terms energy: -119.163633
where:
bonds (distance) C4'-P energy: -19.477
bonds (distance) P-C4' energy: -21.173
flat angles C4'-P-C4' energy: -24.781
flat angles P-C4'-P energy: -21.712
tors. eta vs tors. theta energy: -32.022
Dist. restrs. and SS energy: 0.835 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 46
Temperature: 0.900000
Total energy: -562.838723 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.838723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.109742 (E_RNA)
where:
Base-Base interactions energy: -395.433
where: short stacking energy: -160.146
Base-Backbone interact. energy: -0.044
local terms energy: -167.633183
where:
bonds (distance) C4'-P energy: -26.359
bonds (distance) P-C4' energy: -33.732
flat angles C4'-P-C4' energy: -35.173
flat angles P-C4'-P energy: -24.119
tors. eta vs tors. theta energy: -48.250
Dist. restrs. and SS energy: 0.271 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 46
Temperature: 0.950000
Total energy: -559.278101 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.278101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.641626 (E_RNA)
where:
Base-Base interactions energy: -398.339
where: short stacking energy: -159.671
Base-Backbone interact. energy: -0.123
local terms energy: -161.180038
where:
bonds (distance) C4'-P energy: -26.781
bonds (distance) P-C4' energy: -27.228
flat angles C4'-P-C4' energy: -30.609
flat angles P-C4'-P energy: -27.638
tors. eta vs tors. theta energy: -48.924
Dist. restrs. and SS energy: 0.364 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 46
Temperature: 1.000000
Total energy: -539.657687 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.657687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.765213 (E_RNA)
where:
Base-Base interactions energy: -381.020
where: short stacking energy: -146.099
Base-Backbone interact. energy: -0.280
local terms energy: -158.465740
where:
bonds (distance) C4'-P energy: -25.730
bonds (distance) P-C4' energy: -31.758
flat angles C4'-P-C4' energy: -33.367
flat angles P-C4'-P energy: -21.785
tors. eta vs tors. theta energy: -45.827
Dist. restrs. and SS energy: 0.108 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 46
Temperature: 1.050000
Total energy: -524.081122 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.081122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.167794 (E_RNA)
where:
Base-Base interactions energy: -383.104
where: short stacking energy: -146.491
Base-Backbone interact. energy: -0.477
local terms energy: -141.584612
where:
bonds (distance) C4'-P energy: -23.892
bonds (distance) P-C4' energy: -26.612
flat angles C4'-P-C4' energy: -23.493
flat angles P-C4'-P energy: -23.552
tors. eta vs tors. theta energy: -44.036
Dist. restrs. and SS energy: 0.087 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.998 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 46
Temperature: 1.100000
Total energy: -507.747149 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.747149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.833869 (E_RNA)
where:
Base-Base interactions energy: -374.927
where: short stacking energy: -138.780
Base-Backbone interact. energy: -0.002
local terms energy: -132.904758
where:
bonds (distance) C4'-P energy: -21.986
bonds (distance) P-C4' energy: -21.924
flat angles C4'-P-C4' energy: -27.558
flat angles P-C4'-P energy: -20.981
tors. eta vs tors. theta energy: -40.456
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: 6, replica: 3
=====================================
Write number: 46
Temperature: 1.150000
Total energy: -485.382905 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -485.382905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -488.042398 (E_RNA)
where:
Base-Base interactions energy: -345.840
where: short stacking energy: -127.129
Base-Backbone interact. energy: -0.145
local terms energy: -142.057115
where:
bonds (distance) C4'-P energy: -24.216
bonds (distance) P-C4' energy: -28.850
flat angles C4'-P-C4' energy: -30.212
flat angles P-C4'-P energy: -18.839
tors. eta vs tors. theta energy: -39.940
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: 1
=====================================
Write number: 46
Temperature: 1.200000
Total energy: -511.148454 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.148454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.266092 (E_RNA)
where:
Base-Base interactions energy: -373.282
where: short stacking energy: -143.898
Base-Backbone interact. energy: -0.015
local terms energy: -137.968487
where:
bonds (distance) C4'-P energy: -20.049
bonds (distance) P-C4' energy: -26.141
flat angles C4'-P-C4' energy: -26.854
flat angles P-C4'-P energy: -17.649
tors. eta vs tors. theta energy: -47.276
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: 8, replica: 4
=====================================
Write number: 46
Temperature: 1.250000
Total energy: -436.300190 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -436.300190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -437.381361 (E_RNA)
where:
Base-Base interactions energy: -307.852
where: short stacking energy: -108.594
Base-Backbone interact. energy: -0.107
local terms energy: -130.934495
where:
bonds (distance) C4'-P energy: -26.227
bonds (distance) P-C4' energy: -29.036
flat angles C4'-P-C4' energy: -26.201
flat angles P-C4'-P energy: -15.804
tors. eta vs tors. theta energy: -33.666
Dist. restrs. and SS energy: 1.081 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.512 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 46
Temperature: 1.300000
Total energy: -443.885059 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -443.885059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -445.608413 (E_RNA)
where:
Base-Base interactions energy: -315.637
where: short stacking energy: -121.005
Base-Backbone interact. energy: -0.524
local terms energy: -129.447912
where:
bonds (distance) C4'-P energy: -22.967
bonds (distance) P-C4' energy: -31.140
flat angles C4'-P-C4' energy: -23.488
flat angles P-C4'-P energy: -17.178
tors. eta vs tors. theta energy: -34.675
Dist. restrs. and SS energy: 1.723 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 46
Temperature: 1.350000
Total energy: -417.066108 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -417.066108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -418.001023 (E_RNA)
where:
Base-Base interactions energy: -296.245
where: short stacking energy: -104.572
Base-Backbone interact. energy: 3.733
local terms energy: -125.489019
where:
bonds (distance) C4'-P energy: -26.669
bonds (distance) P-C4' energy: -24.511
flat angles C4'-P-C4' energy: -25.158
flat angles P-C4'-P energy: -16.097
tors. eta vs tors. theta energy: -33.054
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: 1, replica: 6
=====================================
Write number: 47
Temperature: 0.900000
Total energy: -565.392631 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.392631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.544246 (E_RNA)
where:
Base-Base interactions energy: -398.002
where: short stacking energy: -157.805
Base-Backbone interact. energy: -0.001
local terms energy: -167.540499
where:
bonds (distance) C4'-P energy: -27.168
bonds (distance) P-C4' energy: -32.198
flat angles C4'-P-C4' energy: -33.721
flat angles P-C4'-P energy: -25.206
tors. eta vs tors. theta energy: -49.247
Dist. restrs. and SS energy: 0.152 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 47
Temperature: 0.950000
Total energy: -553.506045 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.506045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.566851 (E_RNA)
where:
Base-Base interactions energy: -391.393
where: short stacking energy: -152.496
Base-Backbone interact. energy: -0.002
local terms energy: -162.171436
where:
bonds (distance) C4'-P energy: -25.918
bonds (distance) P-C4' energy: -33.587
flat angles C4'-P-C4' energy: -29.681
flat angles P-C4'-P energy: -24.614
tors. eta vs tors. theta energy: -48.372
Dist. restrs. and SS energy: 0.061 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 47
Temperature: 1.000000
Total energy: -549.802701 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.802701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.870886 (E_RNA)
where:
Base-Base interactions energy: -391.619
where: short stacking energy: -155.460
Base-Backbone interact. energy: -0.004
local terms energy: -158.248549
where:
bonds (distance) C4'-P energy: -24.632
bonds (distance) P-C4' energy: -30.542
flat angles C4'-P-C4' energy: -32.065
flat angles P-C4'-P energy: -23.521
tors. eta vs tors. theta energy: -47.489
Dist. restrs. and SS energy: 0.068 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 47
Temperature: 1.050000
Total energy: -526.266594 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.266594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.372332 (E_RNA)
where:
Base-Base interactions energy: -376.735
where: short stacking energy: -144.002
Base-Backbone interact. energy: -0.337
local terms energy: -149.300542
where:
bonds (distance) C4'-P energy: -27.613
bonds (distance) P-C4' energy: -28.583
flat angles C4'-P-C4' energy: -28.290
flat angles P-C4'-P energy: -23.729
tors. eta vs tors. theta energy: -41.086
Dist. restrs. and SS energy: 0.106 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 47
Temperature: 1.100000
Total energy: -502.380209 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.380209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.741790 (E_RNA)
where:
Base-Base interactions energy: -354.793
where: short stacking energy: -131.459
Base-Backbone interact. energy: -0.009
local terms energy: -147.939248
where:
bonds (distance) C4'-P energy: -23.291
bonds (distance) P-C4' energy: -25.622
flat angles C4'-P-C4' energy: -27.675
flat angles P-C4'-P energy: -29.757
tors. eta vs tors. theta energy: -41.595
Dist. restrs. and SS energy: 0.362 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 47
Temperature: 1.150000
Total energy: -524.296402 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.296402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.472538 (E_RNA)
where:
Base-Base interactions energy: -378.269
where: short stacking energy: -148.293
Base-Backbone interact. energy: -0.073
local terms energy: -146.131052
where:
bonds (distance) C4'-P energy: -22.794
bonds (distance) P-C4' energy: -27.520
flat angles C4'-P-C4' energy: -26.940
flat angles P-C4'-P energy: -22.429
tors. eta vs tors. theta energy: -46.448
Dist. restrs. and SS energy: 0.176 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 47
Temperature: 1.200000
Total energy: -501.280417 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.280417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.549878 (E_RNA)
where:
Base-Base interactions energy: -366.985
where: short stacking energy: -140.163
Base-Backbone interact. energy: -0.236
local terms energy: -134.328938
where:
bonds (distance) C4'-P energy: -17.036
bonds (distance) P-C4' energy: -23.482
flat angles C4'-P-C4' energy: -31.828
flat angles P-C4'-P energy: -22.880
tors. eta vs tors. theta energy: -39.104
Dist. restrs. and SS energy: 0.269 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 47
Temperature: 1.250000
Total energy: -450.416182 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -450.416182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -453.975231 (E_RNA)
where:
Base-Base interactions energy: -334.001
where: short stacking energy: -123.699
Base-Backbone interact. energy: -0.281
local terms energy: -119.693057
where:
bonds (distance) C4'-P energy: -13.504
bonds (distance) P-C4' energy: -28.502
flat angles C4'-P-C4' energy: -28.202
flat angles P-C4'-P energy: -19.813
tors. eta vs tors. theta energy: -29.672
Dist. restrs. and SS energy: 3.559 (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: 9
=====================================
Write number: 47
Temperature: 1.300000
Total energy: -438.678563 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -438.678563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -439.727525 (E_RNA)
where:
Base-Base interactions energy: -328.727
where: short stacking energy: -123.181
Base-Backbone interact. energy: -0.680
local terms energy: -110.320409
where:
bonds (distance) C4'-P energy: -13.125
bonds (distance) P-C4' energy: -21.391
flat angles C4'-P-C4' energy: -20.224
flat angles P-C4'-P energy: -20.757
tors. eta vs tors. theta energy: -34.824
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: 10, replica: 5
=====================================
Write number: 47
Temperature: 1.350000
Total energy: -447.491814 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -447.491814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -447.854677 (E_RNA)
where:
Base-Base interactions energy: -337.263
where: short stacking energy: -117.955
Base-Backbone interact. energy: 9.131
local terms energy: -119.722357
where:
bonds (distance) C4'-P energy: -21.065
bonds (distance) P-C4' energy: -26.342
flat angles C4'-P-C4' energy: -24.919
flat angles P-C4'-P energy: -13.350
tors. eta vs tors. theta energy: -34.046
Dist. restrs. and SS energy: 0.363 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 48
Temperature: 0.900000
Total energy: -571.284857 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -571.284857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -571.571177 (E_RNA)
where:
Base-Base interactions energy: -404.793
where: short stacking energy: -165.662
Base-Backbone interact. energy: -0.052
local terms energy: -166.726034
where:
bonds (distance) C4'-P energy: -27.861
bonds (distance) P-C4' energy: -28.309
flat angles C4'-P-C4' energy: -33.993
flat angles P-C4'-P energy: -25.529
tors. eta vs tors. theta energy: -51.034
Dist. restrs. and SS energy: 0.286 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 48
Temperature: 0.950000
Total energy: -553.080234 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.080234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.515671 (E_RNA)
where:
Base-Base interactions energy: -396.030
where: short stacking energy: -158.254
Base-Backbone interact. energy: -0.001
local terms energy: -157.484543
where:
bonds (distance) C4'-P energy: -32.867
bonds (distance) P-C4' energy: -27.397
flat angles C4'-P-C4' energy: -30.009
flat angles P-C4'-P energy: -19.086
tors. eta vs tors. theta energy: -48.126
Dist. restrs. and SS energy: 0.435 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 48
Temperature: 1.000000
Total energy: -556.046415 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.046415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.281228 (E_RNA)
where:
Base-Base interactions energy: -397.797
where: short stacking energy: -163.473
Base-Backbone interact. energy: -0.002
local terms energy: -158.481527
where:
bonds (distance) C4'-P energy: -29.642
bonds (distance) P-C4' energy: -26.392
flat angles C4'-P-C4' energy: -30.626
flat angles P-C4'-P energy: -21.586
tors. eta vs tors. theta energy: -50.235
Dist. restrs. and SS energy: 0.235 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 48
Temperature: 1.050000
Total energy: -518.252053 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.252053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.532501 (E_RNA)
where:
Base-Base interactions energy: -372.991
where: short stacking energy: -142.017
Base-Backbone interact. energy: 3.028
local terms energy: -148.570425
where:
bonds (distance) C4'-P energy: -29.245
bonds (distance) P-C4' energy: -27.292
flat angles C4'-P-C4' energy: -28.729
flat angles P-C4'-P energy: -19.063
tors. eta vs tors. theta energy: -44.242
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: 1
=====================================
Write number: 48
Temperature: 1.100000
Total energy: -518.532263 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.532263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.782949 (E_RNA)
where:
Base-Base interactions energy: -375.623
where: short stacking energy: -143.467
Base-Backbone interact. energy: -0.005
local terms energy: -143.622722
where:
bonds (distance) C4'-P energy: -24.636
bonds (distance) P-C4' energy: -25.685
flat angles C4'-P-C4' energy: -27.920
flat angles P-C4'-P energy: -18.970
tors. eta vs tors. theta energy: -46.411
Dist. restrs. and SS energy: 0.251 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.467 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 48
Temperature: 1.150000
Total energy: -490.144613 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -490.144613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -491.280784 (E_RNA)
where:
Base-Base interactions energy: -345.651
where: short stacking energy: -131.025
Base-Backbone interact. energy: -0.101
local terms energy: -145.528527
where:
bonds (distance) C4'-P energy: -26.441
bonds (distance) P-C4' energy: -28.665
flat angles C4'-P-C4' energy: -26.085
flat angles P-C4'-P energy: -21.517
tors. eta vs tors. theta energy: -42.820
Dist. restrs. and SS energy: 1.136 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 48
Temperature: 1.200000
Total energy: -495.958761 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -495.958761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -496.170497 (E_RNA)
where:
Base-Base interactions energy: -354.458
where: short stacking energy: -128.969
Base-Backbone interact. energy: -0.103
local terms energy: -141.608757
where:
bonds (distance) C4'-P energy: -31.443
bonds (distance) P-C4' energy: -27.674
flat angles C4'-P-C4' energy: -30.941
flat angles P-C4'-P energy: -9.331
tors. eta vs tors. theta energy: -42.220
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: 8, replica: 4
=====================================
Write number: 48
Temperature: 1.250000
Total energy: -438.546021 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -438.546021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -444.435148 (E_RNA)
where:
Base-Base interactions energy: -321.210
where: short stacking energy: -112.349
Base-Backbone interact. energy: 0.946
local terms energy: -124.170991
where:
bonds (distance) C4'-P energy: -16.862
bonds (distance) P-C4' energy: -30.211
flat angles C4'-P-C4' energy: -26.767
flat angles P-C4'-P energy: -18.120
tors. eta vs tors. theta energy: -32.211
Dist. restrs. and SS energy: 5.889 (S_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: 48
Temperature: 1.300000
Total energy: -470.769354 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -470.769354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -471.114015 (E_RNA)
where:
Base-Base interactions energy: -344.772
where: short stacking energy: -132.474
Base-Backbone interact. energy: 0.577
local terms energy: -126.919211
where:
bonds (distance) C4'-P energy: -16.207
bonds (distance) P-C4' energy: -29.254
flat angles C4'-P-C4' energy: -27.134
flat angles P-C4'-P energy: -18.544
tors. eta vs tors. theta energy: -35.779
Dist. restrs. and SS energy: 0.345 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 48
Temperature: 1.350000
Total energy: -448.649505 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -448.649505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -450.403659 (E_RNA)
where:
Base-Base interactions energy: -319.628
where: short stacking energy: -121.900
Base-Backbone interact. energy: 1.458
local terms energy: -132.233288
where:
bonds (distance) C4'-P energy: -28.255
bonds (distance) P-C4' energy: -26.042
flat angles C4'-P-C4' energy: -28.194
flat angles P-C4'-P energy: -17.509
tors. eta vs tors. theta energy: -32.233
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: 1, replica: 6
=====================================
Write number: 49
Temperature: 0.900000
Total energy: -569.980562 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -569.980562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -570.128005 (E_RNA)
where:
Base-Base interactions energy: -407.100
where: short stacking energy: -161.110
Base-Backbone interact. energy: -0.043
local terms energy: -162.984737
where:
bonds (distance) C4'-P energy: -25.644
bonds (distance) P-C4' energy: -28.041
flat angles C4'-P-C4' energy: -35.136
flat angles P-C4'-P energy: -25.976
tors. eta vs tors. theta energy: -48.187
Dist. restrs. and SS energy: 0.147 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 49
Temperature: 0.950000
Total energy: -547.336655 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.336655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.571792 (E_RNA)
where:
Base-Base interactions energy: -396.924
where: short stacking energy: -151.303
Base-Backbone interact. energy: -0.026
local terms energy: -150.621653
where:
bonds (distance) C4'-P energy: -23.361
bonds (distance) P-C4' energy: -30.051
flat angles C4'-P-C4' energy: -28.281
flat angles P-C4'-P energy: -23.350
tors. eta vs tors. theta energy: -45.578
Dist. restrs. and SS energy: 0.235 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 49
Temperature: 1.000000
Total energy: -548.765344 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.765344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.020556 (E_RNA)
where:
Base-Base interactions energy: -383.843
where: short stacking energy: -157.491
Base-Backbone interact. energy: -0.054
local terms energy: -165.122613
where:
bonds (distance) C4'-P energy: -28.799
bonds (distance) P-C4' energy: -29.780
flat angles C4'-P-C4' energy: -33.278
flat angles P-C4'-P energy: -22.445
tors. eta vs tors. theta energy: -50.821
Dist. restrs. and SS energy: 0.255 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 49
Temperature: 1.050000
Total energy: -534.072568 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.072568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.179345 (E_RNA)
where:
Base-Base interactions energy: -392.926
where: short stacking energy: -158.988
Base-Backbone interact. energy: -0.003
local terms energy: -141.250270
where:
bonds (distance) C4'-P energy: -16.160
bonds (distance) P-C4' energy: -26.841
flat angles C4'-P-C4' energy: -30.191
flat angles P-C4'-P energy: -19.818
tors. eta vs tors. theta energy: -48.240
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: 7
=====================================
Write number: 49
Temperature: 1.100000
Total energy: -500.344017 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.344017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.626751 (E_RNA)
where:
Base-Base interactions energy: -371.048
where: short stacking energy: -140.748
Base-Backbone interact. energy: -0.828
local terms energy: -128.750051
where:
bonds (distance) C4'-P energy: -21.510
bonds (distance) P-C4' energy: -21.001
flat angles C4'-P-C4' energy: -25.434
flat angles P-C4'-P energy: -21.532
tors. eta vs tors. theta energy: -39.274
Dist. restrs. and SS energy: 0.283 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 49
Temperature: 1.150000
Total energy: -491.942847 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -491.942847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -492.091089 (E_RNA)
where:
Base-Base interactions energy: -355.543
where: short stacking energy: -133.284
Base-Backbone interact. energy: -0.123
local terms energy: -137.057975
where:
bonds (distance) C4'-P energy: -25.677
bonds (distance) P-C4' energy: -22.864
flat angles C4'-P-C4' energy: -27.875
flat angles P-C4'-P energy: -17.480
tors. eta vs tors. theta energy: -43.163
Dist. restrs. and SS energy: 0.148 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.633 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 49
Temperature: 1.200000
Total energy: -492.238041 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -492.238041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -492.387888 (E_RNA)
where:
Base-Base interactions energy: -360.246
where: short stacking energy: -132.569
Base-Backbone interact. energy: -0.576
local terms energy: -131.565952
where:
bonds (distance) C4'-P energy: -20.939
bonds (distance) P-C4' energy: -18.646
flat angles C4'-P-C4' energy: -26.683
flat angles P-C4'-P energy: -22.893
tors. eta vs tors. theta energy: -42.404
Dist. restrs. and SS energy: 0.150 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 49
Temperature: 1.250000
Total energy: -446.237415 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -446.237415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -450.432650 (E_RNA)
where:
Base-Base interactions energy: -317.391
where: short stacking energy: -119.188
Base-Backbone interact. energy: 3.522
local terms energy: -136.631837
where:
bonds (distance) C4'-P energy: -25.953
bonds (distance) P-C4' energy: -27.936
flat angles C4'-P-C4' energy: -28.200
flat angles P-C4'-P energy: -20.859
tors. eta vs tors. theta energy: -33.684
Dist. restrs. and SS energy: 4.195 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.068 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 49
Temperature: 1.300000
Total energy: -457.025018 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -457.025018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -458.309412 (E_RNA)
where:
Base-Base interactions energy: -340.227
where: short stacking energy: -129.528
Base-Backbone interact. energy: 2.678
local terms energy: -120.760601
where:
bonds (distance) C4'-P energy: -26.983
bonds (distance) P-C4' energy: -23.614
flat angles C4'-P-C4' energy: -19.240
flat angles P-C4'-P energy: -16.802
tors. eta vs tors. theta energy: -34.120
Dist. restrs. and SS energy: 1.284 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 49
Temperature: 1.350000
Total energy: -417.825072 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -417.825072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -420.124544 (E_RNA)
where:
Base-Base interactions energy: -316.811
where: short stacking energy: -119.136
Base-Backbone interact. energy: 0.377
local terms energy: -103.690105
where:
bonds (distance) C4'-P energy: -19.379
bonds (distance) P-C4' energy: -15.357
flat angles C4'-P-C4' energy: -21.712
flat angles P-C4'-P energy: -14.040
tors. eta vs tors. theta energy: -33.201
Dist. restrs. and SS energy: 2.299 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 50
Temperature: 0.900000
Total energy: -566.558364 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -566.558364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -566.768857 (E_RNA)
where:
Base-Base interactions energy: -398.994
where: short stacking energy: -163.714
Base-Backbone interact. energy: -0.002
local terms energy: -167.773156
where:
bonds (distance) C4'-P energy: -27.360
bonds (distance) P-C4' energy: -31.213
flat angles C4'-P-C4' energy: -34.077
flat angles P-C4'-P energy: -24.841
tors. eta vs tors. theta energy: -50.283
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: 8
=====================================
Write number: 50
Temperature: 0.950000
Total energy: -560.316316 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.316316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.639613 (E_RNA)
where:
Base-Base interactions energy: -402.168
where: short stacking energy: -166.420
Base-Backbone interact. energy: -0.042
local terms energy: -158.429401
where:
bonds (distance) C4'-P energy: -27.784
bonds (distance) P-C4' energy: -26.820
flat angles C4'-P-C4' energy: -31.979
flat angles P-C4'-P energy: -22.221
tors. eta vs tors. theta energy: -49.626
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: 1
=====================================
Write number: 50
Temperature: 1.000000
Total energy: -546.323725 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.323725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.417028 (E_RNA)
where:
Base-Base interactions energy: -390.728
where: short stacking energy: -153.742
Base-Backbone interact. energy: -0.003
local terms energy: -155.685531
where:
bonds (distance) C4'-P energy: -20.110
bonds (distance) P-C4' energy: -29.454
flat angles C4'-P-C4' energy: -31.895
flat angles P-C4'-P energy: -25.374
tors. eta vs tors. theta energy: -48.853
Dist. restrs. and SS energy: 0.093 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 50
Temperature: 1.050000
Total energy: -546.857162 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.857162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.094304 (E_RNA)
where:
Base-Base interactions energy: -388.793
where: short stacking energy: -150.271
Base-Backbone interact. energy: -0.002
local terms energy: -158.299193
where:
bonds (distance) C4'-P energy: -23.099
bonds (distance) P-C4' energy: -27.101
flat angles C4'-P-C4' energy: -32.520
flat angles P-C4'-P energy: -28.087
tors. eta vs tors. theta energy: -47.493
Dist. restrs. and SS energy: 0.237 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 50
Temperature: 1.100000
Total energy: -498.757059 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -498.757059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.305133 (E_RNA)
where:
Base-Base interactions energy: -357.928
where: short stacking energy: -132.930
Base-Backbone interact. energy: -0.450
local terms energy: -140.927592
where:
bonds (distance) C4'-P energy: -24.053
bonds (distance) P-C4' energy: -24.551
flat angles C4'-P-C4' energy: -31.756
flat angles P-C4'-P energy: -22.142
tors. eta vs tors. theta energy: -38.426
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: 50
Temperature: 1.150000
Total energy: -506.069826 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.069826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.527690 (E_RNA)
where:
Base-Base interactions energy: -363.414
where: short stacking energy: -142.808
Base-Backbone interact. energy: -0.006
local terms energy: -143.107559
where:
bonds (distance) C4'-P energy: -24.997
bonds (distance) P-C4' energy: -20.634
flat angles C4'-P-C4' energy: -29.599
flat angles P-C4'-P energy: -20.789
tors. eta vs tors. theta energy: -47.089
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: 2
=====================================
Write number: 50
Temperature: 1.200000
Total energy: -498.724082 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -498.724082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -498.924365 (E_RNA)
where:
Base-Base interactions energy: -367.636
where: short stacking energy: -137.762
Base-Backbone interact. energy: -0.240
local terms energy: -131.102550
where:
bonds (distance) C4'-P energy: -19.181
bonds (distance) P-C4' energy: -24.553
flat angles C4'-P-C4' energy: -30.581
flat angles P-C4'-P energy: -16.123
tors. eta vs tors. theta energy: -40.664
Dist. restrs. and SS energy: 0.200 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.054 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 50
Temperature: 1.250000
Total energy: -429.786484 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -429.786484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -434.603947 (E_RNA)
where:
Base-Base interactions energy: -321.029
where: short stacking energy: -122.062
Base-Backbone interact. energy: 0.450
local terms energy: -114.215626
where:
bonds (distance) C4'-P energy: -16.084
bonds (distance) P-C4' energy: -24.735
flat angles C4'-P-C4' energy: -30.578
flat angles P-C4'-P energy: -14.759
tors. eta vs tors. theta energy: -28.060
Dist. restrs. and SS energy: 4.817 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.191 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 50
Temperature: 1.300000
Total energy: -438.688528 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -438.688528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -439.700708 (E_RNA)
where:
Base-Base interactions energy: -316.022
where: short stacking energy: -115.168
Base-Backbone interact. energy: 0.931
local terms energy: -124.609301
where:
bonds (distance) C4'-P energy: -20.153
bonds (distance) P-C4' energy: -20.491
flat angles C4'-P-C4' energy: -29.020
flat angles P-C4'-P energy: -20.597
tors. eta vs tors. theta energy: -34.347
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: 10, replica: 9
=====================================
Write number: 50
Temperature: 1.350000
Total energy: -422.620375 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -422.620375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -424.854582 (E_RNA)
where:
Base-Base interactions energy: -316.042
where: short stacking energy: -117.148
Base-Backbone interact. energy: 0.668
local terms energy: -109.480732
where:
bonds (distance) C4'-P energy: -16.042
bonds (distance) P-C4' energy: -21.062
flat angles C4'-P-C4' energy: -21.461
flat angles P-C4'-P energy: -20.041
tors. eta vs tors. theta energy: -30.874
Dist. restrs. and SS energy: 2.234 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 51
Temperature: 0.900000
Total energy: -563.005701 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.005701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.029030 (E_RNA)
where:
Base-Base interactions energy: -400.831
where: short stacking energy: -158.585
Base-Backbone interact. energy: -0.100
local terms energy: -162.098158
where:
bonds (distance) C4'-P energy: -28.722
bonds (distance) P-C4' energy: -26.824
flat angles C4'-P-C4' energy: -33.138
flat angles P-C4'-P energy: -26.337
tors. eta vs tors. theta energy: -47.078
Dist. restrs. and SS energy: 0.023 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 51
Temperature: 0.950000
Total energy: -553.055460 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.055460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.314258 (E_RNA)
where:
Base-Base interactions energy: -394.916
where: short stacking energy: -156.954
Base-Backbone interact. energy: -0.051
local terms energy: -158.346707
where:
bonds (distance) C4'-P energy: -21.914
bonds (distance) P-C4' energy: -33.127
flat angles C4'-P-C4' energy: -30.368
flat angles P-C4'-P energy: -22.750
tors. eta vs tors. theta energy: -50.186
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: 1
=====================================
Write number: 51
Temperature: 1.000000
Total energy: -539.584515 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.584515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.862458 (E_RNA)
where:
Base-Base interactions energy: -380.214
where: short stacking energy: -143.223
Base-Backbone interact. energy: -0.460
local terms energy: -159.188149
where:
bonds (distance) C4'-P energy: -30.053
bonds (distance) P-C4' energy: -28.038
flat angles C4'-P-C4' energy: -32.552
flat angles P-C4'-P energy: -20.160
tors. eta vs tors. theta energy: -48.385
Dist. restrs. and SS energy: 0.278 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 51
Temperature: 1.050000
Total energy: -538.403651 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.403651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.653958 (E_RNA)
where:
Base-Base interactions energy: -392.624
where: short stacking energy: -157.117
Base-Backbone interact. energy: -0.124
local terms energy: -145.906374
where:
bonds (distance) C4'-P energy: -27.761
bonds (distance) P-C4' energy: -25.095
flat angles C4'-P-C4' energy: -29.528
flat angles P-C4'-P energy: -19.077
tors. eta vs tors. theta energy: -44.446
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: 7
=====================================
Write number: 51
Temperature: 1.100000
Total energy: -505.878000 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.878000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.007269 (E_RNA)
where:
Base-Base interactions energy: -365.626
where: short stacking energy: -138.661
Base-Backbone interact. energy: -0.247
local terms energy: -140.134631
where:
bonds (distance) C4'-P energy: -23.455
bonds (distance) P-C4' energy: -28.280
flat angles C4'-P-C4' energy: -27.717
flat angles P-C4'-P energy: -21.398
tors. eta vs tors. theta energy: -39.285
Dist. restrs. and SS energy: 0.129 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 51
Temperature: 1.150000
Total energy: -495.732204 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -495.732204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -496.169035 (E_RNA)
where:
Base-Base interactions energy: -354.605
where: short stacking energy: -135.745
Base-Backbone interact. energy: -0.000
local terms energy: -141.563328
where:
bonds (distance) C4'-P energy: -23.714
bonds (distance) P-C4' energy: -25.059
flat angles C4'-P-C4' energy: -30.240
flat angles P-C4'-P energy: -22.101
tors. eta vs tors. theta energy: -40.449
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: 3
=====================================
Write number: 51
Temperature: 1.200000
Total energy: -495.585733 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -495.585733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -495.828941 (E_RNA)
where:
Base-Base interactions energy: -363.758
where: short stacking energy: -135.423
Base-Backbone interact. energy: -0.051
local terms energy: -132.978538
where:
bonds (distance) C4'-P energy: -17.228
bonds (distance) P-C4' energy: -24.713
flat angles C4'-P-C4' energy: -25.430
flat angles P-C4'-P energy: -23.773
tors. eta vs tors. theta energy: -41.835
Dist. restrs. and SS energy: 0.243 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.958 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 51
Temperature: 1.250000
Total energy: -472.926953 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -472.926953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -473.917931 (E_RNA)
where:
Base-Base interactions energy: -349.578
where: short stacking energy: -132.199
Base-Backbone interact. energy: 4.165
local terms energy: -128.504703
where:
bonds (distance) C4'-P energy: -29.481
bonds (distance) P-C4' energy: -23.991
flat angles C4'-P-C4' energy: -23.865
flat angles P-C4'-P energy: -15.234
tors. eta vs tors. theta energy: -35.934
Dist. restrs. and SS energy: 0.991 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 51
Temperature: 1.300000
Total energy: -409.204325 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -409.204325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -419.362540 (E_RNA)
where:
Base-Base interactions energy: -301.850
where: short stacking energy: -118.798
Base-Backbone interact. energy: -0.162
local terms energy: -117.350128
where:
bonds (distance) C4'-P energy: -16.543
bonds (distance) P-C4' energy: -28.608
flat angles C4'-P-C4' energy: -23.477
flat angles P-C4'-P energy: -14.770
tors. eta vs tors. theta energy: -33.952
Dist. restrs. and SS energy: 10.158 (S_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: -389.361857 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -389.361857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -394.733593 (E_RNA)
where:
Base-Base interactions energy: -281.905
where: short stacking energy: -99.922
Base-Backbone interact. energy: 2.089
local terms energy: -114.917104
where:
bonds (distance) C4'-P energy: -17.533
bonds (distance) P-C4' energy: -27.370
flat angles C4'-P-C4' energy: -24.317
flat angles P-C4'-P energy: -18.111
tors. eta vs tors. theta energy: -27.586
Dist. restrs. and SS energy: 5.372 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 52
Temperature: 0.900000
Total energy: -558.365076 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.365076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.460452 (E_RNA)
where:
Base-Base interactions energy: -407.582
where: short stacking energy: -162.520
Base-Backbone interact. energy: -0.219
local terms energy: -150.659414
where:
bonds (distance) C4'-P energy: -21.324
bonds (distance) P-C4' energy: -24.936
flat angles C4'-P-C4' energy: -29.237
flat angles P-C4'-P energy: -24.792
tors. eta vs tors. theta energy: -50.369
Dist. restrs. and SS energy: 0.095 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 52
Temperature: 0.950000
Total energy: -557.443461 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.443461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.646367 (E_RNA)
where:
Base-Base interactions energy: -397.523
where: short stacking energy: -157.187
Base-Backbone interact. energy: -0.006
local terms energy: -160.117843
where:
bonds (distance) C4'-P energy: -28.312
bonds (distance) P-C4' energy: -30.040
flat angles C4'-P-C4' energy: -32.932
flat angles P-C4'-P energy: -18.818
tors. eta vs tors. theta energy: -50.016
Dist. restrs. and SS energy: 0.203 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 52
Temperature: 1.000000
Total energy: -538.627204 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.627204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.047330 (E_RNA)
where:
Base-Base interactions energy: -388.425
where: short stacking energy: -150.295
Base-Backbone interact. energy: -0.003
local terms energy: -150.619560
where:
bonds (distance) C4'-P energy: -15.385
bonds (distance) P-C4' energy: -31.241
flat angles C4'-P-C4' energy: -32.378
flat angles P-C4'-P energy: -21.168
tors. eta vs tors. theta energy: -50.447
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: 1
=====================================
Write number: 52
Temperature: 1.050000
Total energy: -531.717976 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.717976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.221504 (E_RNA)
where:
Base-Base interactions energy: -379.155
where: short stacking energy: -154.664
Base-Backbone interact. energy: -0.011
local terms energy: -153.404661
where:
bonds (distance) C4'-P energy: -23.680
bonds (distance) P-C4' energy: -26.967
flat angles C4'-P-C4' energy: -32.336
flat angles P-C4'-P energy: -20.057
tors. eta vs tors. theta energy: -50.365
Dist. restrs. and SS energy: 0.504 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.350 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 52
Temperature: 1.100000
Total energy: -509.420038 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.420038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.745494 (E_RNA)
where:
Base-Base interactions energy: -364.916
where: short stacking energy: -140.730
Base-Backbone interact. energy: -0.109
local terms energy: -144.720314
where:
bonds (distance) C4'-P energy: -21.305
bonds (distance) P-C4' energy: -29.001
flat angles C4'-P-C4' energy: -32.387
flat angles P-C4'-P energy: -21.550
tors. eta vs tors. theta energy: -40.477
Dist. restrs. and SS energy: 0.325 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 52
Temperature: 1.150000
Total energy: -499.949406 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.949406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.586963 (E_RNA)
where:
Base-Base interactions energy: -360.546
where: short stacking energy: -137.615
Base-Backbone interact. energy: -0.400
local terms energy: -139.640853
where:
bonds (distance) C4'-P energy: -23.671
bonds (distance) P-C4' energy: -23.129
flat angles C4'-P-C4' energy: -25.570
flat angles P-C4'-P energy: -21.941
tors. eta vs tors. theta energy: -45.330
Dist. restrs. and SS energy: 0.638 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 52
Temperature: 1.200000
Total energy: -508.262476 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.262476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.791927 (E_RNA)
where:
Base-Base interactions energy: -359.762
where: short stacking energy: -134.543
Base-Backbone interact. energy: -0.002
local terms energy: -149.500516
where:
bonds (distance) C4'-P energy: -21.623
bonds (distance) P-C4' energy: -32.142
flat angles C4'-P-C4' energy: -31.640
flat angles P-C4'-P energy: -20.949
tors. eta vs tors. theta energy: -43.147
Dist. restrs. and SS energy: 0.529 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.473 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 52
Temperature: 1.250000
Total energy: -479.123892 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -479.123892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -479.867200 (E_RNA)
where:
Base-Base interactions energy: -353.550
where: short stacking energy: -137.186
Base-Backbone interact. energy: 5.134
local terms energy: -131.451204
where:
bonds (distance) C4'-P energy: -21.990
bonds (distance) P-C4' energy: -21.649
flat angles C4'-P-C4' energy: -32.004
flat angles P-C4'-P energy: -21.530
tors. eta vs tors. theta energy: -34.279
Dist. restrs. and SS energy: 0.743 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 52
Temperature: 1.300000
Total energy: -412.555646 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -412.555646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -413.465730 (E_RNA)
where:
Base-Base interactions energy: -299.653
where: short stacking energy: -110.860
Base-Backbone interact. energy: 4.304
local terms energy: -118.116391
where:
bonds (distance) C4'-P energy: -25.456
bonds (distance) P-C4' energy: -21.671
flat angles C4'-P-C4' energy: -27.258
flat angles P-C4'-P energy: -18.580
tors. eta vs tors. theta energy: -25.150
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: 4
=====================================
Write number: 52
Temperature: 1.350000
Total energy: -394.639332 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -394.639332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -400.164633 (E_RNA)
where:
Base-Base interactions energy: -286.344
where: short stacking energy: -102.901
Base-Backbone interact. energy: -0.321
local terms energy: -113.832919
where:
bonds (distance) C4'-P energy: -9.429
bonds (distance) P-C4' energy: -28.164
flat angles C4'-P-C4' energy: -31.887
flat angles P-C4'-P energy: -17.439
tors. eta vs tors. theta energy: -26.914
Dist. restrs. and SS energy: 5.525 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.333 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 53
Temperature: 0.900000
Total energy: -562.537900 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.537900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.751132 (E_RNA)
where:
Base-Base interactions energy: -398.469
where: short stacking energy: -157.064
Base-Backbone interact. energy: -0.003
local terms energy: -164.279453
where:
bonds (distance) C4'-P energy: -28.888
bonds (distance) P-C4' energy: -29.334
flat angles C4'-P-C4' energy: -33.262
flat angles P-C4'-P energy: -26.034
tors. eta vs tors. theta energy: -46.760
Dist. restrs. and SS energy: 0.213 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 53
Temperature: 0.950000
Total energy: -563.474787 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.474787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.824293 (E_RNA)
where:
Base-Base interactions energy: -395.402
where: short stacking energy: -155.291
Base-Backbone interact. energy: -0.158
local terms energy: -168.263933
where:
bonds (distance) C4'-P energy: -28.181
bonds (distance) P-C4' energy: -31.032
flat angles C4'-P-C4' energy: -33.180
flat angles P-C4'-P energy: -27.165
tors. eta vs tors. theta energy: -48.707
Dist. restrs. and SS energy: 0.350 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 53
Temperature: 1.000000
Total energy: -533.599950 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.599950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.857215 (E_RNA)
where:
Base-Base interactions energy: -376.458
where: short stacking energy: -149.236
Base-Backbone interact. energy: -0.023
local terms energy: -157.376678
where:
bonds (distance) C4'-P energy: -29.785
bonds (distance) P-C4' energy: -34.533
flat angles C4'-P-C4' energy: -31.093
flat angles P-C4'-P energy: -14.657
tors. eta vs tors. theta energy: -47.309
Dist. restrs. and SS energy: 0.257 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 53
Temperature: 1.050000
Total energy: -536.026124 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.026124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.247983 (E_RNA)
where:
Base-Base interactions energy: -383.396
where: short stacking energy: -153.745
Base-Backbone interact. energy: -0.017
local terms energy: -152.835084
where:
bonds (distance) C4'-P energy: -23.238
bonds (distance) P-C4' energy: -29.097
flat angles C4'-P-C4' energy: -32.979
flat angles P-C4'-P energy: -18.900
tors. eta vs tors. theta energy: -48.621
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: 2
=====================================
Write number: 53
Temperature: 1.100000
Total energy: -526.320815 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.320815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.609664 (E_RNA)
where:
Base-Base interactions energy: -379.702
where: short stacking energy: -150.111
Base-Backbone interact. energy: -0.013
local terms energy: -146.894226
where:
bonds (distance) C4'-P energy: -28.607
bonds (distance) P-C4' energy: -22.885
flat angles C4'-P-C4' energy: -30.552
flat angles P-C4'-P energy: -23.926
tors. eta vs tors. theta energy: -40.924
Dist. restrs. and SS energy: 0.289 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 53
Temperature: 1.150000
Total energy: -511.359141 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.359141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.741283 (E_RNA)
where:
Base-Base interactions energy: -369.252
where: short stacking energy: -140.531
Base-Backbone interact. energy: 0.643
local terms energy: -143.132257
where:
bonds (distance) C4'-P energy: -22.760
bonds (distance) P-C4' energy: -32.144
flat angles C4'-P-C4' energy: -28.362
flat angles P-C4'-P energy: -20.600
tors. eta vs tors. theta energy: -39.267
Dist. restrs. and SS energy: 0.382 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 53
Temperature: 1.200000
Total energy: -499.777099 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.777099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.041119 (E_RNA)
where:
Base-Base interactions energy: -375.760
where: short stacking energy: -141.694
Base-Backbone interact. energy: -0.129
local terms energy: -124.151530
where:
bonds (distance) C4'-P energy: -14.589
bonds (distance) P-C4' energy: -23.051
flat angles C4'-P-C4' energy: -23.539
flat angles P-C4'-P energy: -19.629
tors. eta vs tors. theta energy: -43.345
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: 5
=====================================
Write number: 53
Temperature: 1.250000
Total energy: -466.477192 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -466.477192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -467.196190 (E_RNA)
where:
Base-Base interactions energy: -336.709
where: short stacking energy: -120.685
Base-Backbone interact. energy: 0.870
local terms energy: -131.357736
where:
bonds (distance) C4'-P energy: -22.923
bonds (distance) P-C4' energy: -27.168
flat angles C4'-P-C4' energy: -25.460
flat angles P-C4'-P energy: -21.858
tors. eta vs tors. theta energy: -33.949
Dist. restrs. and SS energy: 0.719 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 53
Temperature: 1.300000
Total energy: -421.255827 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -421.255827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -423.146525 (E_RNA)
where:
Base-Base interactions energy: -316.475
where: short stacking energy: -118.024
Base-Backbone interact. energy: -0.633
local terms energy: -106.039216
where:
bonds (distance) C4'-P energy: -22.133
bonds (distance) P-C4' energy: -19.263
flat angles C4'-P-C4' energy: -19.598
flat angles P-C4'-P energy: -16.432
tors. eta vs tors. theta energy: -28.613
Dist. restrs. and SS energy: 1.891 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 53
Temperature: 1.350000
Total energy: -390.603388 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -390.603388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -392.473197 (E_RNA)
where:
Base-Base interactions energy: -270.560
where: short stacking energy: -87.512
Base-Backbone interact. energy: -0.141
local terms energy: -122.636093
where:
bonds (distance) C4'-P energy: -24.971
bonds (distance) P-C4' energy: -22.229
flat angles C4'-P-C4' energy: -23.415
flat angles P-C4'-P energy: -22.265
tors. eta vs tors. theta energy: -29.756
Dist. restrs. and SS energy: 1.870 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.864 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 54
Temperature: 0.900000
Total energy: -560.504214 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.504214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.756854 (E_RNA)
where:
Base-Base interactions energy: -398.400
where: short stacking energy: -161.470
Base-Backbone interact. energy: -0.004
local terms energy: -162.352115
where:
bonds (distance) C4'-P energy: -30.046
bonds (distance) P-C4' energy: -28.606
flat angles C4'-P-C4' energy: -33.200
flat angles P-C4'-P energy: -21.374
tors. eta vs tors. theta energy: -49.125
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: 6
=====================================
Write number: 54
Temperature: 0.950000
Total energy: -548.119031 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.119031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.248102 (E_RNA)
where:
Base-Base interactions energy: -390.933
where: short stacking energy: -153.388
Base-Backbone interact. energy: -0.063
local terms energy: -157.251500
where:
bonds (distance) C4'-P energy: -27.910
bonds (distance) P-C4' energy: -29.553
flat angles C4'-P-C4' energy: -31.178
flat angles P-C4'-P energy: -23.063
tors. eta vs tors. theta energy: -45.548
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: 1
=====================================
Write number: 54
Temperature: 1.000000
Total energy: -532.543975 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.543975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.038121 (E_RNA)
where:
Base-Base interactions energy: -378.318
where: short stacking energy: -150.204
Base-Backbone interact. energy: -0.155
local terms energy: -154.564961
where:
bonds (distance) C4'-P energy: -25.655
bonds (distance) P-C4' energy: -30.409
flat angles C4'-P-C4' energy: -31.242
flat angles P-C4'-P energy: -22.378
tors. eta vs tors. theta energy: -44.881
Dist. restrs. and SS energy: 0.494 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 54
Temperature: 1.050000
Total energy: -532.754754 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.754754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.883054 (E_RNA)
where:
Base-Base interactions energy: -379.615
where: short stacking energy: -149.767
Base-Backbone interact. energy: -0.041
local terms energy: -153.227027
where:
bonds (distance) C4'-P energy: -20.099
bonds (distance) P-C4' energy: -30.077
flat angles C4'-P-C4' energy: -33.562
flat angles P-C4'-P energy: -23.919
tors. eta vs tors. theta energy: -45.570
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: 5, replica: 2
=====================================
Write number: 54
Temperature: 1.100000
Total energy: -530.657923 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.657923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.872751 (E_RNA)
where:
Base-Base interactions energy: -380.753
where: short stacking energy: -146.317
Base-Backbone interact. energy: -0.001
local terms energy: -150.117981
where:
bonds (distance) C4'-P energy: -22.070
bonds (distance) P-C4' energy: -30.324
flat angles C4'-P-C4' energy: -27.236
flat angles P-C4'-P energy: -24.607
tors. eta vs tors. theta energy: -45.880
Dist. restrs. and SS energy: 0.215 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 54
Temperature: 1.150000
Total energy: -508.360321 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.360321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.599041 (E_RNA)
where:
Base-Base interactions energy: -368.037
where: short stacking energy: -142.442
Base-Backbone interact. energy: -0.438
local terms energy: -140.123686
where:
bonds (distance) C4'-P energy: -25.705
bonds (distance) P-C4' energy: -27.513
flat angles C4'-P-C4' energy: -25.442
flat angles P-C4'-P energy: -20.027
tors. eta vs tors. theta energy: -41.436
Dist. restrs. and SS energy: 0.239 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 54
Temperature: 1.200000
Total energy: -516.645827 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.645827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.783627 (E_RNA)
where:
Base-Base interactions energy: -372.278
where: short stacking energy: -143.128
Base-Backbone interact. energy: 2.050
local terms energy: -146.635586
where:
bonds (distance) C4'-P energy: -19.371
bonds (distance) P-C4' energy: -28.828
flat angles C4'-P-C4' energy: -29.364
flat angles P-C4'-P energy: -20.467
tors. eta vs tors. theta energy: -48.606
Dist. restrs. and SS energy: 0.138 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.081 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 54
Temperature: 1.250000
Total energy: -463.547442 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -463.547442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -465.019576 (E_RNA)
where:
Base-Base interactions energy: -332.926
where: short stacking energy: -132.672
Base-Backbone interact. energy: -0.663
local terms energy: -131.430579
where:
bonds (distance) C4'-P energy: -24.952
bonds (distance) P-C4' energy: -22.421
flat angles C4'-P-C4' energy: -27.983
flat angles P-C4'-P energy: -21.970
tors. eta vs tors. theta energy: -34.105
Dist. restrs. and SS energy: 1.472 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 54
Temperature: 1.300000
Total energy: -401.990362 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -401.990362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -407.041307 (E_RNA)
where:
Base-Base interactions energy: -289.179
where: short stacking energy: -114.221
Base-Backbone interact. energy: 0.923
local terms energy: -119.039276
where:
bonds (distance) C4'-P energy: -24.214
bonds (distance) P-C4' energy: -25.597
flat angles C4'-P-C4' energy: -22.270
flat angles P-C4'-P energy: -14.379
tors. eta vs tors. theta energy: -32.579
Dist. restrs. and SS energy: 5.051 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.254 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 54
Temperature: 1.350000
Total energy: -405.990492 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -405.990492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -408.552880 (E_RNA)
where:
Base-Base interactions energy: -295.604
where: short stacking energy: -110.880
Base-Backbone interact. energy: 0.055
local terms energy: -113.004087
where:
bonds (distance) C4'-P energy: -11.845
bonds (distance) P-C4' energy: -27.935
flat angles C4'-P-C4' energy: -25.483
flat angles P-C4'-P energy: -16.966
tors. eta vs tors. theta energy: -30.775
Dist. restrs. and SS energy: 2.562 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 55
Temperature: 0.900000
Total energy: -569.239649 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -569.239649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -569.355410 (E_RNA)
where:
Base-Base interactions energy: -407.552
where: short stacking energy: -167.033
Base-Backbone interact. energy: -0.001
local terms energy: -161.802520
where:
bonds (distance) C4'-P energy: -23.749
bonds (distance) P-C4' energy: -30.474
flat angles C4'-P-C4' energy: -30.112
flat angles P-C4'-P energy: -27.637
tors. eta vs tors. theta energy: -49.831
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: 2, replica: 6
=====================================
Write number: 55
Temperature: 0.950000
Total energy: -554.827984 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.827984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.329574 (E_RNA)
where:
Base-Base interactions energy: -391.483
where: short stacking energy: -157.977
Base-Backbone interact. energy: -0.136
local terms energy: -163.711216
where:
bonds (distance) C4'-P energy: -29.111
bonds (distance) P-C4' energy: -27.926
flat angles C4'-P-C4' energy: -33.544
flat angles P-C4'-P energy: -23.161
tors. eta vs tors. theta energy: -49.969
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: 3, replica: 1
=====================================
Write number: 55
Temperature: 1.000000
Total energy: -539.599152 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.599152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.984794 (E_RNA)
where:
Base-Base interactions energy: -388.630
where: short stacking energy: -150.351
Base-Backbone interact. energy: -0.046
local terms energy: -151.361855
where:
bonds (distance) C4'-P energy: -19.993
bonds (distance) P-C4' energy: -27.202
flat angles C4'-P-C4' energy: -34.436
flat angles P-C4'-P energy: -20.918
tors. eta vs tors. theta energy: -48.813
Dist. restrs. and SS energy: 0.386 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.053 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 55
Temperature: 1.050000
Total energy: -544.865235 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.865235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.017450 (E_RNA)
where:
Base-Base interactions energy: -389.428
where: short stacking energy: -153.620
Base-Backbone interact. energy: -0.050
local terms energy: -155.539688
where:
bonds (distance) C4'-P energy: -28.389
bonds (distance) P-C4' energy: -28.257
flat angles C4'-P-C4' energy: -29.304
flat angles P-C4'-P energy: -23.165
tors. eta vs tors. theta energy: -46.424
Dist. restrs. and SS energy: 0.152 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 55
Temperature: 1.100000
Total energy: -524.955418 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.955418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.262624 (E_RNA)
where:
Base-Base interactions energy: -382.577
where: short stacking energy: -151.264
Base-Backbone interact. energy: -0.343
local terms energy: -142.342816
where:
bonds (distance) C4'-P energy: -21.860
bonds (distance) P-C4' energy: -27.517
flat angles C4'-P-C4' energy: -32.065
flat angles P-C4'-P energy: -18.244
tors. eta vs tors. theta energy: -42.657
Dist. restrs. and SS energy: 0.307 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 55
Temperature: 1.150000
Total energy: -518.746498 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.746498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.878709 (E_RNA)
where:
Base-Base interactions energy: -382.993
where: short stacking energy: -153.080
Base-Backbone interact. energy: -0.738
local terms energy: -135.147049
where:
bonds (distance) C4'-P energy: -18.200
bonds (distance) P-C4' energy: -15.615
flat angles C4'-P-C4' energy: -28.946
flat angles P-C4'-P energy: -22.986
tors. eta vs tors. theta energy: -49.399
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: 7, replica: 7
=====================================
Write number: 55
Temperature: 1.200000
Total energy: -506.717518 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.717518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.990400 (E_RNA)
where:
Base-Base interactions energy: -368.397
where: short stacking energy: -145.143
Base-Backbone interact. energy: -1.113
local terms energy: -137.740755
where:
bonds (distance) C4'-P energy: -19.374
bonds (distance) P-C4' energy: -28.843
flat angles C4'-P-C4' energy: -24.163
flat angles P-C4'-P energy: -22.148
tors. eta vs tors. theta energy: -43.212
Dist. restrs. and SS energy: 0.273 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.260 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 55
Temperature: 1.250000
Total energy: -465.599752 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -465.599752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -466.550581 (E_RNA)
where:
Base-Base interactions energy: -332.825
where: short stacking energy: -127.480
Base-Backbone interact. energy: 2.757
local terms energy: -136.482629
where:
bonds (distance) C4'-P energy: -18.243
bonds (distance) P-C4' energy: -27.214
flat angles C4'-P-C4' energy: -32.693
flat angles P-C4'-P energy: -20.380
tors. eta vs tors. theta energy: -37.952
Dist. restrs. and SS energy: 0.951 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 55
Temperature: 1.300000
Total energy: -397.171844 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -397.171844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -401.633481 (E_RNA)
where:
Base-Base interactions energy: -267.938
where: short stacking energy: -101.037
Base-Backbone interact. energy: -0.293
local terms energy: -133.402410
where:
bonds (distance) C4'-P energy: -22.325
bonds (distance) P-C4' energy: -24.945
flat angles C4'-P-C4' energy: -26.516
flat angles P-C4'-P energy: -24.653
tors. eta vs tors. theta energy: -34.963
Dist. restrs. and SS energy: 4.462 (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: 9
=====================================
Write number: 55
Temperature: 1.350000
Total energy: -392.204576 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -392.204576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -394.936361 (E_RNA)
where:
Base-Base interactions energy: -292.213
where: short stacking energy: -106.894
Base-Backbone interact. energy: 0.574
local terms energy: -103.297083
where:
bonds (distance) C4'-P energy: -9.963
bonds (distance) P-C4' energy: -21.819
flat angles C4'-P-C4' energy: -25.349
flat angles P-C4'-P energy: -16.339
tors. eta vs tors. theta energy: -29.826
Dist. restrs. and SS energy: 2.732 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 56
Temperature: 0.900000
Total energy: -553.777948 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.777948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.001122 (E_RNA)
where:
Base-Base interactions energy: -393.451
where: short stacking energy: -157.435
Base-Backbone interact. energy: -0.167
local terms energy: -160.430190
where:
bonds (distance) C4'-P energy: -27.406
bonds (distance) P-C4' energy: -28.742
flat angles C4'-P-C4' energy: -33.247
flat angles P-C4'-P energy: -23.458
tors. eta vs tors. theta energy: -47.577
Dist. restrs. and SS energy: 0.223 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.047 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 56
Temperature: 0.950000
Total energy: -556.610051 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.610051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.177697 (E_RNA)
where:
Base-Base interactions energy: -402.667
where: short stacking energy: -163.439
Base-Backbone interact. energy: -0.275
local terms energy: -154.236322
where:
bonds (distance) C4'-P energy: -20.946
bonds (distance) P-C4' energy: -29.433
flat angles C4'-P-C4' energy: -29.916
flat angles P-C4'-P energy: -23.231
tors. eta vs tors. theta energy: -50.710
Dist. restrs. and SS energy: 0.568 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 56
Temperature: 1.000000
Total energy: -533.510508 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.510508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.689084 (E_RNA)
where:
Base-Base interactions energy: -383.898
where: short stacking energy: -144.786
Base-Backbone interact. energy: -0.004
local terms energy: -149.786961
where:
bonds (distance) C4'-P energy: -26.806
bonds (distance) P-C4' energy: -23.399
flat angles C4'-P-C4' energy: -30.151
flat angles P-C4'-P energy: -24.774
tors. eta vs tors. theta energy: -44.657
Dist. restrs. and SS energy: 0.179 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 56
Temperature: 1.050000
Total energy: -534.476312 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.476312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.665746 (E_RNA)
where:
Base-Base interactions energy: -381.754
where: short stacking energy: -149.656
Base-Backbone interact. energy: -0.036
local terms energy: -153.693744
where:
bonds (distance) C4'-P energy: -24.823
bonds (distance) P-C4' energy: -25.673
flat angles C4'-P-C4' energy: -29.568
flat angles P-C4'-P energy: -24.246
tors. eta vs tors. theta energy: -49.384
Dist. restrs. and SS energy: 0.189 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.817 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 56
Temperature: 1.100000
Total energy: -529.323644 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.323644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.765735 (E_RNA)
where:
Base-Base interactions energy: -376.750
where: short stacking energy: -145.959
Base-Backbone interact. energy: -0.065
local terms energy: -152.951231
where:
bonds (distance) C4'-P energy: -23.445
bonds (distance) P-C4' energy: -29.108
flat angles C4'-P-C4' energy: -31.884
flat angles P-C4'-P energy: -21.932
tors. eta vs tors. theta energy: -46.582
Dist. restrs. and SS energy: 0.442 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 56
Temperature: 1.150000
Total energy: -524.829041 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.829041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.991185 (E_RNA)
where:
Base-Base interactions energy: -387.950
where: short stacking energy: -151.569
Base-Backbone interact. energy: -0.003
local terms energy: -137.038185
where:
bonds (distance) C4'-P energy: -19.986
bonds (distance) P-C4' energy: -23.649
flat angles C4'-P-C4' energy: -26.307
flat angles P-C4'-P energy: -21.844
tors. eta vs tors. theta energy: -45.253
Dist. restrs. and SS energy: 0.162 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 56
Temperature: 1.200000
Total energy: -470.626276 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -470.626276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -471.165672 (E_RNA)
where:
Base-Base interactions energy: -341.856
where: short stacking energy: -121.690
Base-Backbone interact. energy: 5.720
local terms energy: -135.030309
where:
bonds (distance) C4'-P energy: -21.105
bonds (distance) P-C4' energy: -25.006
flat angles C4'-P-C4' energy: -34.246
flat angles P-C4'-P energy: -19.221
tors. eta vs tors. theta energy: -35.453
Dist. restrs. and SS energy: 0.539 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 56
Temperature: 1.250000
Total energy: -494.127413 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -494.127413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -494.827280 (E_RNA)
where:
Base-Base interactions energy: -356.489
where: short stacking energy: -136.539
Base-Backbone interact. energy: -0.578
local terms energy: -137.836014
where:
bonds (distance) C4'-P energy: -26.668
bonds (distance) P-C4' energy: -19.050
flat angles C4'-P-C4' energy: -27.032
flat angles P-C4'-P energy: -22.287
tors. eta vs tors. theta energy: -42.800
Dist. restrs. and SS energy: 0.700 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.076 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 56
Temperature: 1.300000
Total energy: -428.105275 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -428.105275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -429.074367 (E_RNA)
where:
Base-Base interactions energy: -318.177
where: short stacking energy: -110.116
Base-Backbone interact. energy: -0.337
local terms energy: -110.560207
where:
bonds (distance) C4'-P energy: -23.005
bonds (distance) P-C4' energy: -20.927
flat angles C4'-P-C4' energy: -26.561
flat angles P-C4'-P energy: -12.592
tors. eta vs tors. theta energy: -27.474
Dist. restrs. and SS energy: 0.969 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 56
Temperature: 1.350000
Total energy: -416.607486 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -416.607486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -418.784871 (E_RNA)
where:
Base-Base interactions energy: -303.436
where: short stacking energy: -119.239
Base-Backbone interact. energy: -0.632
local terms energy: -114.716698
where:
bonds (distance) C4'-P energy: -20.596
bonds (distance) P-C4' energy: -19.358
flat angles C4'-P-C4' energy: -25.856
flat angles P-C4'-P energy: -17.825
tors. eta vs tors. theta energy: -31.082
Dist. restrs. and SS energy: 2.177 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 57
Temperature: 0.900000
Total energy: -549.600184 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.600184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.889178 (E_RNA)
where:
Base-Base interactions energy: -389.693
where: short stacking energy: -154.003
Base-Backbone interact. energy: -0.151
local terms energy: -163.260788
where:
bonds (distance) C4'-P energy: -31.569
bonds (distance) P-C4' energy: -26.349
flat angles C4'-P-C4' energy: -32.265
flat angles P-C4'-P energy: -26.576
tors. eta vs tors. theta energy: -46.502
Dist. restrs. and SS energy: 0.289 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.216 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 57
Temperature: 0.950000
Total energy: -558.680799 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.680799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.942912 (E_RNA)
where:
Base-Base interactions energy: -395.864
where: short stacking energy: -150.639
Base-Backbone interact. energy: -0.123
local terms energy: -162.956087
where:
bonds (distance) C4'-P energy: -26.272
bonds (distance) P-C4' energy: -29.190
flat angles C4'-P-C4' energy: -34.048
flat angles P-C4'-P energy: -22.658
tors. eta vs tors. theta energy: -50.788
Dist. restrs. and SS energy: 0.262 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 57
Temperature: 1.000000
Total energy: -538.598586 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.598586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.775265 (E_RNA)
where:
Base-Base interactions energy: -388.250
where: short stacking energy: -152.679
Base-Backbone interact. energy: -0.062
local terms energy: -150.462918
where:
bonds (distance) C4'-P energy: -19.650
bonds (distance) P-C4' energy: -34.315
flat angles C4'-P-C4' energy: -28.317
flat angles P-C4'-P energy: -23.214
tors. eta vs tors. theta energy: -44.967
Dist. restrs. and SS energy: 0.177 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 57
Temperature: 1.050000
Total energy: -529.821755 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.821755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.294051 (E_RNA)
where:
Base-Base interactions energy: -376.063
where: short stacking energy: -146.547
Base-Backbone interact. energy: -0.002
local terms energy: -155.554674
where:
bonds (distance) C4'-P energy: -27.283
bonds (distance) P-C4' energy: -26.729
flat angles C4'-P-C4' energy: -32.372
flat angles P-C4'-P energy: -24.222
tors. eta vs tors. theta energy: -44.950
Dist. restrs. and SS energy: 0.472 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.326 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 57
Temperature: 1.100000
Total energy: -538.122108 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.122108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.326712 (E_RNA)
where:
Base-Base interactions energy: -382.840
where: short stacking energy: -148.716
Base-Backbone interact. energy: -0.007
local terms energy: -156.105079
where:
bonds (distance) C4'-P energy: -27.229
bonds (distance) P-C4' energy: -25.704
flat angles C4'-P-C4' energy: -32.247
flat angles P-C4'-P energy: -23.172
tors. eta vs tors. theta energy: -47.753
Dist. restrs. and SS energy: 0.205 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.625 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 57
Temperature: 1.150000
Total energy: -479.231737 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -479.231737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -479.894847 (E_RNA)
where:
Base-Base interactions energy: -356.415
where: short stacking energy: -134.126
Base-Backbone interact. energy: -1.784
local terms energy: -121.695441
where:
bonds (distance) C4'-P energy: -24.206
bonds (distance) P-C4' energy: -22.442
flat angles C4'-P-C4' energy: -25.849
flat angles P-C4'-P energy: -13.514
tors. eta vs tors. theta energy: -35.684
Dist. restrs. and SS energy: 0.663 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 57
Temperature: 1.200000
Total energy: -508.152458 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.152458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.432412 (E_RNA)
where:
Base-Base interactions energy: -361.335
where: short stacking energy: -137.796
Base-Backbone interact. energy: -0.038
local terms energy: -147.059414
where:
bonds (distance) C4'-P energy: -26.772
bonds (distance) P-C4' energy: -24.762
flat angles C4'-P-C4' energy: -32.610
flat angles P-C4'-P energy: -19.763
tors. eta vs tors. theta energy: -43.153
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: 7
=====================================
Write number: 57
Temperature: 1.250000
Total energy: -498.836758 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -498.836758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -498.880836 (E_RNA)
where:
Base-Base interactions energy: -371.515
where: short stacking energy: -142.490
Base-Backbone interact. energy: -0.476
local terms energy: -126.889819
where:
bonds (distance) C4'-P energy: -25.071
bonds (distance) P-C4' energy: -19.802
flat angles C4'-P-C4' energy: -24.441
flat angles P-C4'-P energy: -16.650
tors. eta vs tors. theta energy: -40.925
Dist. restrs. and SS energy: 0.044 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 57
Temperature: 1.300000
Total energy: -439.601148 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -439.601148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -441.937961 (E_RNA)
where:
Base-Base interactions energy: -319.029
where: short stacking energy: -117.307
Base-Backbone interact. energy: 2.085
local terms energy: -124.993679
where:
bonds (distance) C4'-P energy: -18.990
bonds (distance) P-C4' energy: -27.154
flat angles C4'-P-C4' energy: -25.522
flat angles P-C4'-P energy: -22.348
tors. eta vs tors. theta energy: -30.979
Dist. restrs. and SS energy: 2.337 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 57
Temperature: 1.350000
Total energy: -444.851219 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -444.851219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -445.275859 (E_RNA)
where:
Base-Base interactions energy: -327.468
where: short stacking energy: -117.846
Base-Backbone interact. energy: -0.590
local terms energy: -117.218197
where:
bonds (distance) C4'-P energy: -20.370
bonds (distance) P-C4' energy: -22.832
flat angles C4'-P-C4' energy: -26.066
flat angles P-C4'-P energy: -15.950
tors. eta vs tors. theta energy: -32.000
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: 10
=====================================
Write number: 58
Temperature: 0.900000
Total energy: -555.597066 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.597066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.822692 (E_RNA)
where:
Base-Base interactions energy: -396.468
where: short stacking energy: -155.256
Base-Backbone interact. energy: -0.108
local terms energy: -159.245871
where:
bonds (distance) C4'-P energy: -28.079
bonds (distance) P-C4' energy: -28.951
flat angles C4'-P-C4' energy: -31.718
flat angles P-C4'-P energy: -25.414
tors. eta vs tors. theta energy: -45.084
Dist. restrs. and SS energy: 0.226 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 58
Temperature: 0.950000
Total energy: -567.794152 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -567.794152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -567.977813 (E_RNA)
where:
Base-Base interactions energy: -405.030
where: short stacking energy: -162.071
Base-Backbone interact. energy: -0.001
local terms energy: -162.946401
where:
bonds (distance) C4'-P energy: -29.559
bonds (distance) P-C4' energy: -28.784
flat angles C4'-P-C4' energy: -30.871
flat angles P-C4'-P energy: -24.630
tors. eta vs tors. theta energy: -49.103
Dist. restrs. and SS energy: 0.184 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 58
Temperature: 1.000000
Total energy: -528.125807 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.125807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.204061 (E_RNA)
where:
Base-Base interactions energy: -398.429
where: short stacking energy: -156.405
Base-Backbone interact. energy: -0.027
local terms energy: -129.748675
where:
bonds (distance) C4'-P energy: -20.949
bonds (distance) P-C4' energy: -22.790
flat angles C4'-P-C4' energy: -22.138
flat angles P-C4'-P energy: -19.474
tors. eta vs tors. theta energy: -44.399
Dist. restrs. and SS energy: 0.078 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 58
Temperature: 1.050000
Total energy: -540.089782 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.089782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.555345 (E_RNA)
where:
Base-Base interactions energy: -381.759
where: short stacking energy: -150.532
Base-Backbone interact. energy: -0.004
local terms energy: -158.792359
where:
bonds (distance) C4'-P energy: -25.582
bonds (distance) P-C4' energy: -31.425
flat angles C4'-P-C4' energy: -30.156
flat angles P-C4'-P energy: -23.969
tors. eta vs tors. theta energy: -47.660
Dist. restrs. and SS energy: 0.466 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 58
Temperature: 1.100000
Total energy: -509.051373 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.051373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.266188 (E_RNA)
where:
Base-Base interactions energy: -366.254
where: short stacking energy: -140.718
Base-Backbone interact. energy: -0.551
local terms energy: -142.461068
where:
bonds (distance) C4'-P energy: -23.703
bonds (distance) P-C4' energy: -27.274
flat angles C4'-P-C4' energy: -30.104
flat angles P-C4'-P energy: -22.336
tors. eta vs tors. theta energy: -39.044
Dist. restrs. and SS energy: 0.215 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 58
Temperature: 1.150000
Total energy: -521.898999 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.898999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.340450 (E_RNA)
where:
Base-Base interactions energy: -374.837
where: short stacking energy: -142.815
Base-Backbone interact. energy: -0.039
local terms energy: -147.464877
where:
bonds (distance) C4'-P energy: -22.254
bonds (distance) P-C4' energy: -25.370
flat angles C4'-P-C4' energy: -30.532
flat angles P-C4'-P energy: -24.446
tors. eta vs tors. theta energy: -44.863
Dist. restrs. and SS energy: 0.441 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 58
Temperature: 1.200000
Total energy: -514.823133 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.823133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.152436 (E_RNA)
where:
Base-Base interactions energy: -373.886
where: short stacking energy: -140.278
Base-Backbone interact. energy: -0.010
local terms energy: -141.255908
where:
bonds (distance) C4'-P energy: -26.873
bonds (distance) P-C4' energy: -30.883
flat angles C4'-P-C4' energy: -23.620
flat angles P-C4'-P energy: -15.697
tors. eta vs tors. theta energy: -44.184
Dist. restrs. and SS energy: 0.329 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 58
Temperature: 1.250000
Total energy: -483.158887 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -483.158887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -483.897160 (E_RNA)
where:
Base-Base interactions energy: -361.878
where: short stacking energy: -136.230
Base-Backbone interact. energy: -0.309
local terms energy: -121.710738
where:
bonds (distance) C4'-P energy: -15.548
bonds (distance) P-C4' energy: -22.743
flat angles C4'-P-C4' energy: -27.540
flat angles P-C4'-P energy: -16.501
tors. eta vs tors. theta energy: -39.378
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: 58
Temperature: 1.300000
Total energy: -442.014065 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -442.014065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -442.768852 (E_RNA)
where:
Base-Base interactions energy: -319.351
where: short stacking energy: -112.985
Base-Backbone interact. energy: -0.250
local terms energy: -123.167722
where:
bonds (distance) C4'-P energy: -20.998
bonds (distance) P-C4' energy: -18.134
flat angles C4'-P-C4' energy: -29.845
flat angles P-C4'-P energy: -19.638
tors. eta vs tors. theta energy: -34.553
Dist. restrs. and SS energy: 0.755 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 58
Temperature: 1.350000
Total energy: -429.840943 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -429.840943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -430.674824 (E_RNA)
where:
Base-Base interactions energy: -314.957
where: short stacking energy: -116.996
Base-Backbone interact. energy: -0.393
local terms energy: -115.324743
where:
bonds (distance) C4'-P energy: -13.674
bonds (distance) P-C4' energy: -27.230
flat angles C4'-P-C4' energy: -29.539
flat angles P-C4'-P energy: -12.414
tors. eta vs tors. theta energy: -32.468
Dist. restrs. and SS energy: 0.834 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 59
Temperature: 0.900000
Total energy: -556.670219 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.670219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.730569 (E_RNA)
where:
Base-Base interactions energy: -389.809
where: short stacking energy: -154.693
Base-Backbone interact. energy: -0.032
local terms energy: -166.889984
where:
bonds (distance) C4'-P energy: -29.318
bonds (distance) P-C4' energy: -31.918
flat angles C4'-P-C4' energy: -32.035
flat angles P-C4'-P energy: -24.938
tors. eta vs tors. theta energy: -48.680
Dist. restrs. and SS energy: 0.060 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 59
Temperature: 0.950000
Total energy: -548.936299 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.936299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.025890 (E_RNA)
where:
Base-Base interactions energy: -390.276
where: short stacking energy: -153.316
Base-Backbone interact. energy: -0.000
local terms energy: -159.225293
where:
bonds (distance) C4'-P energy: -26.652
bonds (distance) P-C4' energy: -27.629
flat angles C4'-P-C4' energy: -33.441
flat angles P-C4'-P energy: -25.276
tors. eta vs tors. theta energy: -46.228
Dist. restrs. and SS energy: 0.090 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.476 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 59
Temperature: 1.000000
Total energy: -535.895198 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.895198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.136461 (E_RNA)
where:
Base-Base interactions energy: -385.112
where: short stacking energy: -151.471
Base-Backbone interact. energy: -0.001
local terms energy: -151.023083
where:
bonds (distance) C4'-P energy: -20.535
bonds (distance) P-C4' energy: -29.438
flat angles C4'-P-C4' energy: -30.924
flat angles P-C4'-P energy: -24.657
tors. eta vs tors. theta energy: -45.469
Dist. restrs. and SS energy: 0.241 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 59
Temperature: 1.050000
Total energy: -534.941535 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.941535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.117568 (E_RNA)
where:
Base-Base interactions energy: -377.972
where: short stacking energy: -151.341
Base-Backbone interact. energy: -0.135
local terms energy: -157.010431
where:
bonds (distance) C4'-P energy: -24.963
bonds (distance) P-C4' energy: -28.801
flat angles C4'-P-C4' energy: -31.480
flat angles P-C4'-P energy: -23.448
tors. eta vs tors. theta energy: -48.318
Dist. restrs. and SS energy: 0.176 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 59
Temperature: 1.100000
Total energy: -491.809225 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -491.809225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -492.330197 (E_RNA)
where:
Base-Base interactions energy: -363.042
where: short stacking energy: -136.188
Base-Backbone interact. energy: -1.318
local terms energy: -127.969298
where:
bonds (distance) C4'-P energy: -27.410
bonds (distance) P-C4' energy: -19.725
flat angles C4'-P-C4' energy: -28.953
flat angles P-C4'-P energy: -18.293
tors. eta vs tors. theta energy: -33.589
Dist. restrs. and SS energy: 0.521 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 59
Temperature: 1.150000
Total energy: -528.402643 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.402643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.927928 (E_RNA)
where:
Base-Base interactions energy: -386.554
where: short stacking energy: -154.541
Base-Backbone interact. energy: -0.001
local terms energy: -142.372491
where:
bonds (distance) C4'-P energy: -28.794
bonds (distance) P-C4' energy: -25.730
flat angles C4'-P-C4' energy: -26.168
flat angles P-C4'-P energy: -14.068
tors. eta vs tors. theta energy: -47.612
Dist. restrs. and SS energy: 0.525 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 59
Temperature: 1.200000
Total energy: -514.301809 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.301809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.711572 (E_RNA)
where:
Base-Base interactions energy: -374.154
where: short stacking energy: -147.573
Base-Backbone interact. energy: -0.288
local terms energy: -140.268902
where:
bonds (distance) C4'-P energy: -24.473
bonds (distance) P-C4' energy: -23.681
flat angles C4'-P-C4' energy: -26.696
flat angles P-C4'-P energy: -18.394
tors. eta vs tors. theta energy: -47.025
Dist. restrs. and SS energy: 0.410 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 59
Temperature: 1.250000
Total energy: -470.152851 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -470.152851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -470.572201 (E_RNA)
where:
Base-Base interactions energy: -339.195
where: short stacking energy: -127.065
Base-Backbone interact. energy: 0.259
local terms energy: -132.106636
where:
bonds (distance) C4'-P energy: -22.884
bonds (distance) P-C4' energy: -27.684
flat angles C4'-P-C4' energy: -31.622
flat angles P-C4'-P energy: -11.921
tors. eta vs tors. theta energy: -37.996
Dist. restrs. and SS energy: 0.419 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.471 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 59
Temperature: 1.300000
Total energy: -436.877058 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -436.877058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -441.257173 (E_RNA)
where:
Base-Base interactions energy: -313.423
where: short stacking energy: -109.008
Base-Backbone interact. energy: -0.750
local terms energy: -127.084073
where:
bonds (distance) C4'-P energy: -20.050
bonds (distance) P-C4' energy: -21.956
flat angles C4'-P-C4' energy: -29.142
flat angles P-C4'-P energy: -20.856
tors. eta vs tors. theta energy: -35.081
Dist. restrs. and SS energy: 4.380 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 59
Temperature: 1.350000
Total energy: -398.034238 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -398.034238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -406.199695 (E_RNA)
where:
Base-Base interactions energy: -303.394
where: short stacking energy: -110.862
Base-Backbone interact. energy: -0.247
local terms energy: -102.558395
where:
bonds (distance) C4'-P energy: -14.276
bonds (distance) P-C4' energy: -17.982
flat angles C4'-P-C4' energy: -23.816
flat angles P-C4'-P energy: -18.061
tors. eta vs tors. theta energy: -28.423
Dist. restrs. and SS energy: 8.165 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 60
Temperature: 0.900000
Total energy: -555.050430 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.050430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.339125 (E_RNA)
where:
Base-Base interactions energy: -391.054
where: short stacking energy: -155.667
Base-Backbone interact. energy: -0.017
local terms energy: -164.548885
where:
bonds (distance) C4'-P energy: -29.932
bonds (distance) P-C4' energy: -30.429
flat angles C4'-P-C4' energy: -30.514
flat angles P-C4'-P energy: -24.118
tors. eta vs tors. theta energy: -49.556
Dist. restrs. and SS energy: 0.289 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.280 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 60
Temperature: 0.950000
Total energy: -558.985396 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.985396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.100875 (E_RNA)
where:
Base-Base interactions energy: -398.397
where: short stacking energy: -161.959
Base-Backbone interact. energy: -0.001
local terms energy: -160.702492
where:
bonds (distance) C4'-P energy: -25.135
bonds (distance) P-C4' energy: -29.868
flat angles C4'-P-C4' energy: -30.148
flat angles P-C4'-P energy: -24.701
tors. eta vs tors. theta energy: -50.851
Dist. restrs. and SS energy: 0.115 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 60
Temperature: 1.000000
Total energy: -534.028234 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.028234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.288654 (E_RNA)
where:
Base-Base interactions energy: -376.645
where: short stacking energy: -142.709
Base-Backbone interact. energy: -0.006
local terms energy: -157.637014
where:
bonds (distance) C4'-P energy: -29.174
bonds (distance) P-C4' energy: -25.171
flat angles C4'-P-C4' energy: -33.031
flat angles P-C4'-P energy: -25.057
tors. eta vs tors. theta energy: -45.203
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: 8
=====================================
Write number: 60
Temperature: 1.050000
Total energy: -531.454583 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.454583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.496071 (E_RNA)
where:
Base-Base interactions energy: -383.782
where: short stacking energy: -148.876
Base-Backbone interact. energy: -0.015
local terms energy: -147.698277
where:
bonds (distance) C4'-P energy: -24.405
bonds (distance) P-C4' energy: -23.984
flat angles C4'-P-C4' energy: -32.501
flat angles P-C4'-P energy: -21.267
tors. eta vs tors. theta energy: -45.542
Dist. restrs. and SS energy: 0.041 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 60
Temperature: 1.100000
Total energy: -534.394516 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.394516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.811716 (E_RNA)
where:
Base-Base interactions energy: -391.370
where: short stacking energy: -152.975
Base-Backbone interact. energy: -0.220
local terms energy: -143.221816
where:
bonds (distance) C4'-P energy: -20.102
bonds (distance) P-C4' energy: -23.742
flat angles C4'-P-C4' energy: -27.524
flat angles P-C4'-P energy: -23.616
tors. eta vs tors. theta energy: -48.236
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: 5
=====================================
Write number: 60
Temperature: 1.150000
Total energy: -474.605902 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -474.605902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -475.082775 (E_RNA)
where:
Base-Base interactions energy: -336.334
where: short stacking energy: -126.478
Base-Backbone interact. energy: 2.472
local terms energy: -141.220544
where:
bonds (distance) C4'-P energy: -32.424
bonds (distance) P-C4' energy: -26.185
flat angles C4'-P-C4' energy: -24.334
flat angles P-C4'-P energy: -22.967
tors. eta vs tors. theta energy: -35.311
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: 1
=====================================
Write number: 60
Temperature: 1.200000
Total energy: -513.775710 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.775710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.254718 (E_RNA)
where:
Base-Base interactions energy: -373.935
where: short stacking energy: -144.049
Base-Backbone interact. energy: -0.006
local terms energy: -142.503834
where:
bonds (distance) C4'-P energy: -22.956
bonds (distance) P-C4' energy: -23.764
flat angles C4'-P-C4' energy: -29.651
flat angles P-C4'-P energy: -20.961
tors. eta vs tors. theta energy: -45.172
Dist. restrs. and SS energy: 0.479 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.190 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 60
Temperature: 1.250000
Total energy: -456.103303 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -456.103303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -459.047504 (E_RNA)
where:
Base-Base interactions energy: -320.815
where: short stacking energy: -119.796
Base-Backbone interact. energy: -1.669
local terms energy: -136.563843
where:
bonds (distance) C4'-P energy: -26.915
bonds (distance) P-C4' energy: -23.784
flat angles C4'-P-C4' energy: -30.437
flat angles P-C4'-P energy: -16.927
tors. eta vs tors. theta energy: -38.501
Dist. restrs. and SS energy: 2.944 (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: 4
=====================================
Write number: 60
Temperature: 1.300000
Total energy: -438.283668 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -438.283668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -439.939178 (E_RNA)
where:
Base-Base interactions energy: -318.810
where: short stacking energy: -122.588
Base-Backbone interact. energy: -0.172
local terms energy: -120.956952
where:
bonds (distance) C4'-P energy: -24.143
bonds (distance) P-C4' energy: -25.671
flat angles C4'-P-C4' energy: -21.384
flat angles P-C4'-P energy: -13.418
tors. eta vs tors. theta energy: -36.341
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: 10, replica: 9
=====================================
Write number: 60
Temperature: 1.350000
Total energy: -434.664596 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -434.664596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -437.435037 (E_RNA)
where:
Base-Base interactions energy: -301.957
where: short stacking energy: -110.138
Base-Backbone interact. energy: -0.115
local terms energy: -135.363418
where:
bonds (distance) C4'-P energy: -25.307
bonds (distance) P-C4' energy: -22.401
flat angles C4'-P-C4' energy: -33.343
flat angles P-C4'-P energy: -24.234
tors. eta vs tors. theta energy: -30.079
Dist. restrs. and SS energy: 2.770 (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: 6
=====================================
Write number: 61
Temperature: 0.900000
Total energy: -556.441169 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.441169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.590848 (E_RNA)
where:
Base-Base interactions energy: -391.428
where: short stacking energy: -157.738
Base-Backbone interact. energy: -0.022
local terms energy: -165.141201
where:
bonds (distance) C4'-P energy: -26.915
bonds (distance) P-C4' energy: -29.147
flat angles C4'-P-C4' energy: -33.834
flat angles P-C4'-P energy: -25.316
tors. eta vs tors. theta energy: -49.929
Dist. restrs. and SS energy: 0.150 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 61
Temperature: 0.950000
Total energy: -551.624776 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.624776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.859438 (E_RNA)
where:
Base-Base interactions energy: -397.413
where: short stacking energy: -161.371
Base-Backbone interact. energy: -0.103
local terms energy: -154.344210
where:
bonds (distance) C4'-P energy: -26.931
bonds (distance) P-C4' energy: -24.862
flat angles C4'-P-C4' energy: -31.619
flat angles P-C4'-P energy: -24.611
tors. eta vs tors. theta energy: -46.321
Dist. restrs. and SS energy: 0.235 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 61
Temperature: 1.000000
Total energy: -556.900000 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.900000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.099317 (E_RNA)
where:
Base-Base interactions energy: -400.387
where: short stacking energy: -155.783
Base-Backbone interact. energy: -0.001
local terms energy: -156.710834
where:
bonds (distance) C4'-P energy: -26.158
bonds (distance) P-C4' energy: -27.477
flat angles C4'-P-C4' energy: -27.366
flat angles P-C4'-P energy: -24.686
tors. eta vs tors. theta energy: -51.023
Dist. restrs. and SS energy: 0.199 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 61
Temperature: 1.050000
Total energy: -545.895625 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.895625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.942869 (E_RNA)
where:
Base-Base interactions energy: -390.764
where: short stacking energy: -155.172
Base-Backbone interact. energy: -0.013
local terms energy: -155.304186
where:
bonds (distance) C4'-P energy: -24.785
bonds (distance) P-C4' energy: -23.471
flat angles C4'-P-C4' energy: -32.230
flat angles P-C4'-P energy: -24.214
tors. eta vs tors. theta energy: -50.603
Dist. restrs. and SS energy: 0.047 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.138 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 61
Temperature: 1.100000
Total energy: -525.882244 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.882244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.081830 (E_RNA)
where:
Base-Base interactions energy: -375.941
where: short stacking energy: -146.494
Base-Backbone interact. energy: -0.167
local terms energy: -149.973120
where:
bonds (distance) C4'-P energy: -21.718
bonds (distance) P-C4' energy: -23.381
flat angles C4'-P-C4' energy: -32.552
flat angles P-C4'-P energy: -24.019
tors. eta vs tors. theta energy: -48.303
Dist. restrs. and SS energy: 0.200 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 61
Temperature: 1.150000
Total energy: -521.834832 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.834832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.223579 (E_RNA)
where:
Base-Base interactions energy: -380.238
where: short stacking energy: -149.312
Base-Backbone interact. energy: -0.062
local terms energy: -141.923673
where:
bonds (distance) C4'-P energy: -18.506
bonds (distance) P-C4' energy: -30.323
flat angles C4'-P-C4' energy: -29.370
flat angles P-C4'-P energy: -18.271
tors. eta vs tors. theta energy: -45.453
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: 5
=====================================
Write number: 61
Temperature: 1.200000
Total energy: -464.826163 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -464.826163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -465.103223 (E_RNA)
where:
Base-Base interactions energy: -327.364
where: short stacking energy: -123.405
Base-Backbone interact. energy: -0.026
local terms energy: -137.713006
where:
bonds (distance) C4'-P energy: -23.633
bonds (distance) P-C4' energy: -27.080
flat angles C4'-P-C4' energy: -29.634
flat angles P-C4'-P energy: -23.120
tors. eta vs tors. theta energy: -34.246
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: 4
=====================================
Write number: 61
Temperature: 1.250000
Total energy: -456.543881 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -456.543881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -458.830357 (E_RNA)
where:
Base-Base interactions energy: -329.811
where: short stacking energy: -121.351
Base-Backbone interact. energy: 0.636
local terms energy: -130.920994
where:
bonds (distance) C4'-P energy: -27.528
bonds (distance) P-C4' energy: -23.782
flat angles C4'-P-C4' energy: -28.995
flat angles P-C4'-P energy: -17.538
tors. eta vs tors. theta energy: -33.078
Dist. restrs. and SS energy: 2.286 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.265 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 61
Temperature: 1.300000
Total energy: -456.257357 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -456.257357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -456.951528 (E_RNA)
where:
Base-Base interactions energy: -330.840
where: short stacking energy: -115.329
Base-Backbone interact. energy: -0.293
local terms energy: -125.818381
where:
bonds (distance) C4'-P energy: -24.738
bonds (distance) P-C4' energy: -29.925
flat angles C4'-P-C4' energy: -17.893
flat angles P-C4'-P energy: -20.473
tors. eta vs tors. theta energy: -32.789
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: 61
Temperature: 1.350000
Total energy: -431.064351 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -431.064351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -433.296249 (E_RNA)
where:
Base-Base interactions energy: -323.327
where: short stacking energy: -125.752
Base-Backbone interact. energy: 1.806
local terms energy: -111.775473
where:
bonds (distance) C4'-P energy: -14.867
bonds (distance) P-C4' energy: -22.777
flat angles C4'-P-C4' energy: -22.608
flat angles P-C4'-P energy: -15.888
tors. eta vs tors. theta energy: -35.634
Dist. restrs. and SS energy: 2.232 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 62
Temperature: 0.900000
Total energy: -552.349328 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.349328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.616814 (E_RNA)
where:
Base-Base interactions energy: -393.842
where: short stacking energy: -161.751
Base-Backbone interact. energy: -0.412
local terms energy: -162.020662
where:
bonds (distance) C4'-P energy: -23.121
bonds (distance) P-C4' energy: -33.350
flat angles C4'-P-C4' energy: -34.423
flat angles P-C4'-P energy: -20.615
tors. eta vs tors. theta energy: -50.513
Dist. restrs. and SS energy: 0.267 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.657 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 62
Temperature: 0.950000
Total energy: -551.022759 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.022759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.224636 (E_RNA)
where:
Base-Base interactions energy: -389.318
where: short stacking energy: -148.809
Base-Backbone interact. energy: -0.026
local terms energy: -161.914161
where:
bonds (distance) C4'-P energy: -26.126
bonds (distance) P-C4' energy: -31.979
flat angles C4'-P-C4' energy: -33.122
flat angles P-C4'-P energy: -21.957
tors. eta vs tors. theta energy: -48.730
Dist. restrs. and SS energy: 0.202 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.033 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 62
Temperature: 1.000000
Total energy: -548.774884 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.774884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.848801 (E_RNA)
where:
Base-Base interactions energy: -391.950
where: short stacking energy: -150.468
Base-Backbone interact. energy: -0.001
local terms energy: -156.898428
where:
bonds (distance) C4'-P energy: -24.094
bonds (distance) P-C4' energy: -28.732
flat angles C4'-P-C4' energy: -33.482
flat angles P-C4'-P energy: -21.939
tors. eta vs tors. theta energy: -48.651
Dist. restrs. and SS energy: 0.074 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 62
Temperature: 1.050000
Total energy: -539.468057 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.468057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.964131 (E_RNA)
where:
Base-Base interactions energy: -391.109
where: short stacking energy: -154.951
Base-Backbone interact. energy: -0.160
local terms energy: -148.694889
where:
bonds (distance) C4'-P energy: -28.366
bonds (distance) P-C4' energy: -19.352
flat angles C4'-P-C4' energy: -30.490
flat angles P-C4'-P energy: -22.198
tors. eta vs tors. theta energy: -48.288
Dist. restrs. and SS energy: 0.496 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 62
Temperature: 1.100000
Total energy: -532.721989 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.721989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.914970 (E_RNA)
where:
Base-Base interactions energy: -383.606
where: short stacking energy: -148.601
Base-Backbone interact. energy: 0.341
local terms energy: -150.380532
where:
bonds (distance) C4'-P energy: -30.951
bonds (distance) P-C4' energy: -24.809
flat angles C4'-P-C4' energy: -28.307
flat angles P-C4'-P energy: -17.579
tors. eta vs tors. theta energy: -48.734
Dist. restrs. and SS energy: 0.193 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.730 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 62
Temperature: 1.150000
Total energy: -517.136867 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.136867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.656761 (E_RNA)
where:
Base-Base interactions energy: -366.266
where: short stacking energy: -138.248
Base-Backbone interact. energy: -0.259
local terms energy: -152.053999
where:
bonds (distance) C4'-P energy: -28.069
bonds (distance) P-C4' energy: -29.007
flat angles C4'-P-C4' energy: -31.425
flat angles P-C4'-P energy: -19.083
tors. eta vs tors. theta energy: -44.470
Dist. restrs. and SS energy: 0.520 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.922 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 62
Temperature: 1.200000
Total energy: -465.495909 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -465.495909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -469.044393 (E_RNA)
where:
Base-Base interactions energy: -331.006
where: short stacking energy: -128.901
Base-Backbone interact. energy: 2.236
local terms energy: -140.274676
where:
bonds (distance) C4'-P energy: -26.422
bonds (distance) P-C4' energy: -28.987
flat angles C4'-P-C4' energy: -31.738
flat angles P-C4'-P energy: -15.513
tors. eta vs tors. theta energy: -37.614
Dist. restrs. and SS energy: 3.548 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 62
Temperature: 1.250000
Total energy: -464.388624 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -464.388624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -464.944736 (E_RNA)
where:
Base-Base interactions energy: -344.286
where: short stacking energy: -129.653
Base-Backbone interact. energy: -0.188
local terms energy: -120.470193
where:
bonds (distance) C4'-P energy: -19.909
bonds (distance) P-C4' energy: -17.700
flat angles C4'-P-C4' energy: -31.049
flat angles P-C4'-P energy: -19.040
tors. eta vs tors. theta energy: -32.772
Dist. restrs. and SS energy: 0.556 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 62
Temperature: 1.300000
Total energy: -442.495980 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -442.495980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -443.916420 (E_RNA)
where:
Base-Base interactions energy: -332.519
where: short stacking energy: -128.199
Base-Backbone interact. energy: 9.661
local terms energy: -121.058171
where:
bonds (distance) C4'-P energy: -26.196
bonds (distance) P-C4' energy: -17.249
flat angles C4'-P-C4' energy: -25.306
flat angles P-C4'-P energy: -16.980
tors. eta vs tors. theta energy: -35.327
Dist. restrs. and SS energy: 1.420 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 62
Temperature: 1.350000
Total energy: -473.251502 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -473.251502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -473.913690 (E_RNA)
where:
Base-Base interactions energy: -349.259
where: short stacking energy: -131.001
Base-Backbone interact. energy: -0.557
local terms energy: -124.097699
where:
bonds (distance) C4'-P energy: -27.648
bonds (distance) P-C4' energy: -11.522
flat angles C4'-P-C4' energy: -31.730
flat angles P-C4'-P energy: -15.829
tors. eta vs tors. theta energy: -37.369
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: 3
=====================================
Write number: 63
Temperature: 0.900000
Total energy: -554.448942 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.448942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.674861 (E_RNA)
where:
Base-Base interactions energy: -395.912
where: short stacking energy: -158.916
Base-Backbone interact. energy: -0.026
local terms energy: -159.034405
where:
bonds (distance) C4'-P energy: -24.305
bonds (distance) P-C4' energy: -28.100
flat angles C4'-P-C4' energy: -32.993
flat angles P-C4'-P energy: -24.516
tors. eta vs tors. theta energy: -49.120
Dist. restrs. and SS energy: 0.226 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.298 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 63
Temperature: 0.950000
Total energy: -558.823568 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.823568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.016969 (E_RNA)
where:
Base-Base interactions energy: -400.727
where: short stacking energy: -156.888
Base-Backbone interact. energy: -0.240
local terms energy: -159.235532
where:
bonds (distance) C4'-P energy: -25.733
bonds (distance) P-C4' energy: -27.671
flat angles C4'-P-C4' energy: -33.956
flat angles P-C4'-P energy: -24.875
tors. eta vs tors. theta energy: -47.000
Dist. restrs. and SS energy: 0.193 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.185 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 63
Temperature: 1.000000
Total energy: -546.862052 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.862052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.120109 (E_RNA)
where:
Base-Base interactions energy: -388.635
where: short stacking energy: -150.805
Base-Backbone interact. energy: -0.249
local terms energy: -158.235987
where:
bonds (distance) C4'-P energy: -24.988
bonds (distance) P-C4' energy: -30.247
flat angles C4'-P-C4' energy: -32.535
flat angles P-C4'-P energy: -23.950
tors. eta vs tors. theta energy: -46.517
Dist. restrs. and SS energy: 0.258 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 63
Temperature: 1.050000
Total energy: -541.725680 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.725680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.929905 (E_RNA)
where:
Base-Base interactions energy: -388.237
where: short stacking energy: -150.221
Base-Backbone interact. energy: -0.002
local terms energy: -154.092710
where:
bonds (distance) C4'-P energy: -24.250
bonds (distance) P-C4' energy: -30.433
flat angles C4'-P-C4' energy: -29.516
flat angles P-C4'-P energy: -22.666
tors. eta vs tors. theta energy: -47.228
Dist. restrs. and SS energy: 0.204 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.402 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 63
Temperature: 1.100000
Total energy: -532.578042 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.578042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.663794 (E_RNA)
where:
Base-Base interactions energy: -385.711
where: short stacking energy: -148.245
Base-Backbone interact. energy: -0.003
local terms energy: -146.950161
where:
bonds (distance) C4'-P energy: -22.338
bonds (distance) P-C4' energy: -27.480
flat angles C4'-P-C4' energy: -26.377
flat angles P-C4'-P energy: -25.716
tors. eta vs tors. theta energy: -45.039
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: 6, replica: 8
=====================================
Write number: 63
Temperature: 1.150000
Total energy: -514.550758 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.550758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.870166 (E_RNA)
where:
Base-Base interactions energy: -368.072
where: short stacking energy: -143.405
Base-Backbone interact. energy: -0.089
local terms energy: -146.709971
where:
bonds (distance) C4'-P energy: -24.946
bonds (distance) P-C4' energy: -24.205
flat angles C4'-P-C4' energy: -32.568
flat angles P-C4'-P energy: -22.121
tors. eta vs tors. theta energy: -42.870
Dist. restrs. and SS energy: 0.319 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 63
Temperature: 1.200000
Total energy: -469.742116 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -469.742116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -470.466051 (E_RNA)
where:
Base-Base interactions energy: -347.851
where: short stacking energy: -126.489
Base-Backbone interact. energy: 2.666
local terms energy: -125.281263
where:
bonds (distance) C4'-P energy: -25.014
bonds (distance) P-C4' energy: -22.998
flat angles C4'-P-C4' energy: -21.951
flat angles P-C4'-P energy: -20.191
tors. eta vs tors. theta energy: -35.128
Dist. restrs. and SS energy: 0.724 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 63
Temperature: 1.250000
Total energy: -459.659910 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -459.659910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -461.626644 (E_RNA)
where:
Base-Base interactions energy: -331.880
where: short stacking energy: -127.102
Base-Backbone interact. energy: -0.339
local terms energy: -129.407792
where:
bonds (distance) C4'-P energy: -23.440
bonds (distance) P-C4' energy: -24.021
flat angles C4'-P-C4' energy: -24.544
flat angles P-C4'-P energy: -20.743
tors. eta vs tors. theta energy: -36.661
Dist. restrs. and SS energy: 1.967 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 63
Temperature: 1.300000
Total energy: -459.041022 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -459.041022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -460.623364 (E_RNA)
where:
Base-Base interactions energy: -324.113
where: short stacking energy: -121.128
Base-Backbone interact. energy: 0.502
local terms energy: -137.748963
where:
bonds (distance) C4'-P energy: -28.221
bonds (distance) P-C4' energy: -20.519
flat angles C4'-P-C4' energy: -32.256
flat angles P-C4'-P energy: -21.241
tors. eta vs tors. theta energy: -35.512
Dist. restrs. and SS energy: 1.582 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.736 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 63
Temperature: 1.350000
Total energy: -469.212789 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -469.212789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -469.354386 (E_RNA)
where:
Base-Base interactions energy: -354.622
where: short stacking energy: -127.502
Base-Backbone interact. energy: -0.365
local terms energy: -114.367332
where:
bonds (distance) C4'-P energy: -19.264
bonds (distance) P-C4' energy: -20.375
flat angles C4'-P-C4' energy: -20.615
flat angles P-C4'-P energy: -16.819
tors. eta vs tors. theta energy: -37.294
Dist. restrs. and SS energy: 0.142 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 64
Temperature: 0.900000
Total energy: -562.647994 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.647994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.749705 (E_RNA)
where:
Base-Base interactions energy: -404.408
where: short stacking energy: -162.913
Base-Backbone interact. energy: -0.004
local terms energy: -158.337566
where:
bonds (distance) C4'-P energy: -26.668
bonds (distance) P-C4' energy: -23.549
flat angles C4'-P-C4' energy: -32.029
flat angles P-C4'-P energy: -26.029
tors. eta vs tors. theta energy: -50.062
Dist. restrs. and SS energy: 0.102 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 64
Temperature: 0.950000
Total energy: -549.186250 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.186250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.427950 (E_RNA)
where:
Base-Base interactions energy: -389.104
where: short stacking energy: -155.135
Base-Backbone interact. energy: -0.034
local terms energy: -160.290324
where:
bonds (distance) C4'-P energy: -23.887
bonds (distance) P-C4' energy: -32.043
flat angles C4'-P-C4' energy: -34.189
flat angles P-C4'-P energy: -20.990
tors. eta vs tors. theta energy: -49.181
Dist. restrs. and SS energy: 0.242 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 64
Temperature: 1.000000
Total energy: -551.685463 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.685463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.890698 (E_RNA)
where:
Base-Base interactions energy: -399.055
where: short stacking energy: -159.406
Base-Backbone interact. energy: -0.003
local terms energy: -152.833270
where:
bonds (distance) C4'-P energy: -30.483
bonds (distance) P-C4' energy: -17.636
flat angles C4'-P-C4' energy: -33.281
flat angles P-C4'-P energy: -24.937
tors. eta vs tors. theta energy: -46.497
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: 4, replica: 1
=====================================
Write number: 64
Temperature: 1.050000
Total energy: -544.232566 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.232566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.493554 (E_RNA)
where:
Base-Base interactions energy: -389.234
where: short stacking energy: -151.701
Base-Backbone interact. energy: -0.244
local terms energy: -155.170721
where:
bonds (distance) C4'-P energy: -26.914
bonds (distance) P-C4' energy: -31.334
flat angles C4'-P-C4' energy: -30.080
flat angles P-C4'-P energy: -21.838
tors. eta vs tors. theta energy: -45.004
Dist. restrs. and SS energy: 0.261 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.155 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 64
Temperature: 1.100000
Total energy: -524.126764 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.126764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.386281 (E_RNA)
where:
Base-Base interactions energy: -373.833
where: short stacking energy: -144.584
Base-Backbone interact. energy: -0.017
local terms energy: -150.536813
where:
bonds (distance) C4'-P energy: -22.343
bonds (distance) P-C4' energy: -28.822
flat angles C4'-P-C4' energy: -29.583
flat angles P-C4'-P energy: -23.503
tors. eta vs tors. theta energy: -46.286
Dist. restrs. and SS energy: 0.260 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 64
Temperature: 1.150000
Total energy: -512.700014 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.700014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.105840 (E_RNA)
where:
Base-Base interactions energy: -380.871
where: short stacking energy: -150.569
Base-Backbone interact. energy: -0.074
local terms energy: -132.161660
where:
bonds (distance) C4'-P energy: -16.658
bonds (distance) P-C4' energy: -20.663
flat angles C4'-P-C4' energy: -30.566
flat angles P-C4'-P energy: -18.268
tors. eta vs tors. theta energy: -46.006
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: 9
=====================================
Write number: 64
Temperature: 1.200000
Total energy: -447.799973 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -447.799973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -452.075850 (E_RNA)
where:
Base-Base interactions energy: -318.630
where: short stacking energy: -127.811
Base-Backbone interact. energy: -0.819
local terms energy: -132.627026
where:
bonds (distance) C4'-P energy: -27.235
bonds (distance) P-C4' energy: -20.335
flat angles C4'-P-C4' energy: -34.956
flat angles P-C4'-P energy: -20.733
tors. eta vs tors. theta energy: -29.368
Dist. restrs. and SS energy: 4.276 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 64
Temperature: 1.250000
Total energy: -432.589996 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -432.589996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -434.762076 (E_RNA)
where:
Base-Base interactions energy: -315.198
where: short stacking energy: -118.038
Base-Backbone interact. energy: -0.090
local terms energy: -119.474465
where:
bonds (distance) C4'-P energy: -27.314
bonds (distance) P-C4' energy: -19.918
flat angles C4'-P-C4' energy: -26.853
flat angles P-C4'-P energy: -14.115
tors. eta vs tors. theta energy: -31.274
Dist. restrs. and SS energy: 2.172 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 64
Temperature: 1.300000
Total energy: -486.501488 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -486.501488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -486.836347 (E_RNA)
where:
Base-Base interactions energy: -356.454
where: short stacking energy: -131.799
Base-Backbone interact. energy: -0.200
local terms energy: -130.182020
where:
bonds (distance) C4'-P energy: -18.203
bonds (distance) P-C4' energy: -24.453
flat angles C4'-P-C4' energy: -22.149
flat angles P-C4'-P energy: -26.472
tors. eta vs tors. theta energy: -38.905
Dist. restrs. and SS energy: 0.335 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 64
Temperature: 1.350000
Total energy: -436.862667 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -436.862667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -438.517706 (E_RNA)
where:
Base-Base interactions energy: -316.307
where: short stacking energy: -116.219
Base-Backbone interact. energy: 2.886
local terms energy: -126.074023
where:
bonds (distance) C4'-P energy: -24.642
bonds (distance) P-C4' energy: -24.491
flat angles C4'-P-C4' energy: -21.016
flat angles P-C4'-P energy: -22.835
tors. eta vs tors. theta energy: -33.089
Dist. restrs. and SS energy: 1.655 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.977 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 65
Temperature: 0.900000
Total energy: -563.571897 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.571897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.588232 (E_RNA)
where:
Base-Base interactions energy: -400.667
where: short stacking energy: -159.822
Base-Backbone interact. energy: -0.003
local terms energy: -162.918396
where:
bonds (distance) C4'-P energy: -28.317
bonds (distance) P-C4' energy: -23.714
flat angles C4'-P-C4' energy: -34.499
flat angles P-C4'-P energy: -27.174
tors. eta vs tors. theta energy: -49.215
Dist. restrs. and SS energy: 0.016 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 65
Temperature: 0.950000
Total energy: -549.372360 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.372360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.602148 (E_RNA)
where:
Base-Base interactions energy: -400.359
where: short stacking energy: -160.703
Base-Backbone interact. energy: -0.001
local terms energy: -149.242295
where:
bonds (distance) C4'-P energy: -22.758
bonds (distance) P-C4' energy: -22.694
flat angles C4'-P-C4' energy: -34.721
flat angles P-C4'-P energy: -22.517
tors. eta vs tors. theta energy: -46.553
Dist. restrs. and SS energy: 0.230 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 65
Temperature: 1.000000
Total energy: -549.562801 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.562801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.995750 (E_RNA)
where:
Base-Base interactions energy: -391.486
where: short stacking energy: -155.823
Base-Backbone interact. energy: -0.002
local terms energy: -158.507691
where:
bonds (distance) C4'-P energy: -27.074
bonds (distance) P-C4' energy: -28.132
flat angles C4'-P-C4' energy: -34.231
flat angles P-C4'-P energy: -23.942
tors. eta vs tors. theta energy: -45.130
Dist. restrs. and SS energy: 0.433 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 65
Temperature: 1.050000
Total energy: -540.310183 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.310183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.499630 (E_RNA)
where:
Base-Base interactions energy: -386.966
where: short stacking energy: -152.037
Base-Backbone interact. energy: 0.752
local terms energy: -155.096507
where:
bonds (distance) C4'-P energy: -27.295
bonds (distance) P-C4' energy: -23.804
flat angles C4'-P-C4' energy: -31.302
flat angles P-C4'-P energy: -23.037
tors. eta vs tors. theta energy: -49.658
Dist. restrs. and SS energy: 0.189 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.811 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 65
Temperature: 1.100000
Total energy: -538.723511 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.723511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.938945 (E_RNA)
where:
Base-Base interactions energy: -374.487
where: short stacking energy: -147.690
Base-Backbone interact. energy: -0.012
local terms energy: -164.440256
where:
bonds (distance) C4'-P energy: -26.805
bonds (distance) P-C4' energy: -30.739
flat angles C4'-P-C4' energy: -34.652
flat angles P-C4'-P energy: -26.066
tors. eta vs tors. theta energy: -46.178
Dist. restrs. and SS energy: 0.215 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 65
Temperature: 1.150000
Total energy: -521.686713 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.686713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.061276 (E_RNA)
where:
Base-Base interactions energy: -377.281
where: short stacking energy: -143.064
Base-Backbone interact. energy: -0.009
local terms energy: -144.771338
where:
bonds (distance) C4'-P energy: -21.040
bonds (distance) P-C4' energy: -28.448
flat angles C4'-P-C4' energy: -27.861
flat angles P-C4'-P energy: -20.726
tors. eta vs tors. theta energy: -46.696
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: 9
=====================================
Write number: 65
Temperature: 1.200000
Total energy: -444.377398 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -444.377398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -445.449333 (E_RNA)
where:
Base-Base interactions energy: -331.676
where: short stacking energy: -120.572
Base-Backbone interact. energy: 0.865
local terms energy: -114.638551
where:
bonds (distance) C4'-P energy: -16.960
bonds (distance) P-C4' energy: -23.886
flat angles C4'-P-C4' energy: -23.302
flat angles P-C4'-P energy: -14.419
tors. eta vs tors. theta energy: -36.072
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: 8, replica: 7
=====================================
Write number: 65
Temperature: 1.250000
Total energy: -493.328183 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -493.328183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -493.529675 (E_RNA)
where:
Base-Base interactions energy: -362.766
where: short stacking energy: -133.913
Base-Backbone interact. energy: -0.653
local terms energy: -130.110811
where:
bonds (distance) C4'-P energy: -22.676
bonds (distance) P-C4' energy: -24.000
flat angles C4'-P-C4' energy: -23.085
flat angles P-C4'-P energy: -20.253
tors. eta vs tors. theta energy: -40.097
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: 9, replica: 4
=====================================
Write number: 65
Temperature: 1.300000
Total energy: -425.091894 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -425.091894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -426.819199 (E_RNA)
where:
Base-Base interactions energy: -309.673
where: short stacking energy: -109.911
Base-Backbone interact. energy: -0.476
local terms energy: -118.980601
where:
bonds (distance) C4'-P energy: -19.271
bonds (distance) P-C4' energy: -27.320
flat angles C4'-P-C4' energy: -22.272
flat angles P-C4'-P energy: -18.731
tors. eta vs tors. theta energy: -31.387
Dist. restrs. and SS energy: 1.727 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.311 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 65
Temperature: 1.350000
Total energy: -438.978252 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -438.978252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -441.877055 (E_RNA)
where:
Base-Base interactions energy: -316.588
where: short stacking energy: -119.874
Base-Backbone interact. energy: 2.849
local terms energy: -128.137979
where:
bonds (distance) C4'-P energy: -23.618
bonds (distance) P-C4' energy: -26.616
flat angles C4'-P-C4' energy: -27.578
flat angles P-C4'-P energy: -16.728
tors. eta vs tors. theta energy: -33.598
Dist. restrs. and SS energy: 2.899 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 66
Temperature: 0.900000
Total energy: -558.066022 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.066022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.372947 (E_RNA)
where:
Base-Base interactions energy: -400.102
where: short stacking energy: -159.359
Base-Backbone interact. energy: -0.001
local terms energy: -158.306976
where:
bonds (distance) C4'-P energy: -22.696
bonds (distance) P-C4' energy: -27.484
flat angles C4'-P-C4' energy: -32.489
flat angles P-C4'-P energy: -28.840
tors. eta vs tors. theta energy: -46.797
Dist. restrs. and SS energy: 0.307 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.037 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 66
Temperature: 0.950000
Total energy: -560.350756 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.350756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.579756 (E_RNA)
where:
Base-Base interactions energy: -398.912
where: short stacking energy: -158.136
Base-Backbone interact. energy: -0.002
local terms energy: -161.665874
where:
bonds (distance) C4'-P energy: -24.158
bonds (distance) P-C4' energy: -30.781
flat angles C4'-P-C4' energy: -35.347
flat angles P-C4'-P energy: -21.830
tors. eta vs tors. theta energy: -49.550
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: 3, replica: 3
=====================================
Write number: 66
Temperature: 1.000000
Total energy: -547.378266 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.378266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.498555 (E_RNA)
where:
Base-Base interactions energy: -384.419
where: short stacking energy: -151.130
Base-Backbone interact. energy: -0.002
local terms energy: -163.077866
where:
bonds (distance) C4'-P energy: -29.866
bonds (distance) P-C4' energy: -31.886
flat angles C4'-P-C4' energy: -29.028
flat angles P-C4'-P energy: -24.702
tors. eta vs tors. theta energy: -47.596
Dist. restrs. and SS energy: 0.120 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 66
Temperature: 1.050000
Total energy: -539.288909 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.288909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.668581 (E_RNA)
where:
Base-Base interactions energy: -386.457
where: short stacking energy: -152.785
Base-Backbone interact. energy: -0.292
local terms energy: -152.919447
where:
bonds (distance) C4'-P energy: -23.893
bonds (distance) P-C4' energy: -27.875
flat angles C4'-P-C4' energy: -29.751
flat angles P-C4'-P energy: -23.500
tors. eta vs tors. theta energy: -47.900
Dist. restrs. and SS energy: 0.380 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 66
Temperature: 1.100000
Total energy: -526.689501 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.689501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.193091 (E_RNA)
where:
Base-Base interactions energy: -389.762
where: short stacking energy: -152.696
Base-Backbone interact. energy: -0.006
local terms energy: -137.425267
where:
bonds (distance) C4'-P energy: -24.171
bonds (distance) P-C4' energy: -25.153
flat angles C4'-P-C4' energy: -28.452
flat angles P-C4'-P energy: -17.577
tors. eta vs tors. theta energy: -42.072
Dist. restrs. and SS energy: 0.504 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 66
Temperature: 1.150000
Total energy: -534.148742 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.148742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.309675 (E_RNA)
where:
Base-Base interactions energy: -380.427
where: short stacking energy: -151.697
Base-Backbone interact. energy: -0.249
local terms energy: -153.633974
where:
bonds (distance) C4'-P energy: -24.947
bonds (distance) P-C4' energy: -28.859
flat angles C4'-P-C4' energy: -31.784
flat angles P-C4'-P energy: -19.453
tors. eta vs tors. theta energy: -48.591
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: 7
=====================================
Write number: 66
Temperature: 1.200000
Total energy: -495.770835 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -495.770835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -496.060259 (E_RNA)
where:
Base-Base interactions energy: -358.931
where: short stacking energy: -137.132
Base-Backbone interact. energy: -1.119
local terms energy: -136.009662
where:
bonds (distance) C4'-P energy: -20.536
bonds (distance) P-C4' energy: -24.660
flat angles C4'-P-C4' energy: -31.481
flat angles P-C4'-P energy: -18.954
tors. eta vs tors. theta energy: -40.379
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: 66
Temperature: 1.250000
Total energy: -446.563500 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -446.563500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -448.713305 (E_RNA)
where:
Base-Base interactions energy: -305.387
where: short stacking energy: -116.208
Base-Backbone interact. energy: -0.391
local terms energy: -142.935239
where:
bonds (distance) C4'-P energy: -25.499
bonds (distance) P-C4' energy: -28.582
flat angles C4'-P-C4' energy: -30.491
flat angles P-C4'-P energy: -23.346
tors. eta vs tors. theta energy: -35.016
Dist. restrs. and SS energy: 2.150 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 66
Temperature: 1.300000
Total energy: -452.688161 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -452.688161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -453.096079 (E_RNA)
where:
Base-Base interactions energy: -330.685
where: short stacking energy: -112.188
Base-Backbone interact. energy: 1.562
local terms energy: -123.972860
where:
bonds (distance) C4'-P energy: -21.247
bonds (distance) P-C4' energy: -29.176
flat angles C4'-P-C4' energy: -27.103
flat angles P-C4'-P energy: -14.250
tors. eta vs tors. theta energy: -32.198
Dist. restrs. and SS energy: 0.408 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 66
Temperature: 1.350000
Total energy: -426.621999 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -426.621999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -429.798021 (E_RNA)
where:
Base-Base interactions energy: -323.315
where: short stacking energy: -120.977
Base-Backbone interact. energy: -0.059
local terms energy: -106.423797
where:
bonds (distance) C4'-P energy: -14.871
bonds (distance) P-C4' energy: -20.817
flat angles C4'-P-C4' energy: -24.003
flat angles P-C4'-P energy: -17.552
tors. eta vs tors. theta energy: -29.181
Dist. restrs. and SS energy: 3.176 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 67
Temperature: 0.900000
Total energy: -551.848061 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.848061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.882447 (E_RNA)
where:
Base-Base interactions energy: -401.695
where: short stacking energy: -157.829
Base-Backbone interact. energy: -0.046
local terms energy: -150.618423
where:
bonds (distance) C4'-P energy: -23.719
bonds (distance) P-C4' energy: -23.841
flat angles C4'-P-C4' energy: -34.016
flat angles P-C4'-P energy: -21.743
tors. eta vs tors. theta energy: -47.300
Dist. restrs. and SS energy: 0.034 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.477 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 67
Temperature: 0.950000
Total energy: -556.223487 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.223487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.508058 (E_RNA)
where:
Base-Base interactions energy: -405.738
where: short stacking energy: -158.614
Base-Backbone interact. energy: -0.002
local terms energy: -150.768991
where:
bonds (distance) C4'-P energy: -27.659
bonds (distance) P-C4' energy: -22.762
flat angles C4'-P-C4' energy: -30.494
flat angles P-C4'-P energy: -19.741
tors. eta vs tors. theta energy: -50.113
Dist. restrs. and SS energy: 0.285 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 67
Temperature: 1.000000
Total energy: -535.419257 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.419257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.965627 (E_RNA)
where:
Base-Base interactions energy: -385.127
where: short stacking energy: -155.278
Base-Backbone interact. energy: -0.008
local terms energy: -150.830850
where:
bonds (distance) C4'-P energy: -31.473
bonds (distance) P-C4' energy: -20.211
flat angles C4'-P-C4' energy: -33.323
flat angles P-C4'-P energy: -18.758
tors. eta vs tors. theta energy: -47.065
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: 1
=====================================
Write number: 67
Temperature: 1.050000
Total energy: -540.039780 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.039780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.223437 (E_RNA)
where:
Base-Base interactions energy: -386.993
where: short stacking energy: -147.387
Base-Backbone interact. energy: 0.553
local terms energy: -154.628958
where:
bonds (distance) C4'-P energy: -29.427
bonds (distance) P-C4' energy: -25.363
flat angles C4'-P-C4' energy: -27.362
flat angles P-C4'-P energy: -25.130
tors. eta vs tors. theta energy: -47.347
Dist. restrs. and SS energy: 0.184 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.846 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 67
Temperature: 1.100000
Total energy: -539.382685 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.382685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.510210 (E_RNA)
where:
Base-Base interactions energy: -392.806
where: short stacking energy: -156.436
Base-Backbone interact. energy: -0.056
local terms energy: -147.773206
where:
bonds (distance) C4'-P energy: -21.258
bonds (distance) P-C4' energy: -25.194
flat angles C4'-P-C4' energy: -31.311
flat angles P-C4'-P energy: -22.439
tors. eta vs tors. theta energy: -47.572
Dist. restrs. and SS energy: 0.128 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.125 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 67
Temperature: 1.150000
Total energy: -501.134526 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.134526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.313986 (E_RNA)
where:
Base-Base interactions energy: -364.016
where: short stacking energy: -136.006
Base-Backbone interact. energy: -0.462
local terms energy: -138.630895
where:
bonds (distance) C4'-P energy: -24.078
bonds (distance) P-C4' energy: -27.694
flat angles C4'-P-C4' energy: -29.575
flat angles P-C4'-P energy: -16.273
tors. eta vs tors. theta energy: -41.011
Dist. restrs. and SS energy: 0.179 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.795 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 67
Temperature: 1.200000
Total energy: -513.742326 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.742326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.751842 (E_RNA)
where:
Base-Base interactions energy: -374.873
where: short stacking energy: -146.813
Base-Backbone interact. energy: -0.282
local terms energy: -138.596595
where:
bonds (distance) C4'-P energy: -17.875
bonds (distance) P-C4' energy: -20.646
flat angles C4'-P-C4' energy: -30.372
flat angles P-C4'-P energy: -22.055
tors. eta vs tors. theta energy: -47.648
Dist. restrs. and SS energy: 0.010 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 67
Temperature: 1.250000
Total energy: -432.093413 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -432.093413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -434.563031 (E_RNA)
where:
Base-Base interactions energy: -306.687
where: short stacking energy: -103.325
Base-Backbone interact. energy: 1.555
local terms energy: -129.431548
where:
bonds (distance) C4'-P energy: -25.475
bonds (distance) P-C4' energy: -26.468
flat angles C4'-P-C4' energy: -28.052
flat angles P-C4'-P energy: -20.788
tors. eta vs tors. theta energy: -28.648
Dist. restrs. and SS energy: 2.470 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 67
Temperature: 1.300000
Total energy: -461.600915 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -461.600915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -462.892771 (E_RNA)
where:
Base-Base interactions energy: -339.609
where: short stacking energy: -127.973
Base-Backbone interact. energy: 3.233
local terms energy: -126.517248
where:
bonds (distance) C4'-P energy: -20.483
bonds (distance) P-C4' energy: -17.885
flat angles C4'-P-C4' energy: -28.817
flat angles P-C4'-P energy: -22.087
tors. eta vs tors. theta energy: -37.246
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: 10, replica: 4
=====================================
Write number: 67
Temperature: 1.350000
Total energy: -408.825470 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -408.825470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -411.579828 (E_RNA)
where:
Base-Base interactions energy: -293.179
where: short stacking energy: -111.617
Base-Backbone interact. energy: -0.028
local terms energy: -118.372567
where:
bonds (distance) C4'-P energy: -21.911
bonds (distance) P-C4' energy: -26.629
flat angles C4'-P-C4' energy: -20.201
flat angles P-C4'-P energy: -19.583
tors. eta vs tors. theta energy: -30.049
Dist. restrs. and SS energy: 2.754 (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: 3
=====================================
Write number: 68
Temperature: 0.900000
Total energy: -562.328088 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.328088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.689977 (E_RNA)
where:
Base-Base interactions energy: -396.779
where: short stacking energy: -160.555
Base-Backbone interact. energy: -0.040
local terms energy: -165.870579
where:
bonds (distance) C4'-P energy: -25.014
bonds (distance) P-C4' energy: -31.876
flat angles C4'-P-C4' energy: -34.159
flat angles P-C4'-P energy: -25.525
tors. eta vs tors. theta energy: -49.297
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: 2
=====================================
Write number: 68
Temperature: 0.950000
Total energy: -549.130373 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.130373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.439291 (E_RNA)
where:
Base-Base interactions energy: -394.365
where: short stacking energy: -156.804
Base-Backbone interact. energy: -0.008
local terms energy: -155.334508
where:
bonds (distance) C4'-P energy: -24.704
bonds (distance) P-C4' energy: -27.962
flat angles C4'-P-C4' energy: -29.563
flat angles P-C4'-P energy: -24.646
tors. eta vs tors. theta energy: -48.460
Dist. restrs. and SS energy: 0.309 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.268 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 68
Temperature: 1.000000
Total energy: -544.061636 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.061636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.362054 (E_RNA)
where:
Base-Base interactions energy: -387.422
where: short stacking energy: -151.591
Base-Backbone interact. energy: 0.470
local terms energy: -158.267279
where:
bonds (distance) C4'-P energy: -26.103
bonds (distance) P-C4' energy: -32.267
flat angles C4'-P-C4' energy: -29.278
flat angles P-C4'-P energy: -23.869
tors. eta vs tors. theta energy: -46.751
Dist. restrs. and SS energy: 0.300 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.858 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 68
Temperature: 1.050000
Total energy: -531.058870 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.058870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.247003 (E_RNA)
where:
Base-Base interactions energy: -377.471
where: short stacking energy: -149.305
Base-Backbone interact. energy: -0.019
local terms energy: -153.757385
where:
bonds (distance) C4'-P energy: -24.988
bonds (distance) P-C4' energy: -27.248
flat angles C4'-P-C4' energy: -31.951
flat angles P-C4'-P energy: -24.891
tors. eta vs tors. theta energy: -44.678
Dist. restrs. and SS energy: 0.188 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 68
Temperature: 1.100000
Total energy: -507.519532 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.519532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.745564 (E_RNA)
where:
Base-Base interactions energy: -376.295
where: short stacking energy: -137.999
Base-Backbone interact. energy: -0.007
local terms energy: -131.442892
where:
bonds (distance) C4'-P energy: -22.877
bonds (distance) P-C4' energy: -21.252
flat angles C4'-P-C4' energy: -28.630
flat angles P-C4'-P energy: -19.871
tors. eta vs tors. theta energy: -38.813
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: 6, replica: 7
=====================================
Write number: 68
Temperature: 1.150000
Total energy: -509.528624 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.528624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.325061 (E_RNA)
where:
Base-Base interactions energy: -365.165
where: short stacking energy: -139.439
Base-Backbone interact. energy: 1.961
local terms energy: -147.120588
where:
bonds (distance) C4'-P energy: -28.209
bonds (distance) P-C4' energy: -24.765
flat angles C4'-P-C4' energy: -29.233
flat angles P-C4'-P energy: -21.448
tors. eta vs tors. theta energy: -43.466
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: 68
Temperature: 1.200000
Total energy: -519.531295 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.531295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.830957 (E_RNA)
where:
Base-Base interactions energy: -372.586
where: short stacking energy: -146.569
Base-Backbone interact. energy: -0.002
local terms energy: -147.243236
where:
bonds (distance) C4'-P energy: -25.740
bonds (distance) P-C4' energy: -22.242
flat angles C4'-P-C4' energy: -30.923
flat angles P-C4'-P energy: -22.471
tors. eta vs tors. theta energy: -45.867
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: 8, replica: 9
=====================================
Write number: 68
Temperature: 1.250000
Total energy: -451.099077 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -451.099077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -451.897892 (E_RNA)
where:
Base-Base interactions energy: -330.198
where: short stacking energy: -122.889
Base-Backbone interact. energy: 3.377
local terms energy: -125.076066
where:
bonds (distance) C4'-P energy: -20.433
bonds (distance) P-C4' energy: -20.945
flat angles C4'-P-C4' energy: -23.521
flat angles P-C4'-P energy: -24.978
tors. eta vs tors. theta energy: -35.199
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: 5
=====================================
Write number: 68
Temperature: 1.300000
Total energy: -459.374514 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -459.374514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -462.734963 (E_RNA)
where:
Base-Base interactions energy: -345.588
where: short stacking energy: -130.052
Base-Backbone interact. energy: -0.515
local terms energy: -116.632183
where:
bonds (distance) C4'-P energy: -14.184
bonds (distance) P-C4' energy: -22.900
flat angles C4'-P-C4' energy: -31.425
flat angles P-C4'-P energy: -10.969
tors. eta vs tors. theta energy: -37.155
Dist. restrs. and SS energy: 3.360 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 68
Temperature: 1.350000
Total energy: -401.413077 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -401.413077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -404.627525 (E_RNA)
where:
Base-Base interactions energy: -302.527
where: short stacking energy: -117.559
Base-Backbone interact. energy: -0.129
local terms energy: -102.054511
where:
bonds (distance) C4'-P energy: -22.532
bonds (distance) P-C4' energy: -18.233
flat angles C4'-P-C4' energy: -19.805
flat angles P-C4'-P energy: -10.619
tors. eta vs tors. theta energy: -30.866
Dist. restrs. and SS energy: 3.214 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.083 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 69
Temperature: 0.900000
Total energy: -565.090604 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.090604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.356311 (E_RNA)
where:
Base-Base interactions energy: -402.557
where: short stacking energy: -160.743
Base-Backbone interact. energy: -0.026
local terms energy: -162.773459
where:
bonds (distance) C4'-P energy: -26.948
bonds (distance) P-C4' energy: -32.682
flat angles C4'-P-C4' energy: -35.313
flat angles P-C4'-P energy: -19.054
tors. eta vs tors. theta energy: -48.776
Dist. restrs. and SS energy: 0.266 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 69
Temperature: 0.950000
Total energy: -545.889833 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.889833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.183887 (E_RNA)
where:
Base-Base interactions energy: -388.872
where: short stacking energy: -152.624
Base-Backbone interact. energy: -0.001
local terms energy: -157.311017
where:
bonds (distance) C4'-P energy: -25.598
bonds (distance) P-C4' energy: -25.811
flat angles C4'-P-C4' energy: -31.741
flat angles P-C4'-P energy: -25.481
tors. eta vs tors. theta energy: -48.680
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: 69
Temperature: 1.000000
Total energy: -548.388369 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.388369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.708408 (E_RNA)
where:
Base-Base interactions energy: -389.979
where: short stacking energy: -154.751
Base-Backbone interact. energy: -0.003
local terms energy: -158.726614
where:
bonds (distance) C4'-P energy: -28.376
bonds (distance) P-C4' energy: -29.295
flat angles C4'-P-C4' energy: -32.015
flat angles P-C4'-P energy: -23.145
tors. eta vs tors. theta energy: -45.896
Dist. restrs. and SS energy: 0.320 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 69
Temperature: 1.050000
Total energy: -535.683852 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.683852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.903665 (E_RNA)
where:
Base-Base interactions energy: -381.895
where: short stacking energy: -151.878
Base-Backbone interact. energy: 0.391
local terms energy: -154.399330
where:
bonds (distance) C4'-P energy: -24.441
bonds (distance) P-C4' energy: -29.528
flat angles C4'-P-C4' energy: -30.344
flat angles P-C4'-P energy: -21.569
tors. eta vs tors. theta energy: -48.518
Dist. restrs. and SS energy: 0.220 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 69
Temperature: 1.100000
Total energy: -514.677151 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.677151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.981924 (E_RNA)
where:
Base-Base interactions energy: -369.167
where: short stacking energy: -142.910
Base-Backbone interact. energy: -0.319
local terms energy: -145.496374
where:
bonds (distance) C4'-P energy: -32.321
bonds (distance) P-C4' energy: -23.044
flat angles C4'-P-C4' energy: -22.685
flat angles P-C4'-P energy: -22.354
tors. eta vs tors. theta energy: -45.093
Dist. restrs. and SS energy: 0.305 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 69
Temperature: 1.150000
Total energy: -519.741600 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.741600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.979473 (E_RNA)
where:
Base-Base interactions energy: -371.973
where: short stacking energy: -146.507
Base-Backbone interact. energy: -0.060
local terms energy: -148.244444
where:
bonds (distance) C4'-P energy: -21.871
bonds (distance) P-C4' energy: -26.351
flat angles C4'-P-C4' energy: -33.209
flat angles P-C4'-P energy: -23.172
tors. eta vs tors. theta energy: -43.641
Dist. restrs. and SS energy: 0.238 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.298 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 69
Temperature: 1.200000
Total energy: -494.845898 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -494.845898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -495.201771 (E_RNA)
where:
Base-Base interactions energy: -363.843
where: short stacking energy: -138.868
Base-Backbone interact. energy: -0.212
local terms energy: -131.147204
where:
bonds (distance) C4'-P energy: -24.393
bonds (distance) P-C4' energy: -24.970
flat angles C4'-P-C4' energy: -25.351
flat angles P-C4'-P energy: -15.554
tors. eta vs tors. theta energy: -40.879
Dist. restrs. and SS energy: 0.356 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 69
Temperature: 1.250000
Total energy: -472.065682 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -472.065682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -472.975973 (E_RNA)
where:
Base-Base interactions energy: -338.421
where: short stacking energy: -128.915
Base-Backbone interact. energy: -1.103
local terms energy: -133.451513
where:
bonds (distance) C4'-P energy: -25.146
bonds (distance) P-C4' energy: -30.449
flat angles C4'-P-C4' energy: -28.348
flat angles P-C4'-P energy: -15.671
tors. eta vs tors. theta energy: -33.838
Dist. restrs. and SS energy: 0.910 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 69
Temperature: 1.300000
Total energy: -431.406575 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -431.406575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -434.487324 (E_RNA)
where:
Base-Base interactions energy: -320.058
where: short stacking energy: -117.875
Base-Backbone interact. energy: 1.537
local terms energy: -115.967177
where:
bonds (distance) C4'-P energy: -20.620
bonds (distance) P-C4' energy: -17.099
flat angles C4'-P-C4' energy: -28.633
flat angles P-C4'-P energy: -17.662
tors. eta vs tors. theta energy: -31.953
Dist. restrs. and SS energy: 3.081 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 69
Temperature: 1.350000
Total energy: -408.933526 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -408.933526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -413.430955 (E_RNA)
where:
Base-Base interactions energy: -294.683
where: short stacking energy: -116.493
Base-Backbone interact. energy: -0.526
local terms energy: -118.221291
where:
bonds (distance) C4'-P energy: -21.092
bonds (distance) P-C4' energy: -24.795
flat angles C4'-P-C4' energy: -24.008
flat angles P-C4'-P energy: -14.325
tors. eta vs tors. theta energy: -34.001
Dist. restrs. and SS energy: 4.497 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 70
Temperature: 0.900000
Total energy: -560.152706 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.152706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.345634 (E_RNA)
where:
Base-Base interactions energy: -398.564
where: short stacking energy: -156.071
Base-Backbone interact. energy: -0.568
local terms energy: -161.213630
where:
bonds (distance) C4'-P energy: -28.973
bonds (distance) P-C4' energy: -25.025
flat angles C4'-P-C4' energy: -32.593
flat angles P-C4'-P energy: -28.142
tors. eta vs tors. theta energy: -46.481
Dist. restrs. and SS energy: 0.193 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 70
Temperature: 0.950000
Total energy: -544.348602 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.348602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.949303 (E_RNA)
where:
Base-Base interactions energy: -388.703
where: short stacking energy: -152.839
Base-Backbone interact. energy: -0.165
local terms energy: -156.080930
where:
bonds (distance) C4'-P energy: -25.023
bonds (distance) P-C4' energy: -32.774
flat angles C4'-P-C4' energy: -31.562
flat angles P-C4'-P energy: -18.574
tors. eta vs tors. theta energy: -48.147
Dist. restrs. and SS energy: 0.601 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 70
Temperature: 1.000000
Total energy: -552.612979 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.612979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.745432 (E_RNA)
where:
Base-Base interactions energy: -394.724
where: short stacking energy: -161.838
Base-Backbone interact. energy: -0.002
local terms energy: -158.019312
where:
bonds (distance) C4'-P energy: -25.242
bonds (distance) P-C4' energy: -27.611
flat angles C4'-P-C4' energy: -32.179
flat angles P-C4'-P energy: -21.248
tors. eta vs tors. theta energy: -51.739
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: 2
=====================================
Write number: 70
Temperature: 1.050000
Total energy: -545.992198 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.992198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.299771 (E_RNA)
where:
Base-Base interactions energy: -393.380
where: short stacking energy: -155.313
Base-Backbone interact. energy: -0.042
local terms energy: -153.391007
where:
bonds (distance) C4'-P energy: -22.708
bonds (distance) P-C4' energy: -29.767
flat angles C4'-P-C4' energy: -30.487
flat angles P-C4'-P energy: -24.510
tors. eta vs tors. theta energy: -45.919
Dist. restrs. and SS energy: 0.308 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.513 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 70
Temperature: 1.100000
Total energy: -516.045705 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.045705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.727779 (E_RNA)
where:
Base-Base interactions energy: -373.289
where: short stacking energy: -142.869
Base-Backbone interact. energy: -0.005
local terms energy: -143.433879
where:
bonds (distance) C4'-P energy: -17.863
bonds (distance) P-C4' energy: -31.080
flat angles C4'-P-C4' energy: -32.374
flat angles P-C4'-P energy: -16.620
tors. eta vs tors. theta energy: -45.497
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: 10
=====================================
Write number: 70
Temperature: 1.150000
Total energy: -517.987133 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.987133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.422086 (E_RNA)
where:
Base-Base interactions energy: -374.023
where: short stacking energy: -138.703
Base-Backbone interact. energy: -0.046
local terms energy: -144.353014
where:
bonds (distance) C4'-P energy: -22.210
bonds (distance) P-C4' energy: -27.137
flat angles C4'-P-C4' energy: -28.653
flat angles P-C4'-P energy: -22.056
tors. eta vs tors. theta energy: -44.297
Dist. restrs. and SS energy: 0.435 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 70
Temperature: 1.200000
Total energy: -497.477441 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -497.477441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -497.979823 (E_RNA)
where:
Base-Base interactions energy: -367.200
where: short stacking energy: -145.443
Base-Backbone interact. energy: -0.267
local terms energy: -130.512651
where:
bonds (distance) C4'-P energy: -23.913
bonds (distance) P-C4' energy: -18.059
flat angles C4'-P-C4' energy: -26.707
flat angles P-C4'-P energy: -19.946
tors. eta vs tors. theta energy: -41.888
Dist. restrs. and SS energy: 0.502 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 70
Temperature: 1.250000
Total energy: -462.607588 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -462.607588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -463.364462 (E_RNA)
where:
Base-Base interactions energy: -346.962
where: short stacking energy: -129.602
Base-Backbone interact. energy: -0.376
local terms energy: -116.026735
where:
bonds (distance) C4'-P energy: -16.641
bonds (distance) P-C4' energy: -24.873
flat angles C4'-P-C4' energy: -23.841
flat angles P-C4'-P energy: -9.682
tors. eta vs tors. theta energy: -40.990
Dist. restrs. and SS energy: 0.757 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 70
Temperature: 1.300000
Total energy: -465.352226 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -465.352226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -466.438786 (E_RNA)
where:
Base-Base interactions energy: -341.257
where: short stacking energy: -127.939
Base-Backbone interact. energy: 1.455
local terms energy: -126.636640
where:
bonds (distance) C4'-P energy: -24.392
bonds (distance) P-C4' energy: -19.206
flat angles C4'-P-C4' energy: -27.984
flat angles P-C4'-P energy: -16.601
tors. eta vs tors. theta energy: -38.454
Dist. restrs. and SS energy: 1.087 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 70
Temperature: 1.350000
Total energy: -423.389811 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -423.389811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -428.160483 (E_RNA)
where:
Base-Base interactions energy: -300.039
where: short stacking energy: -109.860
Base-Backbone interact. energy: -0.026
local terms energy: -128.095457
where:
bonds (distance) C4'-P energy: -25.812
bonds (distance) P-C4' energy: -30.551
flat angles C4'-P-C4' energy: -25.877
flat angles P-C4'-P energy: -15.823
tors. eta vs tors. theta energy: -30.033
Dist. restrs. and SS energy: 4.771 (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: 3
=====================================
Write number: 71
Temperature: 0.900000
Total energy: -551.523525 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.523525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.639731 (E_RNA)
where:
Base-Base interactions energy: -397.463
where: short stacking energy: -154.537
Base-Backbone interact. energy: -0.021
local terms energy: -154.155781
where:
bonds (distance) C4'-P energy: -24.804
bonds (distance) P-C4' energy: -27.012
flat angles C4'-P-C4' energy: -30.927
flat angles P-C4'-P energy: -24.014
tors. eta vs tors. theta energy: -47.400
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: 2, replica: 6
=====================================
Write number: 71
Temperature: 0.950000
Total energy: -553.365889 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.365889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.565322 (E_RNA)
where:
Base-Base interactions energy: -394.236
where: short stacking energy: -158.098
Base-Backbone interact. energy: -0.002
local terms energy: -159.327380
where:
bonds (distance) C4'-P energy: -28.913
bonds (distance) P-C4' energy: -26.568
flat angles C4'-P-C4' energy: -30.209
flat angles P-C4'-P energy: -23.835
tors. eta vs tors. theta energy: -49.802
Dist. restrs. and SS energy: 0.199 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 71
Temperature: 1.000000
Total energy: -544.489010 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.489010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.768350 (E_RNA)
where:
Base-Base interactions energy: -391.987
where: short stacking energy: -154.124
Base-Backbone interact. energy: -0.039
local terms energy: -152.741913
where:
bonds (distance) C4'-P energy: -20.226
bonds (distance) P-C4' energy: -31.642
flat angles C4'-P-C4' energy: -27.216
flat angles P-C4'-P energy: -24.672
tors. eta vs tors. theta energy: -48.986
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: 71
Temperature: 1.050000
Total energy: -519.858183 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.858183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.193805 (E_RNA)
where:
Base-Base interactions energy: -373.288
where: short stacking energy: -146.379
Base-Backbone interact. energy: -0.027
local terms energy: -147.152541
where:
bonds (distance) C4'-P energy: -27.929
bonds (distance) P-C4' energy: -25.763
flat angles C4'-P-C4' energy: -26.964
flat angles P-C4'-P energy: -20.790
tors. eta vs tors. theta energy: -45.707
Dist. restrs. and SS energy: 0.336 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.274 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 71
Temperature: 1.100000
Total energy: -529.740586 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.740586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.797616 (E_RNA)
where:
Base-Base interactions energy: -386.399
where: short stacking energy: -152.908
Base-Backbone interact. energy: -0.012
local terms energy: -143.451629
where:
bonds (distance) C4'-P energy: -17.284
bonds (distance) P-C4' energy: -25.145
flat angles C4'-P-C4' energy: -29.311
flat angles P-C4'-P energy: -23.836
tors. eta vs tors. theta energy: -47.875
Dist. restrs. and SS energy: 0.057 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.065 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 71
Temperature: 1.150000
Total energy: -500.025949 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.025949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.298695 (E_RNA)
where:
Base-Base interactions energy: -359.685
where: short stacking energy: -135.746
Base-Backbone interact. energy: -0.390
local terms energy: -140.223165
where:
bonds (distance) C4'-P energy: -23.565
bonds (distance) P-C4' energy: -20.647
flat angles C4'-P-C4' energy: -31.794
flat angles P-C4'-P energy: -26.202
tors. eta vs tors. theta energy: -38.015
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: 7, replica: 10
=====================================
Write number: 71
Temperature: 1.200000
Total energy: -513.383878 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.383878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.436277 (E_RNA)
where:
Base-Base interactions energy: -373.348
where: short stacking energy: -144.735
Base-Backbone interact. energy: -0.011
local terms energy: -140.076982
where:
bonds (distance) C4'-P energy: -20.321
bonds (distance) P-C4' energy: -24.306
flat angles C4'-P-C4' energy: -27.238
flat angles P-C4'-P energy: -18.373
tors. eta vs tors. theta energy: -49.839
Dist. restrs. and SS energy: 0.052 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 71
Temperature: 1.250000
Total energy: -458.665806 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -458.665806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -459.020211 (E_RNA)
where:
Base-Base interactions energy: -334.111
where: short stacking energy: -120.508
Base-Backbone interact. energy: -0.814
local terms energy: -124.095409
where:
bonds (distance) C4'-P energy: -18.736
bonds (distance) P-C4' energy: -20.402
flat angles C4'-P-C4' energy: -29.320
flat angles P-C4'-P energy: -20.914
tors. eta vs tors. theta energy: -34.723
Dist. restrs. and SS energy: 0.354 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 71
Temperature: 1.300000
Total energy: -452.417951 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -452.417951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -453.534169 (E_RNA)
where:
Base-Base interactions energy: -325.027
where: short stacking energy: -124.937
Base-Backbone interact. energy: 0.918
local terms energy: -129.425318
where:
bonds (distance) C4'-P energy: -22.752
bonds (distance) P-C4' energy: -17.755
flat angles C4'-P-C4' energy: -31.244
flat angles P-C4'-P energy: -21.955
tors. eta vs tors. theta energy: -35.720
Dist. restrs. and SS energy: 1.116 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 71
Temperature: 1.350000
Total energy: -396.323971 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -396.323971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -398.331091 (E_RNA)
where:
Base-Base interactions energy: -304.706
where: short stacking energy: -107.434
Base-Backbone interact. energy: 0.492
local terms energy: -94.117450
where:
bonds (distance) C4'-P energy: -23.940
bonds (distance) P-C4' energy: -22.730
flat angles C4'-P-C4' energy: -11.509
flat angles P-C4'-P energy: -8.057
tors. eta vs tors. theta energy: -27.881
Dist. restrs. and SS energy: 2.007 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 72
Temperature: 0.900000
Total energy: -560.501653 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.501653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.570879 (E_RNA)
where:
Base-Base interactions energy: -398.643
where: short stacking energy: -158.241
Base-Backbone interact. energy: -0.246
local terms energy: -161.682528
where:
bonds (distance) C4'-P energy: -23.825
bonds (distance) P-C4' energy: -29.959
flat angles C4'-P-C4' energy: -33.206
flat angles P-C4'-P energy: -24.507
tors. eta vs tors. theta energy: -50.186
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: 72
Temperature: 0.950000
Total energy: -542.481017 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.481017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.615064 (E_RNA)
where:
Base-Base interactions energy: -398.040
where: short stacking energy: -155.980
Base-Backbone interact. energy: -0.055
local terms energy: -144.834358
where:
bonds (distance) C4'-P energy: -24.771
bonds (distance) P-C4' energy: -24.286
flat angles C4'-P-C4' energy: -29.449
flat angles P-C4'-P energy: -19.203
tors. eta vs tors. theta energy: -47.126
Dist. restrs. and SS energy: 0.134 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.314 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 72
Temperature: 1.000000
Total energy: -556.562156 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.562156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.651726 (E_RNA)
where:
Base-Base interactions energy: -393.241
where: short stacking energy: -155.082
Base-Backbone interact. energy: -0.001
local terms energy: -163.409783
where:
bonds (distance) C4'-P energy: -23.494
bonds (distance) P-C4' energy: -29.519
flat angles C4'-P-C4' energy: -34.395
flat angles P-C4'-P energy: -27.117
tors. eta vs tors. theta energy: -48.886
Dist. restrs. and SS energy: 0.090 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 72
Temperature: 1.050000
Total energy: -530.416237 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.416237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.464610 (E_RNA)
where:
Base-Base interactions energy: -386.052
where: short stacking energy: -152.042
Base-Backbone interact. energy: -0.228
local terms energy: -144.184520
where:
bonds (distance) C4'-P energy: -20.018
bonds (distance) P-C4' energy: -27.506
flat angles C4'-P-C4' energy: -26.124
flat angles P-C4'-P energy: -22.265
tors. eta vs tors. theta energy: -48.271
Dist. restrs. and SS energy: 0.048 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 72
Temperature: 1.100000
Total energy: -505.342387 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.342387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.481310 (E_RNA)
where:
Base-Base interactions energy: -379.826
where: short stacking energy: -146.049
Base-Backbone interact. energy: -0.337
local terms energy: -125.318240
where:
bonds (distance) C4'-P energy: -20.629
bonds (distance) P-C4' energy: -21.366
flat angles C4'-P-C4' energy: -25.426
flat angles P-C4'-P energy: -17.480
tors. eta vs tors. theta energy: -40.417
Dist. restrs. and SS energy: 0.139 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 72
Temperature: 1.150000
Total energy: -522.071255 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.071255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.506689 (E_RNA)
where:
Base-Base interactions energy: -380.640
where: short stacking energy: -151.230
Base-Backbone interact. energy: -0.246
local terms energy: -141.682213
where:
bonds (distance) C4'-P energy: -13.384
bonds (distance) P-C4' energy: -29.002
flat angles C4'-P-C4' energy: -31.467
flat angles P-C4'-P energy: -21.482
tors. eta vs tors. theta energy: -46.347
Dist. restrs. and SS energy: 0.435 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.061 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 72
Temperature: 1.200000
Total energy: -504.456335 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.456335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.888696 (E_RNA)
where:
Base-Base interactions energy: -378.389
where: short stacking energy: -147.786
Base-Backbone interact. energy: -0.007
local terms energy: -126.492046
where:
bonds (distance) C4'-P energy: -14.738
bonds (distance) P-C4' energy: -21.320
flat angles C4'-P-C4' energy: -29.235
flat angles P-C4'-P energy: -16.670
tors. eta vs tors. theta energy: -44.529
Dist. restrs. and SS energy: 0.432 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 72
Temperature: 1.250000
Total energy: -448.317225 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -448.317225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -448.995721 (E_RNA)
where:
Base-Base interactions energy: -315.539
where: short stacking energy: -116.283
Base-Backbone interact. energy: -1.306
local terms energy: -132.151003
where:
bonds (distance) C4'-P energy: -26.327
bonds (distance) P-C4' energy: -15.607
flat angles C4'-P-C4' energy: -31.767
flat angles P-C4'-P energy: -23.243
tors. eta vs tors. theta energy: -35.207
Dist. restrs. and SS energy: 0.678 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 72
Temperature: 1.300000
Total energy: -433.146630 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -433.146630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -435.475412 (E_RNA)
where:
Base-Base interactions energy: -307.233
where: short stacking energy: -114.266
Base-Backbone interact. energy: -1.036
local terms energy: -127.206635
where:
bonds (distance) C4'-P energy: -21.589
bonds (distance) P-C4' energy: -23.777
flat angles C4'-P-C4' energy: -25.492
flat angles P-C4'-P energy: -20.554
tors. eta vs tors. theta energy: -35.794
Dist. restrs. and SS energy: 2.329 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 72
Temperature: 1.350000
Total energy: -413.777151 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -413.777151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -420.624559 (E_RNA)
where:
Base-Base interactions energy: -285.677
where: short stacking energy: -106.856
Base-Backbone interact. energy: -0.301
local terms energy: -134.646508
where:
bonds (distance) C4'-P energy: -25.663
bonds (distance) P-C4' energy: -27.798
flat angles C4'-P-C4' energy: -30.858
flat angles P-C4'-P energy: -16.401
tors. eta vs tors. theta energy: -33.927
Dist. restrs. and SS energy: 6.847 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 73
Temperature: 0.900000
Total energy: -571.410292 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -571.410292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -571.848262 (E_RNA)
where:
Base-Base interactions energy: -401.461
where: short stacking energy: -165.357
Base-Backbone interact. energy: -0.001
local terms energy: -170.386873
where:
bonds (distance) C4'-P energy: -31.952
bonds (distance) P-C4' energy: -27.306
flat angles C4'-P-C4' energy: -34.796
flat angles P-C4'-P energy: -23.527
tors. eta vs tors. theta energy: -52.806
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: 73
Temperature: 0.950000
Total energy: -557.587098 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.587098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.031414 (E_RNA)
where:
Base-Base interactions energy: -396.466
where: short stacking energy: -156.607
Base-Backbone interact. energy: -0.001
local terms energy: -161.564882
where:
bonds (distance) C4'-P energy: -21.626
bonds (distance) P-C4' energy: -28.750
flat angles C4'-P-C4' energy: -34.637
flat angles P-C4'-P energy: -27.469
tors. eta vs tors. theta energy: -49.082
Dist. restrs. and SS energy: 0.444 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 73
Temperature: 1.000000
Total energy: -549.573780 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.573780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.008307 (E_RNA)
where:
Base-Base interactions energy: -393.127
where: short stacking energy: -155.361
Base-Backbone interact. energy: -0.239
local terms energy: -156.641499
where:
bonds (distance) C4'-P energy: -26.137
bonds (distance) P-C4' energy: -27.265
flat angles C4'-P-C4' energy: -32.472
flat angles P-C4'-P energy: -21.083
tors. eta vs tors. theta energy: -49.685
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: 8
=====================================
Write number: 73
Temperature: 1.050000
Total energy: -529.804523 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.804523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.940244 (E_RNA)
where:
Base-Base interactions energy: -383.546
where: short stacking energy: -148.424
Base-Backbone interact. energy: -0.758
local terms energy: -145.635434
where:
bonds (distance) C4'-P energy: -21.866
bonds (distance) P-C4' energy: -29.213
flat angles C4'-P-C4' energy: -28.371
flat angles P-C4'-P energy: -23.448
tors. eta vs tors. theta energy: -42.736
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: 7
=====================================
Write number: 73
Temperature: 1.100000
Total energy: -521.676805 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.676805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.930955 (E_RNA)
where:
Base-Base interactions energy: -379.696
where: short stacking energy: -144.516
Base-Backbone interact. energy: -0.592
local terms energy: -142.555116
where:
bonds (distance) C4'-P energy: -19.853
bonds (distance) P-C4' energy: -27.811
flat angles C4'-P-C4' energy: -28.416
flat angles P-C4'-P energy: -24.690
tors. eta vs tors. theta energy: -41.785
Dist. restrs. and SS energy: 0.254 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.912 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 73
Temperature: 1.150000
Total energy: -529.694420 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.694420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.123187 (E_RNA)
where:
Base-Base interactions energy: -375.190
where: short stacking energy: -144.729
Base-Backbone interact. energy: -0.002
local terms energy: -155.929194
where:
bonds (distance) C4'-P energy: -29.589
bonds (distance) P-C4' energy: -26.913
flat angles C4'-P-C4' energy: -37.161
flat angles P-C4'-P energy: -15.149
tors. eta vs tors. theta energy: -47.117
Dist. restrs. and SS energy: 0.429 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.998 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 73
Temperature: 1.200000
Total energy: -520.035629 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.035629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.593030 (E_RNA)
where:
Base-Base interactions energy: -366.119
where: short stacking energy: -143.405
Base-Backbone interact. energy: -0.575
local terms energy: -154.134255
where:
bonds (distance) C4'-P energy: -22.884
bonds (distance) P-C4' energy: -27.707
flat angles C4'-P-C4' energy: -29.526
flat angles P-C4'-P energy: -23.434
tors. eta vs tors. theta energy: -50.583
Dist. restrs. and SS energy: 0.557 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.235 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 73
Temperature: 1.250000
Total energy: -434.863692 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -434.863692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -437.259747 (E_RNA)
where:
Base-Base interactions energy: -313.945
where: short stacking energy: -115.156
Base-Backbone interact. energy: 1.762
local terms energy: -125.076594
where:
bonds (distance) C4'-P energy: -16.666
bonds (distance) P-C4' energy: -28.707
flat angles C4'-P-C4' energy: -27.394
flat angles P-C4'-P energy: -19.605
tors. eta vs tors. theta energy: -32.705
Dist. restrs. and SS energy: 2.396 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 73
Temperature: 1.300000
Total energy: -443.736982 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -443.736982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -447.909099 (E_RNA)
where:
Base-Base interactions energy: -319.579
where: short stacking energy: -111.169
Base-Backbone interact. energy: -0.568
local terms energy: -127.762216
where:
bonds (distance) C4'-P energy: -24.392
bonds (distance) P-C4' energy: -31.455
flat angles C4'-P-C4' energy: -24.010
flat angles P-C4'-P energy: -18.895
tors. eta vs tors. theta energy: -29.011
Dist. restrs. and SS energy: 4.172 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 73
Temperature: 1.350000
Total energy: -393.512628 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -393.512628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -407.349641 (E_RNA)
where:
Base-Base interactions energy: -280.072
where: short stacking energy: -109.290
Base-Backbone interact. energy: -0.369
local terms energy: -128.099372
where:
bonds (distance) C4'-P energy: -28.254
bonds (distance) P-C4' energy: -25.621
flat angles C4'-P-C4' energy: -25.014
flat angles P-C4'-P energy: -16.668
tors. eta vs tors. theta energy: -32.542
Dist. restrs. and SS energy: 13.837 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.190 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 74
Temperature: 0.900000
Total energy: -559.878136 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.878136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.960572 (E_RNA)
where:
Base-Base interactions energy: -395.625
where: short stacking energy: -155.435
Base-Backbone interact. energy: -0.241
local terms energy: -165.367918
where:
bonds (distance) C4'-P energy: -29.473
bonds (distance) P-C4' energy: -22.859
flat angles C4'-P-C4' energy: -33.548
flat angles P-C4'-P energy: -29.515
tors. eta vs tors. theta energy: -49.973
Dist. restrs. and SS energy: 0.082 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.274 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 74
Temperature: 0.950000
Total energy: -555.907891 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.907891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.207860 (E_RNA)
where:
Base-Base interactions energy: -393.284
where: short stacking energy: -159.414
Base-Backbone interact. energy: -0.035
local terms energy: -162.888964
where:
bonds (distance) C4'-P energy: -23.887
bonds (distance) P-C4' energy: -32.996
flat angles C4'-P-C4' energy: -31.733
flat angles P-C4'-P energy: -26.324
tors. eta vs tors. theta energy: -47.949
Dist. restrs. and SS energy: 0.300 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 74
Temperature: 1.000000
Total energy: -533.400367 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.400367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.620985 (E_RNA)
where:
Base-Base interactions energy: -381.029
where: short stacking energy: -144.797
Base-Backbone interact. energy: -0.012
local terms energy: -152.579711
where:
bonds (distance) C4'-P energy: -25.551
bonds (distance) P-C4' energy: -25.358
flat angles C4'-P-C4' energy: -33.403
flat angles P-C4'-P energy: -22.057
tors. eta vs tors. theta energy: -46.211
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: 4, replica: 3
=====================================
Write number: 74
Temperature: 1.050000
Total energy: -547.227705 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.227705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.821364 (E_RNA)
where:
Base-Base interactions energy: -383.188
where: short stacking energy: -154.173
Base-Backbone interact. energy: -0.045
local terms energy: -165.475836
where:
bonds (distance) C4'-P energy: -32.727
bonds (distance) P-C4' energy: -26.343
flat angles C4'-P-C4' energy: -32.460
flat angles P-C4'-P energy: -26.705
tors. eta vs tors. theta energy: -47.241
Dist. restrs. and SS energy: 0.594 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.888 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 74
Temperature: 1.100000
Total energy: -531.253485 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.253485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.441103 (E_RNA)
where:
Base-Base interactions energy: -383.954
where: short stacking energy: -151.852
Base-Backbone interact. energy: -0.322
local terms energy: -147.165434
where:
bonds (distance) C4'-P energy: -23.702
bonds (distance) P-C4' energy: -24.074
flat angles C4'-P-C4' energy: -26.741
flat angles P-C4'-P energy: -25.323
tors. eta vs tors. theta energy: -47.325
Dist. restrs. and SS energy: 0.188 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 74
Temperature: 1.150000
Total energy: -508.795101 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.795101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.214631 (E_RNA)
where:
Base-Base interactions energy: -370.536
where: short stacking energy: -141.294
Base-Backbone interact. energy: 0.277
local terms energy: -138.955786
where:
bonds (distance) C4'-P energy: -24.518
bonds (distance) P-C4' energy: -27.482
flat angles C4'-P-C4' energy: -29.708
flat angles P-C4'-P energy: -17.264
tors. eta vs tors. theta energy: -39.983
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: 10
=====================================
Write number: 74
Temperature: 1.200000
Total energy: -514.234522 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.234522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.478902 (E_RNA)
where:
Base-Base interactions energy: -370.006
where: short stacking energy: -139.611
Base-Backbone interact. energy: -0.133
local terms energy: -144.340540
where:
bonds (distance) C4'-P energy: -23.196
bonds (distance) P-C4' energy: -25.612
flat angles C4'-P-C4' energy: -25.320
flat angles P-C4'-P energy: -24.044
tors. eta vs tors. theta energy: -46.169
Dist. restrs. and SS energy: 0.244 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 74
Temperature: 1.250000
Total energy: -445.684699 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -445.684699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -448.966066 (E_RNA)
where:
Base-Base interactions energy: -321.092
where: short stacking energy: -115.287
Base-Backbone interact. energy: -2.052
local terms energy: -125.821450
where:
bonds (distance) C4'-P energy: -21.184
bonds (distance) P-C4' energy: -28.834
flat angles C4'-P-C4' energy: -24.815
flat angles P-C4'-P energy: -19.936
tors. eta vs tors. theta energy: -31.052
Dist. restrs. and SS energy: 3.281 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 74
Temperature: 1.300000
Total energy: -459.191207 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -459.191207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -460.293271 (E_RNA)
where:
Base-Base interactions energy: -330.439
where: short stacking energy: -117.702
Base-Backbone interact. energy: 0.150
local terms energy: -130.004293
where:
bonds (distance) C4'-P energy: -21.164
bonds (distance) P-C4' energy: -29.555
flat angles C4'-P-C4' energy: -23.525
flat angles P-C4'-P energy: -25.126
tors. eta vs tors. theta energy: -30.634
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: 10, replica: 4
=====================================
Write number: 74
Temperature: 1.350000
Total energy: -405.713647 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -405.713647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -411.400285 (E_RNA)
where:
Base-Base interactions energy: -290.077
where: short stacking energy: -106.088
Base-Backbone interact. energy: -0.054
local terms energy: -121.269272
where:
bonds (distance) C4'-P energy: -17.656
bonds (distance) P-C4' energy: -29.477
flat angles C4'-P-C4' energy: -27.038
flat angles P-C4'-P energy: -14.139
tors. eta vs tors. theta energy: -32.960
Dist. restrs. and SS energy: 5.687 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 75
Temperature: 0.900000
Total energy: -555.320480 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.320480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.823633 (E_RNA)
where:
Base-Base interactions energy: -397.011
where: short stacking energy: -162.848
Base-Backbone interact. energy: -0.004
local terms energy: -158.940207
where:
bonds (distance) C4'-P energy: -29.144
bonds (distance) P-C4' energy: -23.898
flat angles C4'-P-C4' energy: -34.049
flat angles P-C4'-P energy: -22.391
tors. eta vs tors. theta energy: -49.459
Dist. restrs. and SS energy: 0.503 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.131 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 75
Temperature: 0.950000
Total energy: -534.973476 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.973476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.373195 (E_RNA)
where:
Base-Base interactions energy: -379.026
where: short stacking energy: -144.218
Base-Backbone interact. energy: 0.157
local terms energy: -156.503308
where:
bonds (distance) C4'-P energy: -30.188
bonds (distance) P-C4' energy: -28.121
flat angles C4'-P-C4' energy: -29.926
flat angles P-C4'-P energy: -22.389
tors. eta vs tors. theta energy: -45.880
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: 6
=====================================
Write number: 75
Temperature: 1.000000
Total energy: -546.683937 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.683937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.927070 (E_RNA)
where:
Base-Base interactions energy: -389.552
where: short stacking energy: -154.080
Base-Backbone interact. energy: -0.157
local terms energy: -157.218000
where:
bonds (distance) C4'-P energy: -33.227
bonds (distance) P-C4' energy: -23.659
flat angles C4'-P-C4' energy: -31.559
flat angles P-C4'-P energy: -23.993
tors. eta vs tors. theta energy: -44.779
Dist. restrs. and SS energy: 0.243 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 75
Temperature: 1.050000
Total energy: -545.400944 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.400944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.571251 (E_RNA)
where:
Base-Base interactions energy: -384.702
where: short stacking energy: -148.851
Base-Backbone interact. energy: -0.001
local terms energy: -160.867888
where:
bonds (distance) C4'-P energy: -26.063
bonds (distance) P-C4' energy: -31.122
flat angles C4'-P-C4' energy: -34.065
flat angles P-C4'-P energy: -23.934
tors. eta vs tors. theta energy: -45.683
Dist. restrs. and SS energy: 0.170 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 75
Temperature: 1.100000
Total energy: -542.401170 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.401170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.933181 (E_RNA)
where:
Base-Base interactions energy: -387.832
where: short stacking energy: -152.815
Base-Backbone interact. energy: -0.331
local terms energy: -154.815971
where:
bonds (distance) C4'-P energy: -20.019
bonds (distance) P-C4' energy: -28.878
flat angles C4'-P-C4' energy: -34.234
flat angles P-C4'-P energy: -23.738
tors. eta vs tors. theta energy: -47.948
Dist. restrs. and SS energy: 0.532 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.046 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 75
Temperature: 1.150000
Total energy: -521.292781 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.292781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.510685 (E_RNA)
where:
Base-Base interactions energy: -373.893
where: short stacking energy: -144.170
Base-Backbone interact. energy: -0.001
local terms energy: -147.616371
where:
bonds (distance) C4'-P energy: -24.226
bonds (distance) P-C4' energy: -23.228
flat angles C4'-P-C4' energy: -34.389
flat angles P-C4'-P energy: -21.329
tors. eta vs tors. theta energy: -44.443
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: 7
=====================================
Write number: 75
Temperature: 1.200000
Total energy: -499.487819 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.487819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.632318 (E_RNA)
where:
Base-Base interactions energy: -364.689
where: short stacking energy: -140.693
Base-Backbone interact. energy: -0.513
local terms energy: -134.429611
where:
bonds (distance) C4'-P energy: -23.657
bonds (distance) P-C4' energy: -21.955
flat angles C4'-P-C4' energy: -29.169
flat angles P-C4'-P energy: -19.433
tors. eta vs tors. theta energy: -40.216
Dist. restrs. and SS energy: 0.144 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 75
Temperature: 1.250000
Total energy: -431.945568 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -431.945568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -433.916891 (E_RNA)
where:
Base-Base interactions energy: -319.710
where: short stacking energy: -122.125
Base-Backbone interact. energy: 2.060
local terms energy: -116.266391
where:
bonds (distance) C4'-P energy: -15.377
bonds (distance) P-C4' energy: -22.810
flat angles C4'-P-C4' energy: -30.520
flat angles P-C4'-P energy: -15.046
tors. eta vs tors. theta energy: -32.513
Dist. restrs. and SS energy: 1.971 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 75
Temperature: 1.300000
Total energy: -443.247226 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -443.247226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -447.780439 (E_RNA)
where:
Base-Base interactions energy: -323.211
where: short stacking energy: -117.417
Base-Backbone interact. energy: -0.492
local terms energy: -124.076811
where:
bonds (distance) C4'-P energy: -22.740
bonds (distance) P-C4' energy: -30.287
flat angles C4'-P-C4' energy: -26.114
flat angles P-C4'-P energy: -17.021
tors. eta vs tors. theta energy: -27.915
Dist. restrs. and SS energy: 4.533 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 75
Temperature: 1.350000
Total energy: -371.337062 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -371.337062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -379.639414 (E_RNA)
where:
Base-Base interactions energy: -272.716
where: short stacking energy: -96.550
Base-Backbone interact. energy: 0.198
local terms energy: -107.529044
where:
bonds (distance) C4'-P energy: -27.679
bonds (distance) P-C4' energy: -19.409
flat angles C4'-P-C4' energy: -14.892
flat angles P-C4'-P energy: -17.762
tors. eta vs tors. theta energy: -27.788
Dist. restrs. and SS energy: 8.302 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.408 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 76
Temperature: 0.900000
Total energy: -556.150899 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.150899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.273481 (E_RNA)
where:
Base-Base interactions energy: -393.085
where: short stacking energy: -157.663
Base-Backbone interact. energy: -0.003
local terms energy: -163.260003
where:
bonds (distance) C4'-P energy: -29.551
bonds (distance) P-C4' energy: -28.265
flat angles C4'-P-C4' energy: -32.564
flat angles P-C4'-P energy: -23.951
tors. eta vs tors. theta energy: -48.929
Dist. restrs. and SS energy: 0.123 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.074 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 76
Temperature: 0.950000
Total energy: -536.329478 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.329478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.464360 (E_RNA)
where:
Base-Base interactions energy: -387.579
where: short stacking energy: -150.016
Base-Backbone interact. energy: -0.124
local terms energy: -148.761445
where:
bonds (distance) C4'-P energy: -21.692
bonds (distance) P-C4' energy: -23.636
flat angles C4'-P-C4' energy: -33.522
flat angles P-C4'-P energy: -23.157
tors. eta vs tors. theta energy: -46.753
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: 76
Temperature: 1.000000
Total energy: -545.863704 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.863704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.943085 (E_RNA)
where:
Base-Base interactions energy: -385.826
where: short stacking energy: -151.730
Base-Backbone interact. energy: -0.042
local terms energy: -160.075454
where:
bonds (distance) C4'-P energy: -27.431
bonds (distance) P-C4' energy: -29.882
flat angles C4'-P-C4' energy: -32.330
flat angles P-C4'-P energy: -22.784
tors. eta vs tors. theta energy: -47.649
Dist. restrs. and SS energy: 0.079 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 76
Temperature: 1.050000
Total energy: -552.151082 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.151082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.622722 (E_RNA)
where:
Base-Base interactions energy: -393.894
where: short stacking energy: -161.562
Base-Backbone interact. energy: -0.013
local terms energy: -158.715545
where:
bonds (distance) C4'-P energy: -27.465
bonds (distance) P-C4' energy: -23.453
flat angles C4'-P-C4' energy: -32.098
flat angles P-C4'-P energy: -23.522
tors. eta vs tors. theta energy: -52.177
Dist. restrs. and SS energy: 0.472 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 76
Temperature: 1.100000
Total energy: -524.934497 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.934497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.169752 (E_RNA)
where:
Base-Base interactions energy: -377.394
where: short stacking energy: -152.046
Base-Backbone interact. energy: -0.008
local terms energy: -147.767243
where:
bonds (distance) C4'-P energy: -29.241
bonds (distance) P-C4' energy: -24.586
flat angles C4'-P-C4' energy: -26.791
flat angles P-C4'-P energy: -22.331
tors. eta vs tors. theta energy: -44.818
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: 3
=====================================
Write number: 76
Temperature: 1.150000
Total energy: -524.966071 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.966071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.342978 (E_RNA)
where:
Base-Base interactions energy: -375.744
where: short stacking energy: -154.894
Base-Backbone interact. energy: -0.025
local terms energy: -149.739116
where:
bonds (distance) C4'-P energy: -21.690
bonds (distance) P-C4' energy: -28.366
flat angles C4'-P-C4' energy: -30.557
flat angles P-C4'-P energy: -19.360
tors. eta vs tors. theta energy: -49.766
Dist. restrs. and SS energy: 0.377 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.165 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 76
Temperature: 1.200000
Total energy: -428.637697 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -428.637697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -432.410848 (E_RNA)
where:
Base-Base interactions energy: -310.961
where: short stacking energy: -117.316
Base-Backbone interact. energy: -0.175
local terms energy: -121.274776
where:
bonds (distance) C4'-P energy: -18.053
bonds (distance) P-C4' energy: -30.730
flat angles C4'-P-C4' energy: -32.130
flat angles P-C4'-P energy: -12.410
tors. eta vs tors. theta energy: -27.951
Dist. restrs. and SS energy: 3.773 (S_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: 76
Temperature: 1.250000
Total energy: -491.867490 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -491.867490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -492.409513 (E_RNA)
where:
Base-Base interactions energy: -364.187
where: short stacking energy: -137.994
Base-Backbone interact. energy: -0.368
local terms energy: -130.708712
where:
bonds (distance) C4'-P energy: -18.465
bonds (distance) P-C4' energy: -28.244
flat angles C4'-P-C4' energy: -28.362
flat angles P-C4'-P energy: -14.672
tors. eta vs tors. theta energy: -40.965
Dist. restrs. and SS energy: 0.542 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.854 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 76
Temperature: 1.300000
Total energy: -382.484432 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -382.484432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -388.829557 (E_RNA)
where:
Base-Base interactions energy: -267.816
where: short stacking energy: -96.359
Base-Backbone interact. energy: -0.082
local terms energy: -120.931536
where:
bonds (distance) C4'-P energy: -20.408
bonds (distance) P-C4' energy: -28.028
flat angles C4'-P-C4' energy: -23.075
flat angles P-C4'-P energy: -18.514
tors. eta vs tors. theta energy: -30.906
Dist. restrs. and SS energy: 6.345 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 76
Temperature: 1.350000
Total energy: -432.261520 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -432.261520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -434.327751 (E_RNA)
where:
Base-Base interactions energy: -325.960
where: short stacking energy: -123.398
Base-Backbone interact. energy: 1.850
local terms energy: -110.217962
where:
bonds (distance) C4'-P energy: -20.861
bonds (distance) P-C4' energy: -15.989
flat angles C4'-P-C4' energy: -20.444
flat angles P-C4'-P energy: -20.168
tors. eta vs tors. theta energy: -32.755
Dist. restrs. and SS energy: 2.066 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 77
Temperature: 0.900000
Total energy: -562.404599 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.404599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.471714 (E_RNA)
where:
Base-Base interactions energy: -395.705
where: short stacking energy: -157.086
Base-Backbone interact. energy: -0.061
local terms energy: -166.706176
where:
bonds (distance) C4'-P energy: -29.464
bonds (distance) P-C4' energy: -28.336
flat angles C4'-P-C4' energy: -33.397
flat angles P-C4'-P energy: -26.856
tors. eta vs tors. theta energy: -48.654
Dist. restrs. and SS energy: 0.067 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 77
Temperature: 0.950000
Total energy: -558.287322 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.287322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.809949 (E_RNA)
where:
Base-Base interactions energy: -393.883
where: short stacking energy: -153.714
Base-Backbone interact. energy: -0.030
local terms energy: -164.897144
where:
bonds (distance) C4'-P energy: -27.916
bonds (distance) P-C4' energy: -29.012
flat angles C4'-P-C4' energy: -36.227
flat angles P-C4'-P energy: -21.081
tors. eta vs tors. theta energy: -50.660
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: 8
=====================================
Write number: 77
Temperature: 1.000000
Total energy: -538.409345 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.409345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.974409 (E_RNA)
where:
Base-Base interactions energy: -379.977
where: short stacking energy: -150.445
Base-Backbone interact. energy: -0.005
local terms energy: -158.992384
where:
bonds (distance) C4'-P energy: -25.355
bonds (distance) P-C4' energy: -29.917
flat angles C4'-P-C4' energy: -30.794
flat angles P-C4'-P energy: -26.632
tors. eta vs tors. theta energy: -46.294
Dist. restrs. and SS energy: 0.565 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 77
Temperature: 1.050000
Total energy: -544.021792 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.021792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.268425 (E_RNA)
where:
Base-Base interactions energy: -385.351
where: short stacking energy: -153.010
Base-Backbone interact. energy: -0.035
local terms energy: -158.881859
where:
bonds (distance) C4'-P energy: -28.907
bonds (distance) P-C4' energy: -28.699
flat angles C4'-P-C4' energy: -32.541
flat angles P-C4'-P energy: -22.341
tors. eta vs tors. theta energy: -46.394
Dist. restrs. and SS energy: 0.247 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 77
Temperature: 1.100000
Total energy: -522.779847 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.779847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.912801 (E_RNA)
where:
Base-Base interactions energy: -379.099
where: short stacking energy: -145.262
Base-Backbone interact. energy: -0.008
local terms energy: -143.805092
where:
bonds (distance) C4'-P energy: -24.536
bonds (distance) P-C4' energy: -19.933
flat angles C4'-P-C4' energy: -30.443
flat angles P-C4'-P energy: -22.664
tors. eta vs tors. theta energy: -46.228
Dist. restrs. and SS energy: 0.133 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 77
Temperature: 1.150000
Total energy: -509.044465 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.044465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.214424 (E_RNA)
where:
Base-Base interactions energy: -367.599
where: short stacking energy: -141.704
Base-Backbone interact. energy: -0.178
local terms energy: -142.659235
where:
bonds (distance) C4'-P energy: -26.265
bonds (distance) P-C4' energy: -22.919
flat angles C4'-P-C4' energy: -29.856
flat angles P-C4'-P energy: -19.519
tors. eta vs tors. theta energy: -44.100
Dist. restrs. and SS energy: 0.170 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.222 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 77
Temperature: 1.200000
Total energy: -443.180496 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -443.180496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -444.999483 (E_RNA)
where:
Base-Base interactions energy: -322.207
where: short stacking energy: -119.750
Base-Backbone interact. energy: -0.832
local terms energy: -121.961295
where:
bonds (distance) C4'-P energy: -16.063
bonds (distance) P-C4' energy: -28.274
flat angles C4'-P-C4' energy: -25.219
flat angles P-C4'-P energy: -20.515
tors. eta vs tors. theta energy: -31.891
Dist. restrs. and SS energy: 1.819 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 77
Temperature: 1.250000
Total energy: -501.660267 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.660267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.164466 (E_RNA)
where:
Base-Base interactions energy: -368.322
where: short stacking energy: -148.270
Base-Backbone interact. energy: -0.996
local terms energy: -133.793906
where:
bonds (distance) C4'-P energy: -23.067
bonds (distance) P-C4' energy: -26.353
flat angles C4'-P-C4' energy: -27.626
flat angles P-C4'-P energy: -20.617
tors. eta vs tors. theta energy: -36.131
Dist. restrs. and SS energy: 0.504 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.947 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 77
Temperature: 1.300000
Total energy: -376.942111 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -376.942111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -381.383794 (E_RNA)
where:
Base-Base interactions energy: -277.632
where: short stacking energy: -110.491
Base-Backbone interact. energy: -1.116
local terms energy: -102.949704
where:
bonds (distance) C4'-P energy: -23.525
bonds (distance) P-C4' energy: -19.006
flat angles C4'-P-C4' energy: -11.890
flat angles P-C4'-P energy: -13.130
tors. eta vs tors. theta energy: -35.397
Dist. restrs. and SS energy: 4.442 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.314 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 77
Temperature: 1.350000
Total energy: -423.122602 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -423.122602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -423.903328 (E_RNA)
where:
Base-Base interactions energy: -310.083
where: short stacking energy: -107.173
Base-Backbone interact. energy: 0.912
local terms energy: -114.731891
where:
bonds (distance) C4'-P energy: -20.459
bonds (distance) P-C4' energy: -25.339
flat angles C4'-P-C4' energy: -26.345
flat angles P-C4'-P energy: -11.181
tors. eta vs tors. theta energy: -31.409
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: 6
=====================================
Write number: 78
Temperature: 0.900000
Total energy: -561.094851 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.094851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.135407 (E_RNA)
where:
Base-Base interactions energy: -399.900
where: short stacking energy: -163.225
Base-Backbone interact. energy: -0.006
local terms energy: -161.228533
where:
bonds (distance) C4'-P energy: -25.785
bonds (distance) P-C4' energy: -27.706
flat angles C4'-P-C4' energy: -31.053
flat angles P-C4'-P energy: -26.510
tors. eta vs tors. theta energy: -50.175
Dist. restrs. and SS energy: 0.041 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 78
Temperature: 0.950000
Total energy: -552.706283 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.706283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.892577 (E_RNA)
where:
Base-Base interactions energy: -391.449
where: short stacking energy: -154.340
Base-Backbone interact. energy: -0.238
local terms energy: -161.204978
where:
bonds (distance) C4'-P energy: -29.171
bonds (distance) P-C4' energy: -28.405
flat angles C4'-P-C4' energy: -29.974
flat angles P-C4'-P energy: -27.984
tors. eta vs tors. theta energy: -45.672
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: 3, replica: 8
=====================================
Write number: 78
Temperature: 1.000000
Total energy: -552.841913 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.841913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.265881 (E_RNA)
where:
Base-Base interactions energy: -395.792
where: short stacking energy: -159.307
Base-Backbone interact. energy: -0.290
local terms energy: -157.184085
where:
bonds (distance) C4'-P energy: -25.080
bonds (distance) P-C4' energy: -30.399
flat angles C4'-P-C4' energy: -34.190
flat angles P-C4'-P energy: -16.146
tors. eta vs tors. theta energy: -51.370
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: 4, replica: 10
=====================================
Write number: 78
Temperature: 1.050000
Total energy: -537.499683 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.499683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.002650 (E_RNA)
where:
Base-Base interactions energy: -386.131
where: short stacking energy: -156.015
Base-Backbone interact. energy: -0.000
local terms energy: -151.871451
where:
bonds (distance) C4'-P energy: -26.728
bonds (distance) P-C4' energy: -22.463
flat angles C4'-P-C4' energy: -29.945
flat angles P-C4'-P energy: -23.991
tors. eta vs tors. theta energy: -48.745
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: 2
=====================================
Write number: 78
Temperature: 1.100000
Total energy: -518.053520 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.053520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.388217 (E_RNA)
where:
Base-Base interactions energy: -380.060
where: short stacking energy: -152.138
Base-Backbone interact. energy: -0.078
local terms energy: -138.250404
where:
bonds (distance) C4'-P energy: -28.557
bonds (distance) P-C4' energy: -19.541
flat angles C4'-P-C4' energy: -25.491
flat angles P-C4'-P energy: -19.443
tors. eta vs tors. theta energy: -45.218
Dist. restrs. and SS energy: 0.335 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 78
Temperature: 1.150000
Total energy: -516.074385 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.074385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.281759 (E_RNA)
where:
Base-Base interactions energy: -374.880
where: short stacking energy: -145.759
Base-Backbone interact. energy: -0.005
local terms energy: -141.396613
where:
bonds (distance) C4'-P energy: -26.329
bonds (distance) P-C4' energy: -21.383
flat angles C4'-P-C4' energy: -26.097
flat angles P-C4'-P energy: -23.283
tors. eta vs tors. theta energy: -44.304
Dist. restrs. and SS energy: 0.207 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 78
Temperature: 1.200000
Total energy: -474.510156 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -474.510156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -475.598652 (E_RNA)
where:
Base-Base interactions energy: -331.483
where: short stacking energy: -129.329
Base-Backbone interact. energy: -0.402
local terms energy: -144.021854
where:
bonds (distance) C4'-P energy: -27.102
bonds (distance) P-C4' energy: -22.187
flat angles C4'-P-C4' energy: -29.773
flat angles P-C4'-P energy: -23.040
tors. eta vs tors. theta energy: -41.920
Dist. restrs. and SS energy: 1.088 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.309 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 78
Temperature: 1.250000
Total energy: -461.256972 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -461.256972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -464.380637 (E_RNA)
where:
Base-Base interactions energy: -335.094
where: short stacking energy: -134.487
Base-Backbone interact. energy: 0.283
local terms energy: -129.568925
where:
bonds (distance) C4'-P energy: -26.474
bonds (distance) P-C4' energy: -18.952
flat angles C4'-P-C4' energy: -31.737
flat angles P-C4'-P energy: -22.104
tors. eta vs tors. theta energy: -30.302
Dist. restrs. and SS energy: 3.124 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 78
Temperature: 1.300000
Total energy: -438.011826 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -438.011826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -439.919272 (E_RNA)
where:
Base-Base interactions energy: -316.788
where: short stacking energy: -116.684
Base-Backbone interact. energy: 2.896
local terms energy: -126.027935
where:
bonds (distance) C4'-P energy: -17.462
bonds (distance) P-C4' energy: -28.887
flat angles C4'-P-C4' energy: -24.857
flat angles P-C4'-P energy: -16.378
tors. eta vs tors. theta energy: -38.444
Dist. restrs. and SS energy: 1.907 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 78
Temperature: 1.350000
Total energy: -386.871927 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -386.871927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -394.753172 (E_RNA)
where:
Base-Base interactions energy: -277.734
where: short stacking energy: -104.625
Base-Backbone interact. energy: 0.054
local terms energy: -117.072782
where:
bonds (distance) C4'-P energy: -24.295
bonds (distance) P-C4' energy: -24.101
flat angles C4'-P-C4' energy: -27.072
flat angles P-C4'-P energy: -15.381
tors. eta vs tors. theta energy: -26.224
Dist. restrs. and SS energy: 7.881 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 79
Temperature: 0.900000
Total energy: -567.209090 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -567.209090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -567.330326 (E_RNA)
where:
Base-Base interactions energy: -404.051
where: short stacking energy: -159.452
Base-Backbone interact. energy: -0.015
local terms energy: -163.264564
where:
bonds (distance) C4'-P energy: -27.685
bonds (distance) P-C4' energy: -32.414
flat angles C4'-P-C4' energy: -29.985
flat angles P-C4'-P energy: -25.240
tors. eta vs tors. theta energy: -47.941
Dist. restrs. and SS energy: 0.121 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 79
Temperature: 0.950000
Total energy: -554.777053 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.777053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.981514 (E_RNA)
where:
Base-Base interactions energy: -394.576
where: short stacking energy: -159.162
Base-Backbone interact. energy: -0.018
local terms energy: -160.387179
where:
bonds (distance) C4'-P energy: -29.105
bonds (distance) P-C4' energy: -27.873
flat angles C4'-P-C4' energy: -32.070
flat angles P-C4'-P energy: -23.704
tors. eta vs tors. theta energy: -47.635
Dist. restrs. and SS energy: 0.204 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 79
Temperature: 1.000000
Total energy: -554.335079 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.335079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.472866 (E_RNA)
where:
Base-Base interactions energy: -393.832
where: short stacking energy: -154.171
Base-Backbone interact. energy: -0.042
local terms energy: -160.598653
where:
bonds (distance) C4'-P energy: -27.712
bonds (distance) P-C4' energy: -28.192
flat angles C4'-P-C4' energy: -31.369
flat angles P-C4'-P energy: -24.679
tors. eta vs tors. theta energy: -48.647
Dist. restrs. and SS energy: 0.138 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 79
Temperature: 1.050000
Total energy: -543.522205 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.522205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.821577 (E_RNA)
where:
Base-Base interactions energy: -384.142
where: short stacking energy: -148.089
Base-Backbone interact. energy: -0.008
local terms energy: -159.671280
where:
bonds (distance) C4'-P energy: -25.164
bonds (distance) P-C4' energy: -33.789
flat angles C4'-P-C4' energy: -28.164
flat angles P-C4'-P energy: -23.507
tors. eta vs tors. theta energy: -49.047
Dist. restrs. and SS energy: 0.299 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 79
Temperature: 1.100000
Total energy: -519.773390 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.773390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.185800 (E_RNA)
where:
Base-Base interactions energy: -380.123
where: short stacking energy: -152.859
Base-Backbone interact. energy: -0.016
local terms energy: -140.046518
where:
bonds (distance) C4'-P energy: -20.048
bonds (distance) P-C4' energy: -26.175
flat angles C4'-P-C4' energy: -28.325
flat angles P-C4'-P energy: -21.852
tors. eta vs tors. theta energy: -43.646
Dist. restrs. and SS energy: 0.412 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 79
Temperature: 1.150000
Total energy: -486.217269 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -486.217269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -486.716178 (E_RNA)
where:
Base-Base interactions energy: -340.378
where: short stacking energy: -132.670
Base-Backbone interact. energy: -0.455
local terms energy: -145.883469
where:
bonds (distance) C4'-P energy: -28.413
bonds (distance) P-C4' energy: -27.563
flat angles C4'-P-C4' energy: -28.146
flat angles P-C4'-P energy: -20.758
tors. eta vs tors. theta energy: -41.004
Dist. restrs. and SS energy: 0.499 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 79
Temperature: 1.200000
Total energy: -525.413677 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.413677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.726523 (E_RNA)
where:
Base-Base interactions energy: -379.004
where: short stacking energy: -144.938
Base-Backbone interact. energy: -0.041
local terms energy: -146.681472
where:
bonds (distance) C4'-P energy: -23.454
bonds (distance) P-C4' energy: -25.580
flat angles C4'-P-C4' energy: -30.775
flat angles P-C4'-P energy: -19.454
tors. eta vs tors. theta energy: -47.419
Dist. restrs. and SS energy: 0.313 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 79
Temperature: 1.250000
Total energy: -428.480446 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -428.480446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -432.980708 (E_RNA)
where:
Base-Base interactions energy: -296.845
where: short stacking energy: -110.466
Base-Backbone interact. energy: -1.191
local terms energy: -134.965091
where:
bonds (distance) C4'-P energy: -20.280
bonds (distance) P-C4' energy: -32.877
flat angles C4'-P-C4' energy: -29.091
flat angles P-C4'-P energy: -20.260
tors. eta vs tors. theta energy: -32.457
Dist. restrs. and SS energy: 4.500 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.020 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 79
Temperature: 1.300000
Total energy: -436.443328 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -436.443328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -437.960073 (E_RNA)
where:
Base-Base interactions energy: -316.346
where: short stacking energy: -120.279
Base-Backbone interact. energy: 0.507
local terms energy: -122.121430
where:
bonds (distance) C4'-P energy: -23.109
bonds (distance) P-C4' energy: -21.088
flat angles C4'-P-C4' energy: -24.138
flat angles P-C4'-P energy: -20.775
tors. eta vs tors. theta energy: -33.011
Dist. restrs. and SS energy: 1.517 (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: 4
=====================================
Write number: 79
Temperature: 1.350000
Total energy: -370.619542 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -370.619542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -384.216075 (E_RNA)
where:
Base-Base interactions energy: -261.247
where: short stacking energy: -102.272
Base-Backbone interact. energy: -0.447
local terms energy: -122.522111
where:
bonds (distance) C4'-P energy: -23.249
bonds (distance) P-C4' energy: -25.836
flat angles C4'-P-C4' energy: -26.733
flat angles P-C4'-P energy: -12.055
tors. eta vs tors. theta energy: -34.649
Dist. restrs. and SS energy: 13.597 (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: 6
=====================================
Write number: 80
Temperature: 0.900000
Total energy: -569.230606 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -569.230606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -569.309723 (E_RNA)
where:
Base-Base interactions energy: -407.141
where: short stacking energy: -166.092
Base-Backbone interact. energy: -0.001
local terms energy: -162.167294
where:
bonds (distance) C4'-P energy: -29.318
bonds (distance) P-C4' energy: -22.356
flat angles C4'-P-C4' energy: -34.208
flat angles P-C4'-P energy: -25.163
tors. eta vs tors. theta energy: -51.122
Dist. restrs. and SS energy: 0.079 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 80
Temperature: 0.950000
Total energy: -548.115440 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.115440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.340839 (E_RNA)
where:
Base-Base interactions energy: -396.807
where: short stacking energy: -156.832
Base-Backbone interact. energy: -0.246
local terms energy: -151.287862
where:
bonds (distance) C4'-P energy: -20.863
bonds (distance) P-C4' energy: -27.277
flat angles C4'-P-C4' energy: -30.737
flat angles P-C4'-P energy: -25.116
tors. eta vs tors. theta energy: -47.295
Dist. restrs. and SS energy: 0.225 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 80
Temperature: 1.000000
Total energy: -546.151466 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.151466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.309423 (E_RNA)
where:
Base-Base interactions energy: -384.338
where: short stacking energy: -155.056
Base-Backbone interact. energy: -0.260
local terms energy: -161.711211
where:
bonds (distance) C4'-P energy: -21.935
bonds (distance) P-C4' energy: -31.615
flat angles C4'-P-C4' energy: -35.237
flat angles P-C4'-P energy: -21.972
tors. eta vs tors. theta energy: -50.952
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: 10
=====================================
Write number: 80
Temperature: 1.050000
Total energy: -532.383567 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.383567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.583052 (E_RNA)
where:
Base-Base interactions energy: -387.334
where: short stacking energy: -152.226
Base-Backbone interact. energy: -0.062
local terms energy: -145.187127
where:
bonds (distance) C4'-P energy: -27.486
bonds (distance) P-C4' energy: -25.155
flat angles C4'-P-C4' energy: -30.976
flat angles P-C4'-P energy: -20.228
tors. eta vs tors. theta energy: -41.342
Dist. restrs. and SS energy: 0.199 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 80
Temperature: 1.100000
Total energy: -496.156810 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -496.156810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -498.843254 (E_RNA)
where:
Base-Base interactions energy: -362.988
where: short stacking energy: -132.082
Base-Backbone interact. energy: -0.418
local terms energy: -135.437553
where:
bonds (distance) C4'-P energy: -18.474
bonds (distance) P-C4' energy: -24.127
flat angles C4'-P-C4' energy: -31.291
flat angles P-C4'-P energy: -21.799
tors. eta vs tors. theta energy: -39.747
Dist. restrs. and SS energy: 2.686 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 80
Temperature: 1.150000
Total energy: -519.970306 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.970306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.305745 (E_RNA)
where:
Base-Base interactions energy: -384.629
where: short stacking energy: -151.239
Base-Backbone interact. energy: -0.008
local terms energy: -135.667962
where:
bonds (distance) C4'-P energy: -24.576
bonds (distance) P-C4' energy: -25.110
flat angles C4'-P-C4' energy: -32.451
flat angles P-C4'-P energy: -6.139
tors. eta vs tors. theta energy: -47.393
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: 3
=====================================
Write number: 80
Temperature: 1.200000
Total energy: -521.322691 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.322691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.779509 (E_RNA)
where:
Base-Base interactions energy: -378.860
where: short stacking energy: -148.709
Base-Backbone interact. energy: -0.001
local terms energy: -142.919229
where:
bonds (distance) C4'-P energy: -20.346
bonds (distance) P-C4' energy: -25.372
flat angles C4'-P-C4' energy: -29.865
flat angles P-C4'-P energy: -22.345
tors. eta vs tors. theta energy: -44.991
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: 5
=====================================
Write number: 80
Temperature: 1.250000
Total energy: -447.614439 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -447.614439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -449.045380 (E_RNA)
where:
Base-Base interactions energy: -322.492
where: short stacking energy: -122.699
Base-Backbone interact. energy: 0.340
local terms energy: -127.315427
where:
bonds (distance) C4'-P energy: -27.332
bonds (distance) P-C4' energy: -25.367
flat angles C4'-P-C4' energy: -24.987
flat angles P-C4'-P energy: -19.154
tors. eta vs tors. theta energy: -30.474
Dist. restrs. and SS energy: 1.431 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.422 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 80
Temperature: 1.300000
Total energy: -422.946600 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -422.946600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -423.742938 (E_RNA)
where:
Base-Base interactions energy: -311.519
where: short stacking energy: -116.504
Base-Backbone interact. energy: -0.129
local terms energy: -112.095046
where:
bonds (distance) C4'-P energy: -23.746
bonds (distance) P-C4' energy: -17.045
flat angles C4'-P-C4' energy: -19.633
flat angles P-C4'-P energy: -18.824
tors. eta vs tors. theta energy: -32.846
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: 80
Temperature: 1.350000
Total energy: -380.771239 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -380.771239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -386.990469 (E_RNA)
where:
Base-Base interactions energy: -280.481
where: short stacking energy: -110.558
Base-Backbone interact. energy: 0.057
local terms energy: -109.357916
where:
bonds (distance) C4'-P energy: -13.691
bonds (distance) P-C4' energy: -20.660
flat angles C4'-P-C4' energy: -23.704
flat angles P-C4'-P energy: -17.645
tors. eta vs tors. theta energy: -33.658
Dist. restrs. and SS energy: 6.219 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.791 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 81
Temperature: 0.900000
Total energy: -569.265069 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -569.265069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -569.479063 (E_RNA)
where:
Base-Base interactions energy: -406.612
where: short stacking energy: -164.656
Base-Backbone interact. energy: -0.001
local terms energy: -162.866426
where:
bonds (distance) C4'-P energy: -25.929
bonds (distance) P-C4' energy: -28.437
flat angles C4'-P-C4' energy: -33.205
flat angles P-C4'-P energy: -25.498
tors. eta vs tors. theta energy: -49.798
Dist. restrs. and SS energy: 0.214 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 81
Temperature: 0.950000
Total energy: -549.335471 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.335471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.441070 (E_RNA)
where:
Base-Base interactions energy: -386.282
where: short stacking energy: -150.509
Base-Backbone interact. energy: -0.009
local terms energy: -163.149700
where:
bonds (distance) C4'-P energy: -26.119
bonds (distance) P-C4' energy: -31.562
flat angles C4'-P-C4' energy: -31.872
flat angles P-C4'-P energy: -24.557
tors. eta vs tors. theta energy: -49.040
Dist. restrs. and SS energy: 0.106 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 81
Temperature: 1.000000
Total energy: -545.487871 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.487871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.654763 (E_RNA)
where:
Base-Base interactions energy: -393.696
where: short stacking energy: -154.668
Base-Backbone interact. energy: -0.001
local terms energy: -151.957373
where:
bonds (distance) C4'-P energy: -24.048
bonds (distance) P-C4' energy: -23.670
flat angles C4'-P-C4' energy: -32.563
flat angles P-C4'-P energy: -23.961
tors. eta vs tors. theta energy: -47.716
Dist. restrs. and SS energy: 0.167 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 81
Temperature: 1.050000
Total energy: -531.113289 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.113289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.541329 (E_RNA)
where:
Base-Base interactions energy: -388.355
where: short stacking energy: -154.315
Base-Backbone interact. energy: -0.062
local terms energy: -143.125180
where:
bonds (distance) C4'-P energy: -28.938
bonds (distance) P-C4' energy: -26.823
flat angles C4'-P-C4' energy: -20.909
flat angles P-C4'-P energy: -21.885
tors. eta vs tors. theta energy: -44.569
Dist. restrs. and SS energy: 0.428 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 81
Temperature: 1.100000
Total energy: -501.896583 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.896583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.100227 (E_RNA)
where:
Base-Base interactions energy: -358.846
where: short stacking energy: -129.992
Base-Backbone interact. energy: -0.512
local terms energy: -142.741561
where:
bonds (distance) C4'-P energy: -28.214
bonds (distance) P-C4' energy: -24.152
flat angles C4'-P-C4' energy: -29.422
flat angles P-C4'-P energy: -21.813
tors. eta vs tors. theta energy: -39.141
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: 81
Temperature: 1.150000
Total energy: -528.273554 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.273554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.465704 (E_RNA)
where:
Base-Base interactions energy: -381.156
where: short stacking energy: -142.919
Base-Backbone interact. energy: -0.027
local terms energy: -147.282735
where:
bonds (distance) C4'-P energy: -26.007
bonds (distance) P-C4' energy: -24.143
flat angles C4'-P-C4' energy: -30.935
flat angles P-C4'-P energy: -19.201
tors. eta vs tors. theta energy: -46.997
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: 7, replica: 3
=====================================
Write number: 81
Temperature: 1.200000
Total energy: -514.420483 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.420483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.094106 (E_RNA)
where:
Base-Base interactions energy: -365.250
where: short stacking energy: -131.715
Base-Backbone interact. energy: -0.017
local terms energy: -149.826625
where:
bonds (distance) C4'-P energy: -24.432
bonds (distance) P-C4' energy: -30.600
flat angles C4'-P-C4' energy: -32.351
flat angles P-C4'-P energy: -16.692
tors. eta vs tors. theta energy: -45.752
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: 9
=====================================
Write number: 81
Temperature: 1.250000
Total energy: -455.463116 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -455.463116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -457.798602 (E_RNA)
where:
Base-Base interactions energy: -329.455
where: short stacking energy: -119.392
Base-Backbone interact. energy: 3.183
local terms energy: -131.526412
where:
bonds (distance) C4'-P energy: -19.159
bonds (distance) P-C4' energy: -26.642
flat angles C4'-P-C4' energy: -31.833
flat angles P-C4'-P energy: -21.153
tors. eta vs tors. theta energy: -32.740
Dist. restrs. and SS energy: 2.335 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 81
Temperature: 1.300000
Total energy: -437.161250 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -437.161250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -438.506572 (E_RNA)
where:
Base-Base interactions energy: -319.853
where: short stacking energy: -124.184
Base-Backbone interact. energy: -0.879
local terms energy: -117.775106
where:
bonds (distance) C4'-P energy: -16.324
bonds (distance) P-C4' energy: -29.317
flat angles C4'-P-C4' energy: -24.436
flat angles P-C4'-P energy: -14.863
tors. eta vs tors. theta energy: -32.836
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: 10, replica: 4
=====================================
Write number: 81
Temperature: 1.350000
Total energy: -365.345633 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -365.345633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -378.389673 (E_RNA)
where:
Base-Base interactions energy: -263.873
where: short stacking energy: -109.641
Base-Backbone interact. energy: -0.251
local terms energy: -114.323005
where:
bonds (distance) C4'-P energy: -17.996
bonds (distance) P-C4' energy: -18.938
flat angles C4'-P-C4' energy: -24.898
flat angles P-C4'-P energy: -23.011
tors. eta vs tors. theta energy: -29.479
Dist. restrs. and SS energy: 13.044 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.057 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 82
Temperature: 0.900000
Total energy: -556.700141 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.700141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.723793 (E_RNA)
where:
Base-Base interactions energy: -397.391
where: short stacking energy: -160.049
Base-Backbone interact. energy: -0.011
local terms energy: -159.322156
where:
bonds (distance) C4'-P energy: -29.156
bonds (distance) P-C4' energy: -24.874
flat angles C4'-P-C4' energy: -33.936
flat angles P-C4'-P energy: -20.247
tors. eta vs tors. theta energy: -51.109
Dist. restrs. and SS energy: 0.024 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 82
Temperature: 0.950000
Total energy: -560.201531 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.201531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.722859 (E_RNA)
where:
Base-Base interactions energy: -398.833
where: short stacking energy: -162.183
Base-Backbone interact. energy: -0.291
local terms energy: -161.599104
where:
bonds (distance) C4'-P energy: -25.505
bonds (distance) P-C4' energy: -27.469
flat angles C4'-P-C4' energy: -32.096
flat angles P-C4'-P energy: -24.478
tors. eta vs tors. theta energy: -52.050
Dist. restrs. and SS energy: 0.521 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 82
Temperature: 1.000000
Total energy: -539.146292 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.146292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.976227 (E_RNA)
where:
Base-Base interactions energy: -385.832
where: short stacking energy: -149.626
Base-Backbone interact. energy: -0.002
local terms energy: -154.142363
where:
bonds (distance) C4'-P energy: -24.403
bonds (distance) P-C4' energy: -25.173
flat angles C4'-P-C4' energy: -32.905
flat angles P-C4'-P energy: -23.330
tors. eta vs tors. theta energy: -48.331
Dist. restrs. and SS energy: 0.830 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 82
Temperature: 1.050000
Total energy: -541.279899 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.279899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.456555 (E_RNA)
where:
Base-Base interactions energy: -389.333
where: short stacking energy: -152.737
Base-Backbone interact. energy: -0.001
local terms energy: -152.122323
where:
bonds (distance) C4'-P energy: -20.756
bonds (distance) P-C4' energy: -29.626
flat angles C4'-P-C4' energy: -29.358
flat angles P-C4'-P energy: -27.556
tors. eta vs tors. theta energy: -44.827
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: 5, replica: 2
=====================================
Write number: 82
Temperature: 1.100000
Total energy: -539.592468 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.592468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.823385 (E_RNA)
where:
Base-Base interactions energy: -383.706
where: short stacking energy: -149.271
Base-Backbone interact. energy: -0.127
local terms energy: -155.990651
where:
bonds (distance) C4'-P energy: -31.741
bonds (distance) P-C4' energy: -28.009
flat angles C4'-P-C4' energy: -30.355
flat angles P-C4'-P energy: -21.869
tors. eta vs tors. theta energy: -44.017
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: 7
=====================================
Write number: 82
Temperature: 1.150000
Total energy: -483.928828 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -483.928828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -484.359815 (E_RNA)
where:
Base-Base interactions energy: -354.672
where: short stacking energy: -134.000
Base-Backbone interact. energy: -0.964
local terms energy: -128.724289
where:
bonds (distance) C4'-P energy: -24.867
bonds (distance) P-C4' energy: -26.435
flat angles C4'-P-C4' energy: -28.212
flat angles P-C4'-P energy: -12.441
tors. eta vs tors. theta energy: -36.770
Dist. restrs. and SS energy: 0.431 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 82
Temperature: 1.200000
Total energy: -518.862581 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.862581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.438232 (E_RNA)
where:
Base-Base interactions energy: -374.070
where: short stacking energy: -149.248
Base-Backbone interact. energy: -0.003
local terms energy: -146.221959
where:
bonds (distance) C4'-P energy: -24.301
bonds (distance) P-C4' energy: -22.928
flat angles C4'-P-C4' energy: -27.092
flat angles P-C4'-P energy: -22.892
tors. eta vs tors. theta energy: -49.008
Dist. restrs. and SS energy: 0.576 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.856 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 82
Temperature: 1.250000
Total energy: -441.699361 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -441.699361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -446.937005 (E_RNA)
where:
Base-Base interactions energy: -326.348
where: short stacking energy: -119.562
Base-Backbone interact. energy: -0.751
local terms energy: -119.838305
where:
bonds (distance) C4'-P energy: -22.296
bonds (distance) P-C4' energy: -24.117
flat angles C4'-P-C4' energy: -24.676
flat angles P-C4'-P energy: -16.520
tors. eta vs tors. theta energy: -32.229
Dist. restrs. and SS energy: 5.238 (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: 82
Temperature: 1.300000
Total energy: -448.806011 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -448.806011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -449.776427 (E_RNA)
where:
Base-Base interactions energy: -329.186
where: short stacking energy: -119.338
Base-Backbone interact. energy: -0.402
local terms energy: -120.187882
where:
bonds (distance) C4'-P energy: -28.232
bonds (distance) P-C4' energy: -24.542
flat angles C4'-P-C4' energy: -23.231
flat angles P-C4'-P energy: -15.153
tors. eta vs tors. theta energy: -29.030
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: 10, replica: 4
=====================================
Write number: 82
Temperature: 1.350000
Total energy: -429.244070 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -429.244070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -435.418363 (E_RNA)
where:
Base-Base interactions energy: -324.171
where: short stacking energy: -117.925
Base-Backbone interact. energy: -0.212
local terms energy: -112.179663
where:
bonds (distance) C4'-P energy: -21.012
bonds (distance) P-C4' energy: -22.566
flat angles C4'-P-C4' energy: -23.274
flat angles P-C4'-P energy: -11.810
tors. eta vs tors. theta energy: -33.518
Dist. restrs. and SS energy: 6.174 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.145 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 83
Temperature: 0.900000
Total energy: -567.036690 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -567.036690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -567.430576 (E_RNA)
where:
Base-Base interactions energy: -401.228
where: short stacking energy: -164.542
Base-Backbone interact. energy: -0.001
local terms energy: -166.201641
where:
bonds (distance) C4'-P energy: -29.505
bonds (distance) P-C4' energy: -31.064
flat angles C4'-P-C4' energy: -29.751
flat angles P-C4'-P energy: -26.743
tors. eta vs tors. theta energy: -49.138
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: 8
=====================================
Write number: 83
Temperature: 0.950000
Total energy: -555.344484 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.344484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.502343 (E_RNA)
where:
Base-Base interactions energy: -391.346
where: short stacking energy: -155.764
Base-Backbone interact. energy: -0.283
local terms energy: -163.873592
where:
bonds (distance) C4'-P energy: -22.920
bonds (distance) P-C4' energy: -33.348
flat angles C4'-P-C4' energy: -35.896
flat angles P-C4'-P energy: -24.270
tors. eta vs tors. theta energy: -47.440
Dist. restrs. and SS energy: 0.158 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 83
Temperature: 1.000000
Total energy: -544.065709 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.065709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.321575 (E_RNA)
where:
Base-Base interactions energy: -388.257
where: short stacking energy: -148.806
Base-Backbone interact. energy: 0.772
local terms energy: -156.836708
where:
bonds (distance) C4'-P energy: -21.328
bonds (distance) P-C4' energy: -30.678
flat angles C4'-P-C4' energy: -30.013
flat angles P-C4'-P energy: -26.158
tors. eta vs tors. theta energy: -48.660
Dist. restrs. and SS energy: 0.256 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 83
Temperature: 1.050000
Total energy: -534.702360 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.702360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.125499 (E_RNA)
where:
Base-Base interactions energy: -382.628
where: short stacking energy: -149.215
Base-Backbone interact. energy: -0.001
local terms energy: -152.541461
where:
bonds (distance) C4'-P energy: -27.163
bonds (distance) P-C4' energy: -26.716
flat angles C4'-P-C4' energy: -34.708
flat angles P-C4'-P energy: -18.800
tors. eta vs tors. theta energy: -45.155
Dist. restrs. and SS energy: 0.423 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.045 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 83
Temperature: 1.100000
Total energy: -533.384574 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.384574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.514526 (E_RNA)
where:
Base-Base interactions energy: -382.252
where: short stacking energy: -148.998
Base-Backbone interact. energy: -0.002
local terms energy: -151.260695
where:
bonds (distance) C4'-P energy: -26.197
bonds (distance) P-C4' energy: -26.738
flat angles C4'-P-C4' energy: -29.082
flat angles P-C4'-P energy: -21.255
tors. eta vs tors. theta energy: -47.989
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: 6, replica: 3
=====================================
Write number: 83
Temperature: 1.150000
Total energy: -516.910193 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.910193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.281885 (E_RNA)
where:
Base-Base interactions energy: -362.137
where: short stacking energy: -146.914
Base-Backbone interact. energy: -0.018
local terms energy: -155.457136
where:
bonds (distance) C4'-P energy: -24.247
bonds (distance) P-C4' energy: -30.440
flat angles C4'-P-C4' energy: -30.879
flat angles P-C4'-P energy: -23.763
tors. eta vs tors. theta energy: -46.129
Dist. restrs. and SS energy: 0.372 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.330 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 83
Temperature: 1.200000
Total energy: -481.853103 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -481.853103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -482.019317 (E_RNA)
where:
Base-Base interactions energy: -345.044
where: short stacking energy: -128.364
Base-Backbone interact. energy: -0.547
local terms energy: -136.428140
where:
bonds (distance) C4'-P energy: -23.254
bonds (distance) P-C4' energy: -33.034
flat angles C4'-P-C4' energy: -21.731
flat angles P-C4'-P energy: -20.185
tors. eta vs tors. theta energy: -38.224
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: 83
Temperature: 1.250000
Total energy: -431.151938 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -431.151938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -432.590375 (E_RNA)
where:
Base-Base interactions energy: -317.422
where: short stacking energy: -113.287
Base-Backbone interact. energy: 0.589
local terms energy: -115.757023
where:
bonds (distance) C4'-P energy: -15.249
bonds (distance) P-C4' energy: -28.062
flat angles C4'-P-C4' energy: -24.875
flat angles P-C4'-P energy: -13.535
tors. eta vs tors. theta energy: -34.037
Dist. restrs. and SS energy: 1.438 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 83
Temperature: 1.300000
Total energy: -447.289767 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -447.289767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -448.256650 (E_RNA)
where:
Base-Base interactions energy: -323.063
where: short stacking energy: -124.189
Base-Backbone interact. energy: 0.053
local terms energy: -125.247032
where:
bonds (distance) C4'-P energy: -28.143
bonds (distance) P-C4' energy: -19.102
flat angles C4'-P-C4' energy: -26.665
flat angles P-C4'-P energy: -12.703
tors. eta vs tors. theta energy: -38.634
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: 10, replica: 4
=====================================
Write number: 83
Temperature: 1.350000
Total energy: -428.364919 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -428.364919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -435.282200 (E_RNA)
where:
Base-Base interactions energy: -309.388
where: short stacking energy: -118.541
Base-Backbone interact. energy: -0.078
local terms energy: -127.006306
where:
bonds (distance) C4'-P energy: -24.595
bonds (distance) P-C4' energy: -23.853
flat angles C4'-P-C4' energy: -27.579
flat angles P-C4'-P energy: -15.933
tors. eta vs tors. theta energy: -35.046
Dist. restrs. and SS energy: 6.917 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.190 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 84
Temperature: 0.900000
Total energy: -571.842633 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -571.842633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -572.228888 (E_RNA)
where:
Base-Base interactions energy: -400.944
where: short stacking energy: -166.182
Base-Backbone interact. energy: -0.001
local terms energy: -171.284306
where:
bonds (distance) C4'-P energy: -31.570
bonds (distance) P-C4' energy: -29.287
flat angles C4'-P-C4' energy: -33.101
flat angles P-C4'-P energy: -26.054
tors. eta vs tors. theta energy: -51.272
Dist. restrs. and SS energy: 0.386 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 84
Temperature: 0.950000
Total energy: -549.531934 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.531934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.746543 (E_RNA)
where:
Base-Base interactions energy: -391.787
where: short stacking energy: -147.293
Base-Backbone interact. energy: -0.004
local terms energy: -157.955862
where:
bonds (distance) C4'-P energy: -26.583
bonds (distance) P-C4' energy: -28.179
flat angles C4'-P-C4' energy: -29.817
flat angles P-C4'-P energy: -25.988
tors. eta vs tors. theta energy: -47.389
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: 2
=====================================
Write number: 84
Temperature: 1.000000
Total energy: -560.808439 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.808439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.944195 (E_RNA)
where:
Base-Base interactions energy: -399.630
where: short stacking energy: -154.380
Base-Backbone interact. energy: -0.041
local terms energy: -161.400380
where:
bonds (distance) C4'-P energy: -24.111
bonds (distance) P-C4' energy: -28.114
flat angles C4'-P-C4' energy: -33.549
flat angles P-C4'-P energy: -27.596
tors. eta vs tors. theta energy: -48.030
Dist. restrs. and SS energy: 0.136 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.128 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 84
Temperature: 1.050000
Total energy: -521.258639 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.258639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.680441 (E_RNA)
where:
Base-Base interactions energy: -375.558
where: short stacking energy: -143.010
Base-Backbone interact. energy: -0.021
local terms energy: -146.101656
where:
bonds (distance) C4'-P energy: -21.851
bonds (distance) P-C4' energy: -24.671
flat angles C4'-P-C4' energy: -31.713
flat angles P-C4'-P energy: -24.643
tors. eta vs tors. theta energy: -43.223
Dist. restrs. and SS energy: 0.422 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 84
Temperature: 1.100000
Total energy: -525.251510 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.251510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.355819 (E_RNA)
where:
Base-Base interactions energy: -387.488
where: short stacking energy: -147.839
Base-Backbone interact. energy: -0.001
local terms energy: -137.867629
where:
bonds (distance) C4'-P energy: -24.854
bonds (distance) P-C4' energy: -24.607
flat angles C4'-P-C4' energy: -25.057
flat angles P-C4'-P energy: -19.188
tors. eta vs tors. theta energy: -44.161
Dist. restrs. and SS energy: 0.104 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 84
Temperature: 1.150000
Total energy: -531.855592 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.855592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.119483 (E_RNA)
where:
Base-Base interactions energy: -382.178
where: short stacking energy: -154.425
Base-Backbone interact. energy: -0.424
local terms energy: -149.516988
where:
bonds (distance) C4'-P energy: -25.329
bonds (distance) P-C4' energy: -26.575
flat angles C4'-P-C4' energy: -33.968
flat angles P-C4'-P energy: -17.721
tors. eta vs tors. theta energy: -45.924
Dist. restrs. and SS energy: 0.264 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 84
Temperature: 1.200000
Total energy: -486.566216 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -486.566216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -486.964439 (E_RNA)
where:
Base-Base interactions energy: -364.045
where: short stacking energy: -140.488
Base-Backbone interact. energy: -0.115
local terms energy: -122.804702
where:
bonds (distance) C4'-P energy: -28.099
bonds (distance) P-C4' energy: -19.078
flat angles C4'-P-C4' energy: -18.223
flat angles P-C4'-P energy: -18.945
tors. eta vs tors. theta energy: -38.459
Dist. restrs. and SS energy: 0.398 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 84
Temperature: 1.250000
Total energy: -432.212938 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -432.212938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -433.986640 (E_RNA)
where:
Base-Base interactions energy: -307.620
where: short stacking energy: -107.100
Base-Backbone interact. energy: 0.591
local terms energy: -126.958139
where:
bonds (distance) C4'-P energy: -18.791
bonds (distance) P-C4' energy: -25.312
flat angles C4'-P-C4' energy: -30.051
flat angles P-C4'-P energy: -17.210
tors. eta vs tors. theta energy: -35.593
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: 9, replica: 4
=====================================
Write number: 84
Temperature: 1.300000
Total energy: -445.349184 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -445.349184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -448.946971 (E_RNA)
where:
Base-Base interactions energy: -332.793
where: short stacking energy: -128.958
Base-Backbone interact. energy: -0.202
local terms energy: -116.402807
where:
bonds (distance) C4'-P energy: -20.325
bonds (distance) P-C4' energy: -23.884
flat angles C4'-P-C4' energy: -17.581
flat angles P-C4'-P energy: -19.024
tors. eta vs tors. theta energy: -35.589
Dist. restrs. and SS energy: 3.598 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.450 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 84
Temperature: 1.350000
Total energy: -435.424675 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -435.424675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -438.481612 (E_RNA)
where:
Base-Base interactions energy: -315.348
where: short stacking energy: -114.113
Base-Backbone interact. energy: -0.112
local terms energy: -123.022015
where:
bonds (distance) C4'-P energy: -19.383
bonds (distance) P-C4' energy: -21.359
flat angles C4'-P-C4' energy: -31.178
flat angles P-C4'-P energy: -17.647
tors. eta vs tors. theta energy: -33.456
Dist. restrs. and SS energy: 3.057 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 85
Temperature: 0.900000
Total energy: -570.377633 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -570.377633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -570.702095 (E_RNA)
where:
Base-Base interactions energy: -407.636
where: short stacking energy: -160.994
Base-Backbone interact. energy: -0.009
local terms energy: -163.056967
where:
bonds (distance) C4'-P energy: -25.752
bonds (distance) P-C4' energy: -30.784
flat angles C4'-P-C4' energy: -35.366
flat angles P-C4'-P energy: -21.096
tors. eta vs tors. theta energy: -50.059
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: 2
=====================================
Write number: 85
Temperature: 0.950000
Total energy: -558.024032 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.024032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.459665 (E_RNA)
where:
Base-Base interactions energy: -396.076
where: short stacking energy: -159.634
Base-Backbone interact. energy: -0.002
local terms energy: -162.382193
where:
bonds (distance) C4'-P energy: -26.138
bonds (distance) P-C4' energy: -32.178
flat angles C4'-P-C4' energy: -31.240
flat angles P-C4'-P energy: -25.132
tors. eta vs tors. theta energy: -47.693
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: 8
=====================================
Write number: 85
Temperature: 1.000000
Total energy: -541.395292 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.395292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.502886 (E_RNA)
where:
Base-Base interactions energy: -395.584
where: short stacking energy: -150.322
Base-Backbone interact. energy: -0.002
local terms energy: -145.916399
where:
bonds (distance) C4'-P energy: -21.209
bonds (distance) P-C4' energy: -24.125
flat angles C4'-P-C4' energy: -32.097
flat angles P-C4'-P energy: -23.798
tors. eta vs tors. theta energy: -44.687
Dist. restrs. and SS energy: 0.108 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 85
Temperature: 1.050000
Total energy: -529.815671 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.815671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.101321 (E_RNA)
where:
Base-Base interactions energy: -379.973
where: short stacking energy: -145.212
Base-Backbone interact. energy: -0.036
local terms energy: -150.092589
where:
bonds (distance) C4'-P energy: -27.713
bonds (distance) P-C4' energy: -29.388
flat angles C4'-P-C4' energy: -24.659
flat angles P-C4'-P energy: -21.167
tors. eta vs tors. theta energy: -47.167
Dist. restrs. and SS energy: 0.286 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 85
Temperature: 1.100000
Total energy: -524.375636 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.375636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.666225 (E_RNA)
where:
Base-Base interactions energy: -379.715
where: short stacking energy: -147.438
Base-Backbone interact. energy: -0.006
local terms energy: -144.945311
where:
bonds (distance) C4'-P energy: -24.331
bonds (distance) P-C4' energy: -22.741
flat angles C4'-P-C4' energy: -29.512
flat angles P-C4'-P energy: -25.353
tors. eta vs tors. theta energy: -43.008
Dist. restrs. and SS energy: 0.291 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 85
Temperature: 1.150000
Total energy: -493.601945 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -493.601945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -493.999073 (E_RNA)
where:
Base-Base interactions energy: -364.721
where: short stacking energy: -134.674
Base-Backbone interact. energy: -0.473
local terms energy: -130.962267
where:
bonds (distance) C4'-P energy: -25.331
bonds (distance) P-C4' energy: -24.095
flat angles C4'-P-C4' energy: -23.739
flat angles P-C4'-P energy: -19.230
tors. eta vs tors. theta energy: -38.568
Dist. restrs. and SS energy: 0.397 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.157 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 85
Temperature: 1.200000
Total energy: -511.182335 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.182335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.804116 (E_RNA)
where:
Base-Base interactions energy: -370.283
where: short stacking energy: -144.434
Base-Backbone interact. energy: -0.282
local terms energy: -141.239815
where:
bonds (distance) C4'-P energy: -24.497
bonds (distance) P-C4' energy: -18.914
flat angles C4'-P-C4' energy: -30.457
flat angles P-C4'-P energy: -21.140
tors. eta vs tors. theta energy: -46.232
Dist. restrs. and SS energy: 0.622 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 85
Temperature: 1.250000
Total energy: -448.172994 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -448.172994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -451.954372 (E_RNA)
where:
Base-Base interactions energy: -323.608
where: short stacking energy: -126.185
Base-Backbone interact. energy: 0.125
local terms energy: -128.471498
where:
bonds (distance) C4'-P energy: -14.535
bonds (distance) P-C4' energy: -28.022
flat angles C4'-P-C4' energy: -22.799
flat angles P-C4'-P energy: -21.836
tors. eta vs tors. theta energy: -41.280
Dist. restrs. and SS energy: 3.781 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 85
Temperature: 1.300000
Total energy: -419.575684 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -419.575684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -422.844577 (E_RNA)
where:
Base-Base interactions energy: -305.513
where: short stacking energy: -110.377
Base-Backbone interact. energy: -0.330
local terms energy: -117.001550
where:
bonds (distance) C4'-P energy: -21.610
bonds (distance) P-C4' energy: -27.914
flat angles C4'-P-C4' energy: -25.058
flat angles P-C4'-P energy: -11.290
tors. eta vs tors. theta energy: -31.130
Dist. restrs. and SS energy: 3.269 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 85
Temperature: 1.350000
Total energy: -422.537514 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -422.537514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -428.651330 (E_RNA)
where:
Base-Base interactions energy: -303.532
where: short stacking energy: -111.665
Base-Backbone interact. energy: 1.388
local terms energy: -126.507061
where:
bonds (distance) C4'-P energy: -28.015
bonds (distance) P-C4' energy: -18.403
flat angles C4'-P-C4' energy: -24.169
flat angles P-C4'-P energy: -19.942
tors. eta vs tors. theta energy: -35.979
Dist. restrs. and SS energy: 6.114 (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: 2
=====================================
Write number: 86
Temperature: 0.900000
Total energy: -561.493904 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.493904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.733660 (E_RNA)
where:
Base-Base interactions energy: -402.653
where: short stacking energy: -163.400
Base-Backbone interact. energy: -0.001
local terms energy: -159.079710
where:
bonds (distance) C4'-P energy: -23.669
bonds (distance) P-C4' energy: -25.337
flat angles C4'-P-C4' energy: -34.549
flat angles P-C4'-P energy: -25.117
tors. eta vs tors. theta energy: -50.408
Dist. restrs. and SS energy: 0.240 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 86
Temperature: 0.950000
Total energy: -560.786376 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.786376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.089181 (E_RNA)
where:
Base-Base interactions energy: -394.511
where: short stacking energy: -154.315
Base-Backbone interact. energy: -0.098
local terms energy: -166.479613
where:
bonds (distance) C4'-P energy: -29.476
bonds (distance) P-C4' energy: -33.074
flat angles C4'-P-C4' energy: -32.090
flat angles P-C4'-P energy: -21.799
tors. eta vs tors. theta energy: -50.041
Dist. restrs. and SS energy: 0.303 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 86
Temperature: 1.000000
Total energy: -537.931709 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.931709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.283051 (E_RNA)
where:
Base-Base interactions energy: -395.087
where: short stacking energy: -158.696
Base-Backbone interact. energy: -0.014
local terms energy: -143.182557
where:
bonds (distance) C4'-P energy: -21.461
bonds (distance) P-C4' energy: -21.846
flat angles C4'-P-C4' energy: -30.422
flat angles P-C4'-P energy: -23.468
tors. eta vs tors. theta energy: -45.985
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: 6
=====================================
Write number: 86
Temperature: 1.050000
Total energy: -538.420816 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.420816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.630257 (E_RNA)
where:
Base-Base interactions energy: -374.559
where: short stacking energy: -138.217
Base-Backbone interact. energy: -0.074
local terms energy: -163.997570
where:
bonds (distance) C4'-P energy: -28.581
bonds (distance) P-C4' energy: -32.022
flat angles C4'-P-C4' energy: -30.359
flat angles P-C4'-P energy: -27.663
tors. eta vs tors. theta energy: -45.374
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: 7
=====================================
Write number: 86
Temperature: 1.100000
Total energy: -521.767947 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.767947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.182705 (E_RNA)
where:
Base-Base interactions energy: -373.585
where: short stacking energy: -146.126
Base-Backbone interact. energy: -0.536
local terms energy: -148.062173
where:
bonds (distance) C4'-P energy: -26.852
bonds (distance) P-C4' energy: -29.903
flat angles C4'-P-C4' energy: -30.032
flat angles P-C4'-P energy: -19.122
tors. eta vs tors. theta energy: -42.153
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: 10
=====================================
Write number: 86
Temperature: 1.150000
Total energy: -527.019343 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.019343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.250313 (E_RNA)
where:
Base-Base interactions energy: -372.080
where: short stacking energy: -146.232
Base-Backbone interact. energy: -0.013
local terms energy: -155.156681
where:
bonds (distance) C4'-P energy: -30.575
bonds (distance) P-C4' energy: -26.067
flat angles C4'-P-C4' energy: -30.301
flat angles P-C4'-P energy: -24.006
tors. eta vs tors. theta energy: -44.208
Dist. restrs. and SS energy: 0.231 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 86
Temperature: 1.200000
Total energy: -521.548819 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.548819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.955153 (E_RNA)
where:
Base-Base interactions energy: -376.943
where: short stacking energy: -144.817
Base-Backbone interact. energy: -0.245
local terms energy: -146.242438
where:
bonds (distance) C4'-P energy: -25.607
bonds (distance) P-C4' energy: -25.885
flat angles C4'-P-C4' energy: -28.271
flat angles P-C4'-P energy: -19.178
tors. eta vs tors. theta energy: -47.301
Dist. restrs. and SS energy: 0.406 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.476 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 86
Temperature: 1.250000
Total energy: -458.665920 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -458.665920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -460.323644 (E_RNA)
where:
Base-Base interactions energy: -330.226
where: short stacking energy: -119.466
Base-Backbone interact. energy: -0.837
local terms energy: -129.261089
where:
bonds (distance) C4'-P energy: -23.809
bonds (distance) P-C4' energy: -24.488
flat angles C4'-P-C4' energy: -24.693
flat angles P-C4'-P energy: -22.733
tors. eta vs tors. theta energy: -33.537
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: 9, replica: 9
=====================================
Write number: 86
Temperature: 1.300000
Total energy: -414.837860 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -414.837860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -419.122056 (E_RNA)
where:
Base-Base interactions energy: -306.946
where: short stacking energy: -109.701
Base-Backbone interact. energy: -0.032
local terms energy: -112.144266
where:
bonds (distance) C4'-P energy: -17.657
bonds (distance) P-C4' energy: -21.949
flat angles C4'-P-C4' energy: -25.551
flat angles P-C4'-P energy: -17.915
tors. eta vs tors. theta energy: -29.072
Dist. restrs. and SS energy: 4.284 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 86
Temperature: 1.350000
Total energy: -407.363956 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -407.363956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -410.266669 (E_RNA)
where:
Base-Base interactions energy: -302.625
where: short stacking energy: -115.211
Base-Backbone interact. energy: 0.888
local terms energy: -108.529626
where:
bonds (distance) C4'-P energy: -12.359
bonds (distance) P-C4' energy: -23.861
flat angles C4'-P-C4' energy: -22.220
flat angles P-C4'-P energy: -19.090
tors. eta vs tors. theta energy: -31.000
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: 1, replica: 2
=====================================
Write number: 87
Temperature: 0.900000
Total energy: -553.893561 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.893561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.966284 (E_RNA)
where:
Base-Base interactions energy: -386.710
where: short stacking energy: -152.054
Base-Backbone interact. energy: -0.001
local terms energy: -167.255183
where:
bonds (distance) C4'-P energy: -24.041
bonds (distance) P-C4' energy: -31.910
flat angles C4'-P-C4' energy: -34.206
flat angles P-C4'-P energy: -28.961
tors. eta vs tors. theta energy: -48.137
Dist. restrs. and SS energy: 0.073 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 87
Temperature: 0.950000
Total energy: -551.849052 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.849052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.135382 (E_RNA)
where:
Base-Base interactions energy: -386.005
where: short stacking energy: -147.566
Base-Backbone interact. energy: -0.192
local terms energy: -165.938417
where:
bonds (distance) C4'-P energy: -28.458
bonds (distance) P-C4' energy: -33.520
flat angles C4'-P-C4' energy: -35.929
flat angles P-C4'-P energy: -22.603
tors. eta vs tors. theta energy: -45.428
Dist. restrs. and SS energy: 0.286 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 87
Temperature: 1.000000
Total energy: -549.334225 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.334225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.358148 (E_RNA)
where:
Base-Base interactions energy: -400.379
where: short stacking energy: -156.714
Base-Backbone interact. energy: -0.001
local terms energy: -148.977842
where:
bonds (distance) C4'-P energy: -25.335
bonds (distance) P-C4' energy: -23.531
flat angles C4'-P-C4' energy: -29.639
flat angles P-C4'-P energy: -20.045
tors. eta vs tors. theta energy: -50.429
Dist. restrs. and SS energy: 0.024 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 87
Temperature: 1.050000
Total energy: -534.270184 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.270184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.443561 (E_RNA)
where:
Base-Base interactions energy: -382.125
where: short stacking energy: -149.943
Base-Backbone interact. energy: -0.047
local terms energy: -152.270965
where:
bonds (distance) C4'-P energy: -22.380
bonds (distance) P-C4' energy: -27.713
flat angles C4'-P-C4' energy: -33.051
flat angles P-C4'-P energy: -21.373
tors. eta vs tors. theta energy: -47.754
Dist. restrs. and SS energy: 0.173 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 87
Temperature: 1.100000
Total energy: -505.140019 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.140019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.243928 (E_RNA)
where:
Base-Base interactions energy: -372.385
where: short stacking energy: -142.912
Base-Backbone interact. energy: -0.320
local terms energy: -132.538906
where:
bonds (distance) C4'-P energy: -24.932
bonds (distance) P-C4' energy: -20.598
flat angles C4'-P-C4' energy: -25.078
flat angles P-C4'-P energy: -20.514
tors. eta vs tors. theta energy: -41.417
Dist. restrs. and SS energy: 0.104 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 87
Temperature: 1.150000
Total energy: -533.370934 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.370934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.589853 (E_RNA)
where:
Base-Base interactions energy: -383.108
where: short stacking energy: -149.659
Base-Backbone interact. energy: -0.008
local terms energy: -150.474022
where:
bonds (distance) C4'-P energy: -20.343
bonds (distance) P-C4' energy: -30.649
flat angles C4'-P-C4' energy: -26.285
flat angles P-C4'-P energy: -25.753
tors. eta vs tors. theta energy: -47.443
Dist. restrs. and SS energy: 0.219 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 87
Temperature: 1.200000
Total energy: -522.363407 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.363407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.562479 (E_RNA)
where:
Base-Base interactions energy: -368.033
where: short stacking energy: -138.505
Base-Backbone interact. energy: -0.002
local terms energy: -155.217190
where:
bonds (distance) C4'-P energy: -26.772
bonds (distance) P-C4' energy: -30.157
flat angles C4'-P-C4' energy: -31.081
flat angles P-C4'-P energy: -21.867
tors. eta vs tors. theta energy: -45.339
Dist. restrs. and SS energy: 0.199 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.690 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 87
Temperature: 1.250000
Total energy: -433.666392 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -433.666392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -434.617233 (E_RNA)
where:
Base-Base interactions energy: -305.316
where: short stacking energy: -111.777
Base-Backbone interact. energy: 0.190
local terms energy: -129.491155
where:
bonds (distance) C4'-P energy: -18.749
bonds (distance) P-C4' energy: -29.556
flat angles C4'-P-C4' energy: -28.316
flat angles P-C4'-P energy: -22.094
tors. eta vs tors. theta energy: -30.776
Dist. restrs. and SS energy: 0.951 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 87
Temperature: 1.300000
Total energy: -426.164380 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -426.164380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -430.842706 (E_RNA)
where:
Base-Base interactions energy: -299.738
where: short stacking energy: -112.506
Base-Backbone interact. energy: -0.828
local terms energy: -130.276417
where:
bonds (distance) C4'-P energy: -20.903
bonds (distance) P-C4' energy: -28.969
flat angles C4'-P-C4' energy: -31.130
flat angles P-C4'-P energy: -15.183
tors. eta vs tors. theta energy: -34.091
Dist. restrs. and SS energy: 4.678 (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: 5
=====================================
Write number: 87
Temperature: 1.350000
Total energy: -439.861198 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -439.861198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -441.312913 (E_RNA)
where:
Base-Base interactions energy: -327.525
where: short stacking energy: -127.533
Base-Backbone interact. energy: -0.190
local terms energy: -113.830834
where:
bonds (distance) C4'-P energy: -22.871
bonds (distance) P-C4' energy: -17.193
flat angles C4'-P-C4' energy: -27.786
flat angles P-C4'-P energy: -15.106
tors. eta vs tors. theta energy: -30.875
Dist. restrs. and SS energy: 1.452 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.233 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 88
Temperature: 0.900000
Total energy: -567.095848 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -567.095848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -567.229575 (E_RNA)
where:
Base-Base interactions energy: -400.055
where: short stacking energy: -160.246
Base-Backbone interact. energy: -0.001
local terms energy: -167.173668
where:
bonds (distance) C4'-P energy: -30.544
bonds (distance) P-C4' energy: -29.793
flat angles C4'-P-C4' energy: -32.572
flat angles P-C4'-P energy: -24.271
tors. eta vs tors. theta energy: -49.994
Dist. restrs. and SS energy: 0.134 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 88
Temperature: 0.950000
Total energy: -558.483859 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.483859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.917939 (E_RNA)
where:
Base-Base interactions energy: -393.842
where: short stacking energy: -159.113
Base-Backbone interact. energy: -0.125
local terms energy: -165.081437
where:
bonds (distance) C4'-P energy: -26.251
bonds (distance) P-C4' energy: -29.632
flat angles C4'-P-C4' energy: -35.389
flat angles P-C4'-P energy: -24.661
tors. eta vs tors. theta energy: -49.147
Dist. restrs. and SS energy: 0.434 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.130 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 88
Temperature: 1.000000
Total energy: -547.429286 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.429286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.707743 (E_RNA)
where:
Base-Base interactions energy: -394.696
where: short stacking energy: -164.632
Base-Backbone interact. energy: -0.002
local terms energy: -153.009686
where:
bonds (distance) C4'-P energy: -27.657
bonds (distance) P-C4' energy: -20.046
flat angles C4'-P-C4' energy: -29.578
flat angles P-C4'-P energy: -25.068
tors. eta vs tors. theta energy: -50.660
Dist. restrs. and SS energy: 0.278 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 88
Temperature: 1.050000
Total energy: -542.314427 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.314427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.528358 (E_RNA)
where:
Base-Base interactions energy: -380.685
where: short stacking energy: -147.611
Base-Backbone interact. energy: -0.006
local terms energy: -161.836497
where:
bonds (distance) C4'-P energy: -31.632
bonds (distance) P-C4' energy: -29.801
flat angles C4'-P-C4' energy: -31.103
flat angles P-C4'-P energy: -23.366
tors. eta vs tors. theta energy: -45.933
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: 88
Temperature: 1.100000
Total energy: -540.997461 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.997461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.524862 (E_RNA)
where:
Base-Base interactions energy: -383.916
where: short stacking energy: -156.847
Base-Backbone interact. energy: -0.002
local terms energy: -157.606961
where:
bonds (distance) C4'-P energy: -26.063
bonds (distance) P-C4' energy: -23.091
flat angles C4'-P-C4' energy: -33.832
flat angles P-C4'-P energy: -25.273
tors. eta vs tors. theta energy: -49.348
Dist. restrs. and SS energy: 0.527 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 88
Temperature: 1.150000
Total energy: -504.050818 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.050818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.442802 (E_RNA)
where:
Base-Base interactions energy: -359.940
where: short stacking energy: -132.747
Base-Backbone interact. energy: -0.598
local terms energy: -143.904209
where:
bonds (distance) C4'-P energy: -25.591
bonds (distance) P-C4' energy: -28.661
flat angles C4'-P-C4' energy: -26.629
flat angles P-C4'-P energy: -24.701
tors. eta vs tors. theta energy: -38.322
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: 7, replica: 3
=====================================
Write number: 88
Temperature: 1.200000
Total energy: -507.535225 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.535225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.897421 (E_RNA)
where:
Base-Base interactions energy: -362.176
where: short stacking energy: -134.863
Base-Backbone interact. energy: -0.137
local terms energy: -145.583722
where:
bonds (distance) C4'-P energy: -22.600
bonds (distance) P-C4' energy: -23.161
flat angles C4'-P-C4' energy: -30.252
flat angles P-C4'-P energy: -25.403
tors. eta vs tors. theta energy: -44.168
Dist. restrs. and SS energy: 0.362 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 88
Temperature: 1.250000
Total energy: -427.512570 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -427.512570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -428.251248 (E_RNA)
where:
Base-Base interactions energy: -307.409
where: short stacking energy: -109.605
Base-Backbone interact. energy: 0.816
local terms energy: -121.658293
where:
bonds (distance) C4'-P energy: -23.284
bonds (distance) P-C4' energy: -22.571
flat angles C4'-P-C4' energy: -23.596
flat angles P-C4'-P energy: -19.855
tors. eta vs tors. theta energy: -32.353
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: 5
=====================================
Write number: 88
Temperature: 1.300000
Total energy: -441.277103 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -441.277103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -444.230996 (E_RNA)
where:
Base-Base interactions energy: -314.813
where: short stacking energy: -112.922
Base-Backbone interact. energy: -0.238
local terms energy: -129.180225
where:
bonds (distance) C4'-P energy: -24.222
bonds (distance) P-C4' energy: -27.451
flat angles C4'-P-C4' energy: -25.774
flat angles P-C4'-P energy: -17.922
tors. eta vs tors. theta energy: -33.811
Dist. restrs. and SS energy: 2.954 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 88
Temperature: 1.350000
Total energy: -416.482964 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -416.482964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -421.944882 (E_RNA)
where:
Base-Base interactions energy: -309.093
where: short stacking energy: -117.967
Base-Backbone interact. energy: -0.574
local terms energy: -112.277559
where:
bonds (distance) C4'-P energy: -25.219
bonds (distance) P-C4' energy: -21.710
flat angles C4'-P-C4' energy: -22.755
flat angles P-C4'-P energy: -9.335
tors. eta vs tors. theta energy: -33.259
Dist. restrs. and SS energy: 5.462 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 89
Temperature: 0.900000
Total energy: -560.468592 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.468592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.749984 (E_RNA)
where:
Base-Base interactions energy: -396.313
where: short stacking energy: -158.512
Base-Backbone interact. energy: -0.001
local terms energy: -164.436774
where:
bonds (distance) C4'-P energy: -27.100
bonds (distance) P-C4' energy: -30.687
flat angles C4'-P-C4' energy: -33.951
flat angles P-C4'-P energy: -24.212
tors. eta vs tors. theta energy: -48.486
Dist. restrs. and SS energy: 0.281 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 89
Temperature: 0.950000
Total energy: -559.878336 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.878336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.103326 (E_RNA)
where:
Base-Base interactions energy: -405.995
where: short stacking energy: -165.599
Base-Backbone interact. energy: -0.000
local terms energy: -154.108199
where:
bonds (distance) C4'-P energy: -23.602
bonds (distance) P-C4' energy: -23.809
flat angles C4'-P-C4' energy: -32.560
flat angles P-C4'-P energy: -24.216
tors. eta vs tors. theta energy: -49.921
Dist. restrs. and SS energy: 0.225 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 89
Temperature: 1.000000
Total energy: -549.989070 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.989070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.055475 (E_RNA)
where:
Base-Base interactions energy: -390.126
where: short stacking energy: -154.201
Base-Backbone interact. energy: -0.044
local terms energy: -160.533764
where:
bonds (distance) C4'-P energy: -25.970
bonds (distance) P-C4' energy: -27.448
flat angles C4'-P-C4' energy: -34.057
flat angles P-C4'-P energy: -25.229
tors. eta vs tors. theta energy: -47.830
Dist. restrs. and SS energy: 0.066 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.648 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 89
Temperature: 1.050000
Total energy: -541.770026 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.770026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.964918 (E_RNA)
where:
Base-Base interactions energy: -384.847
where: short stacking energy: -153.167
Base-Backbone interact. energy: -0.289
local terms energy: -156.829166
where:
bonds (distance) C4'-P energy: -19.624
bonds (distance) P-C4' energy: -29.930
flat angles C4'-P-C4' energy: -34.023
flat angles P-C4'-P energy: -23.401
tors. eta vs tors. theta energy: -49.851
Dist. restrs. and SS energy: 0.195 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 89
Temperature: 1.100000
Total energy: -532.936113 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.936113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.119683 (E_RNA)
where:
Base-Base interactions energy: -381.078
where: short stacking energy: -147.315
Base-Backbone interact. energy: -0.001
local terms energy: -152.040506
where:
bonds (distance) C4'-P energy: -27.399
bonds (distance) P-C4' energy: -24.934
flat angles C4'-P-C4' energy: -29.130
flat angles P-C4'-P energy: -22.935
tors. eta vs tors. theta energy: -47.643
Dist. restrs. and SS energy: 0.184 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 89
Temperature: 1.150000
Total energy: -510.978105 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.978105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.240218 (E_RNA)
where:
Base-Base interactions energy: -380.347
where: short stacking energy: -145.496
Base-Backbone interact. energy: -0.150
local terms energy: -130.743143
where:
bonds (distance) C4'-P energy: -18.532
bonds (distance) P-C4' energy: -23.894
flat angles C4'-P-C4' energy: -21.290
flat angles P-C4'-P energy: -22.922
tors. eta vs tors. theta energy: -44.105
Dist. restrs. and SS energy: 0.262 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 89
Temperature: 1.200000
Total energy: -502.127817 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.127817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.190363 (E_RNA)
where:
Base-Base interactions energy: -370.989
where: short stacking energy: -145.406
Base-Backbone interact. energy: -0.404
local terms energy: -130.796766
where:
bonds (distance) C4'-P energy: -20.336
bonds (distance) P-C4' energy: -21.753
flat angles C4'-P-C4' energy: -29.608
flat angles P-C4'-P energy: -18.446
tors. eta vs tors. theta energy: -40.654
Dist. restrs. and SS energy: 0.063 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 89
Temperature: 1.250000
Total energy: -435.289031 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -435.289031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -438.322260 (E_RNA)
where:
Base-Base interactions energy: -308.670
where: short stacking energy: -109.740
Base-Backbone interact. energy: -0.456
local terms energy: -129.196212
where:
bonds (distance) C4'-P energy: -21.177
bonds (distance) P-C4' energy: -23.819
flat angles C4'-P-C4' energy: -31.127
flat angles P-C4'-P energy: -21.318
tors. eta vs tors. theta energy: -31.756
Dist. restrs. and SS energy: 3.033 (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: 5
=====================================
Write number: 89
Temperature: 1.300000
Total energy: -400.946573 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -400.946573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -405.507814 (E_RNA)
where:
Base-Base interactions energy: -289.160
where: short stacking energy: -108.547
Base-Backbone interact. energy: -1.546
local terms energy: -114.801592
where:
bonds (distance) C4'-P energy: -23.227
bonds (distance) P-C4' energy: -25.084
flat angles C4'-P-C4' energy: -21.325
flat angles P-C4'-P energy: -13.697
tors. eta vs tors. theta energy: -31.469
Dist. restrs. and SS energy: 4.561 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 89
Temperature: 1.350000
Total energy: -441.602697 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -441.602697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -443.734172 (E_RNA)
where:
Base-Base interactions energy: -321.594
where: short stacking energy: -118.782
Base-Backbone interact. energy: -0.102
local terms energy: -122.038543
where:
bonds (distance) C4'-P energy: -18.721
bonds (distance) P-C4' energy: -23.320
flat angles C4'-P-C4' energy: -27.319
flat angles P-C4'-P energy: -14.974
tors. eta vs tors. theta energy: -37.705
Dist. restrs. and SS energy: 2.131 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 90
Temperature: 0.900000
Total energy: -559.772151 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.772151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.003113 (E_RNA)
where:
Base-Base interactions energy: -399.699
where: short stacking energy: -159.668
Base-Backbone interact. energy: -0.026
local terms energy: -160.588064
where:
bonds (distance) C4'-P energy: -26.093
bonds (distance) P-C4' energy: -32.436
flat angles C4'-P-C4' energy: -28.608
flat angles P-C4'-P energy: -26.685
tors. eta vs tors. theta energy: -46.766
Dist. restrs. and SS energy: 0.231 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.310 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 90
Temperature: 0.950000
Total energy: -544.842166 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.842166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.952404 (E_RNA)
where:
Base-Base interactions energy: -392.671
where: short stacking energy: -150.775
Base-Backbone interact. energy: -0.003
local terms energy: -152.278617
where:
bonds (distance) C4'-P energy: -27.670
bonds (distance) P-C4' energy: -23.733
flat angles C4'-P-C4' energy: -31.417
flat angles P-C4'-P energy: -22.565
tors. eta vs tors. theta energy: -46.894
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: 3, replica: 1
=====================================
Write number: 90
Temperature: 1.000000
Total energy: -538.918188 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.918188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.234187 (E_RNA)
where:
Base-Base interactions energy: -389.355
where: short stacking energy: -147.720
Base-Backbone interact. energy: -0.001
local terms energy: -149.877577
where:
bonds (distance) C4'-P energy: -30.130
bonds (distance) P-C4' energy: -23.324
flat angles C4'-P-C4' energy: -27.183
flat angles P-C4'-P energy: -20.527
tors. eta vs tors. theta energy: -48.713
Dist. restrs. and SS energy: 0.316 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 90
Temperature: 1.050000
Total energy: -538.268043 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.268043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.684953 (E_RNA)
where:
Base-Base interactions energy: -382.396
where: short stacking energy: -155.337
Base-Backbone interact. energy: -0.318
local terms energy: -155.970733
where:
bonds (distance) C4'-P energy: -27.648
bonds (distance) P-C4' energy: -25.442
flat angles C4'-P-C4' energy: -31.547
flat angles P-C4'-P energy: -24.301
tors. eta vs tors. theta energy: -47.033
Dist. restrs. and SS energy: 0.417 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 90
Temperature: 1.100000
Total energy: -535.466326 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.466326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.200138 (E_RNA)
where:
Base-Base interactions energy: -377.929
where: short stacking energy: -153.985
Base-Backbone interact. energy: -0.578
local terms energy: -157.692807
where:
bonds (distance) C4'-P energy: -29.129
bonds (distance) P-C4' energy: -22.145
flat angles C4'-P-C4' energy: -33.230
flat angles P-C4'-P energy: -23.844
tors. eta vs tors. theta energy: -49.346
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: 6, replica: 10
=====================================
Write number: 90
Temperature: 1.150000
Total energy: -512.765958 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.765958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.131558 (E_RNA)
where:
Base-Base interactions energy: -361.765
where: short stacking energy: -141.215
Base-Backbone interact. energy: -0.005
local terms energy: -151.678866
where:
bonds (distance) C4'-P energy: -25.387
bonds (distance) P-C4' energy: -27.204
flat angles C4'-P-C4' energy: -31.289
flat angles P-C4'-P energy: -20.522
tors. eta vs tors. theta energy: -47.277
Dist. restrs. and SS energy: 0.366 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.317 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 90
Temperature: 1.200000
Total energy: -497.578100 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -497.578100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -498.184766 (E_RNA)
where:
Base-Base interactions energy: -364.016
where: short stacking energy: -137.169
Base-Backbone interact. energy: -0.735
local terms energy: -133.434338
where:
bonds (distance) C4'-P energy: -25.103
bonds (distance) P-C4' energy: -24.667
flat angles C4'-P-C4' energy: -21.692
flat angles P-C4'-P energy: -20.947
tors. eta vs tors. theta energy: -41.024
Dist. restrs. and SS energy: 0.607 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 90
Temperature: 1.250000
Total energy: -467.171826 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -467.171826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -467.988809 (E_RNA)
where:
Base-Base interactions energy: -331.009
where: short stacking energy: -116.240
Base-Backbone interact. energy: 0.598
local terms energy: -137.577516
where:
bonds (distance) C4'-P energy: -28.495
bonds (distance) P-C4' energy: -26.897
flat angles C4'-P-C4' energy: -29.237
flat angles P-C4'-P energy: -19.687
tors. eta vs tors. theta energy: -33.262
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: 4
=====================================
Write number: 90
Temperature: 1.300000
Total energy: -461.096972 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -461.096972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -463.875283 (E_RNA)
where:
Base-Base interactions energy: -333.545
where: short stacking energy: -125.247
Base-Backbone interact. energy: -0.203
local terms energy: -130.126829
where:
bonds (distance) C4'-P energy: -18.916
bonds (distance) P-C4' energy: -29.938
flat angles C4'-P-C4' energy: -28.382
flat angles P-C4'-P energy: -15.563
tors. eta vs tors. theta energy: -37.329
Dist. restrs. and SS energy: 2.778 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 90
Temperature: 1.350000
Total energy: -427.028942 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -427.028942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -430.468860 (E_RNA)
where:
Base-Base interactions energy: -290.572
where: short stacking energy: -106.366
Base-Backbone interact. energy: -1.800
local terms energy: -138.096657
where:
bonds (distance) C4'-P energy: -23.820
bonds (distance) P-C4' energy: -24.783
flat angles C4'-P-C4' energy: -28.115
flat angles P-C4'-P energy: -24.506
tors. eta vs tors. theta energy: -36.872
Dist. restrs. and SS energy: 3.440 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 91
Temperature: 0.900000
Total energy: -559.753256 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.753256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.165870 (E_RNA)
where:
Base-Base interactions energy: -397.462
where: short stacking energy: -153.973
Base-Backbone interact. energy: -0.001
local terms energy: -162.702411
where:
bonds (distance) C4'-P energy: -28.532
bonds (distance) P-C4' energy: -29.560
flat angles C4'-P-C4' energy: -30.750
flat angles P-C4'-P energy: -24.811
tors. eta vs tors. theta energy: -49.049
Dist. restrs. and SS energy: 0.413 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 91
Temperature: 0.950000
Total energy: -548.647124 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.647124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.037837 (E_RNA)
where:
Base-Base interactions energy: -388.576
where: short stacking energy: -156.563
Base-Backbone interact. energy: -0.328
local terms energy: -160.832733
where:
bonds (distance) C4'-P energy: -27.192
bonds (distance) P-C4' energy: -33.240
flat angles C4'-P-C4' energy: -33.349
flat angles P-C4'-P energy: -22.236
tors. eta vs tors. theta energy: -44.816
Dist. restrs. and SS energy: 0.391 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.699 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 91
Temperature: 1.000000
Total energy: -536.684031 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.684031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.417508 (E_RNA)
where:
Base-Base interactions energy: -376.503
where: short stacking energy: -145.750
Base-Backbone interact. energy: -0.910
local terms energy: -160.003938
where:
bonds (distance) C4'-P energy: -27.400
bonds (distance) P-C4' energy: -30.596
flat angles C4'-P-C4' energy: -33.680
flat angles P-C4'-P energy: -21.490
tors. eta vs tors. theta energy: -46.837
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: 4, replica: 3
=====================================
Write number: 91
Temperature: 1.050000
Total energy: -537.472114 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.472114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.809483 (E_RNA)
where:
Base-Base interactions energy: -381.684
where: short stacking energy: -151.607
Base-Backbone interact. energy: -0.010
local terms energy: -156.345290
where:
bonds (distance) C4'-P energy: -28.588
bonds (distance) P-C4' energy: -25.813
flat angles C4'-P-C4' energy: -30.423
flat angles P-C4'-P energy: -23.975
tors. eta vs tors. theta energy: -47.546
Dist. restrs. and SS energy: 0.337 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.230 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 91
Temperature: 1.100000
Total energy: -531.455727 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.455727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.569387 (E_RNA)
where:
Base-Base interactions energy: -380.464
where: short stacking energy: -147.641
Base-Backbone interact. energy: -0.002
local terms energy: -151.103742
where:
bonds (distance) C4'-P energy: -31.554
bonds (distance) P-C4' energy: -21.798
flat angles C4'-P-C4' energy: -30.873
flat angles P-C4'-P energy: -22.343
tors. eta vs tors. theta energy: -44.536
Dist. restrs. and SS energy: 0.114 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 91
Temperature: 1.150000
Total energy: -514.834139 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.834139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.978171 (E_RNA)
where:
Base-Base interactions energy: -374.172
where: short stacking energy: -146.228
Base-Backbone interact. energy: -0.626
local terms energy: -140.179490
where:
bonds (distance) C4'-P energy: -17.530
bonds (distance) P-C4' energy: -27.584
flat angles C4'-P-C4' energy: -33.127
flat angles P-C4'-P energy: -17.456
tors. eta vs tors. theta energy: -44.483
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: 7, replica: 7
=====================================
Write number: 91
Temperature: 1.200000
Total energy: -481.631109 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -481.631109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -482.265833 (E_RNA)
where:
Base-Base interactions energy: -358.034
where: short stacking energy: -136.291
Base-Backbone interact. energy: -0.031
local terms energy: -124.200778
where:
bonds (distance) C4'-P energy: -16.043
bonds (distance) P-C4' energy: -18.331
flat angles C4'-P-C4' energy: -27.531
flat angles P-C4'-P energy: -20.557
tors. eta vs tors. theta energy: -41.740
Dist. restrs. and SS energy: 0.635 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 91
Temperature: 1.250000
Total energy: -455.475361 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -455.475361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -458.863547 (E_RNA)
where:
Base-Base interactions energy: -323.784
where: short stacking energy: -116.474
Base-Backbone interact. energy: 1.090
local terms energy: -136.169535
where:
bonds (distance) C4'-P energy: -25.054
bonds (distance) P-C4' energy: -27.920
flat angles C4'-P-C4' energy: -27.573
flat angles P-C4'-P energy: -20.683
tors. eta vs tors. theta energy: -34.940
Dist. restrs. and SS energy: 3.388 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 91
Temperature: 1.300000
Total energy: -436.413781 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -436.413781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -439.260462 (E_RNA)
where:
Base-Base interactions energy: -321.926
where: short stacking energy: -115.265
Base-Backbone interact. energy: -0.945
local terms energy: -116.389425
where:
bonds (distance) C4'-P energy: -17.099
bonds (distance) P-C4' energy: -24.693
flat angles C4'-P-C4' energy: -20.163
flat angles P-C4'-P energy: -16.732
tors. eta vs tors. theta energy: -37.703
Dist. restrs. and SS energy: 2.847 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 91
Temperature: 1.350000
Total energy: -427.066194 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -427.066194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -428.698733 (E_RNA)
where:
Base-Base interactions energy: -312.487
where: short stacking energy: -115.899
Base-Backbone interact. energy: 0.611
local terms energy: -116.822521
where:
bonds (distance) C4'-P energy: -20.926
bonds (distance) P-C4' energy: -20.838
flat angles C4'-P-C4' energy: -24.778
flat angles P-C4'-P energy: -16.081
tors. eta vs tors. theta energy: -34.199
Dist. restrs. and SS energy: 1.633 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 92
Temperature: 0.900000
Total energy: -567.564631 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -567.564631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -567.780889 (E_RNA)
where:
Base-Base interactions energy: -403.063
where: short stacking energy: -161.451
Base-Backbone interact. energy: -0.000
local terms energy: -164.717317
where:
bonds (distance) C4'-P energy: -28.449
bonds (distance) P-C4' energy: -29.736
flat angles C4'-P-C4' energy: -32.654
flat angles P-C4'-P energy: -25.002
tors. eta vs tors. theta energy: -48.875
Dist. restrs. and SS energy: 0.216 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 92
Temperature: 0.950000
Total energy: -568.828421 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -568.828421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -569.083674 (E_RNA)
where:
Base-Base interactions energy: -407.988
where: short stacking energy: -165.180
Base-Backbone interact. energy: -0.280
local terms energy: -160.951373
where:
bonds (distance) C4'-P energy: -28.392
bonds (distance) P-C4' energy: -27.385
flat angles C4'-P-C4' energy: -33.809
flat angles P-C4'-P energy: -24.484
tors. eta vs tors. theta energy: -46.882
Dist. restrs. and SS energy: 0.255 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.136 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 92
Temperature: 1.000000
Total energy: -550.008125 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.008125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.180553 (E_RNA)
where:
Base-Base interactions energy: -393.104
where: short stacking energy: -152.817
Base-Backbone interact. energy: -0.005
local terms energy: -157.071478
where:
bonds (distance) C4'-P energy: -25.642
bonds (distance) P-C4' energy: -28.291
flat angles C4'-P-C4' energy: -30.928
flat angles P-C4'-P energy: -22.398
tors. eta vs tors. theta energy: -49.812
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: 8
=====================================
Write number: 92
Temperature: 1.050000
Total energy: -535.360687 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.360687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.824200 (E_RNA)
where:
Base-Base interactions energy: -384.124
where: short stacking energy: -147.621
Base-Backbone interact. energy: -0.052
local terms energy: -151.648995
where:
bonds (distance) C4'-P energy: -27.821
bonds (distance) P-C4' energy: -25.346
flat angles C4'-P-C4' energy: -33.969
flat angles P-C4'-P energy: -19.301
tors. eta vs tors. theta energy: -45.212
Dist. restrs. and SS energy: 0.464 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 92
Temperature: 1.100000
Total energy: -530.943799 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.943799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.105849 (E_RNA)
where:
Base-Base interactions energy: -378.442
where: short stacking energy: -148.232
Base-Backbone interact. energy: -0.037
local terms energy: -152.626997
where:
bonds (distance) C4'-P energy: -26.360
bonds (distance) P-C4' energy: -27.699
flat angles C4'-P-C4' energy: -33.606
flat angles P-C4'-P energy: -19.795
tors. eta vs tors. theta energy: -45.167
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: 6, replica: 6
=====================================
Write number: 92
Temperature: 1.150000
Total energy: -520.119956 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.119956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.431628 (E_RNA)
where:
Base-Base interactions energy: -365.133
where: short stacking energy: -138.542
Base-Backbone interact. energy: -0.003
local terms energy: -155.295616
where:
bonds (distance) C4'-P energy: -26.624
bonds (distance) P-C4' energy: -25.213
flat angles C4'-P-C4' energy: -32.047
flat angles P-C4'-P energy: -23.624
tors. eta vs tors. theta energy: -47.787
Dist. restrs. and SS energy: 0.312 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 92
Temperature: 1.200000
Total energy: -484.696617 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -484.696617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -484.967107 (E_RNA)
where:
Base-Base interactions energy: -355.718
where: short stacking energy: -127.704
Base-Backbone interact. energy: -0.255
local terms energy: -128.994362
where:
bonds (distance) C4'-P energy: -19.672
bonds (distance) P-C4' energy: -24.246
flat angles C4'-P-C4' energy: -26.856
flat angles P-C4'-P energy: -18.927
tors. eta vs tors. theta energy: -39.294
Dist. restrs. and SS energy: 0.270 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 92
Temperature: 1.250000
Total energy: -458.238373 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -458.238373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -459.355972 (E_RNA)
where:
Base-Base interactions energy: -325.208
where: short stacking energy: -119.583
Base-Backbone interact. energy: 0.103
local terms energy: -134.250789
where:
bonds (distance) C4'-P energy: -28.011
bonds (distance) P-C4' energy: -21.753
flat angles C4'-P-C4' energy: -26.265
flat angles P-C4'-P energy: -22.691
tors. eta vs tors. theta energy: -35.532
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: 9, replica: 5
=====================================
Write number: 92
Temperature: 1.300000
Total energy: -430.915192 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -430.915192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -434.205899 (E_RNA)
where:
Base-Base interactions energy: -305.445
where: short stacking energy: -113.377
Base-Backbone interact. energy: 1.449
local terms energy: -132.187759
where:
bonds (distance) C4'-P energy: -25.480
bonds (distance) P-C4' energy: -21.304
flat angles C4'-P-C4' energy: -31.746
flat angles P-C4'-P energy: -21.017
tors. eta vs tors. theta energy: -32.642
Dist. restrs. and SS energy: 3.291 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.978 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 92
Temperature: 1.350000
Total energy: -438.760799 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -438.760799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -442.276769 (E_RNA)
where:
Base-Base interactions energy: -330.955
where: short stacking energy: -133.689
Base-Backbone interact. energy: -0.221
local terms energy: -111.327657
where:
bonds (distance) C4'-P energy: -16.269
bonds (distance) P-C4' energy: -22.695
flat angles C4'-P-C4' energy: -19.642
flat angles P-C4'-P energy: -13.462
tors. eta vs tors. theta energy: -39.259
Dist. restrs. and SS energy: 3.516 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.226 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 93
Temperature: 0.900000
Total energy: -563.789486 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.789486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.972026 (E_RNA)
where:
Base-Base interactions energy: -402.833
where: short stacking energy: -160.709
Base-Backbone interact. energy: -0.059
local terms energy: -161.080500
where:
bonds (distance) C4'-P energy: -28.138
bonds (distance) P-C4' energy: -26.854
flat angles C4'-P-C4' energy: -32.973
flat angles P-C4'-P energy: -22.536
tors. eta vs tors. theta energy: -50.579
Dist. restrs. and SS energy: 0.183 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 93
Temperature: 0.950000
Total energy: -555.478456 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.478456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.552083 (E_RNA)
where:
Base-Base interactions energy: -398.257
where: short stacking energy: -157.659
Base-Backbone interact. energy: -0.103
local terms energy: -157.885612
where:
bonds (distance) C4'-P energy: -25.016
bonds (distance) P-C4' energy: -29.056
flat angles C4'-P-C4' energy: -30.167
flat angles P-C4'-P energy: -23.339
tors. eta vs tors. theta energy: -50.308
Dist. restrs. and SS energy: 0.074 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.693 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 93
Temperature: 1.000000
Total energy: -560.746499 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.746499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.202470 (E_RNA)
where:
Base-Base interactions energy: -395.706
where: short stacking energy: -161.939
Base-Backbone interact. energy: -0.032
local terms energy: -165.463958
where:
bonds (distance) C4'-P energy: -23.121
bonds (distance) P-C4' energy: -31.838
flat angles C4'-P-C4' energy: -35.485
flat angles P-C4'-P energy: -23.282
tors. eta vs tors. theta energy: -51.739
Dist. restrs. and SS energy: 0.456 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 93
Temperature: 1.050000
Total energy: -539.506645 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.506645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.990716 (E_RNA)
where:
Base-Base interactions energy: -382.909
where: short stacking energy: -149.839
Base-Backbone interact. energy: -0.051
local terms energy: -157.030780
where:
bonds (distance) C4'-P energy: -24.120
bonds (distance) P-C4' energy: -24.857
flat angles C4'-P-C4' energy: -33.812
flat angles P-C4'-P energy: -25.837
tors. eta vs tors. theta energy: -48.405
Dist. restrs. and SS energy: 0.484 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 93
Temperature: 1.100000
Total energy: -528.658547 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.658547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.982201 (E_RNA)
where:
Base-Base interactions energy: -383.740
where: short stacking energy: -152.923
Base-Backbone interact. energy: -0.008
local terms energy: -145.234242
where:
bonds (distance) C4'-P energy: -28.730
bonds (distance) P-C4' energy: -18.604
flat angles C4'-P-C4' energy: -25.782
flat angles P-C4'-P energy: -23.484
tors. eta vs tors. theta energy: -48.633
Dist. restrs. and SS energy: 0.324 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 93
Temperature: 1.150000
Total energy: -514.615618 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.615618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.804054 (E_RNA)
where:
Base-Base interactions energy: -368.929
where: short stacking energy: -140.542
Base-Backbone interact. energy: -0.912
local terms energy: -144.962993
where:
bonds (distance) C4'-P energy: -28.533
bonds (distance) P-C4' energy: -26.493
flat angles C4'-P-C4' energy: -28.585
flat angles P-C4'-P energy: -18.470
tors. eta vs tors. theta energy: -42.881
Dist. restrs. and SS energy: 0.188 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 93
Temperature: 1.200000
Total energy: -488.235938 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -488.235938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -488.426289 (E_RNA)
where:
Base-Base interactions energy: -359.452
where: short stacking energy: -133.813
Base-Backbone interact. energy: -0.088
local terms energy: -130.373563
where:
bonds (distance) C4'-P energy: -24.242
bonds (distance) P-C4' energy: -25.349
flat angles C4'-P-C4' energy: -25.084
flat angles P-C4'-P energy: -15.917
tors. eta vs tors. theta energy: -39.781
Dist. restrs. and SS energy: 0.190 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.487 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 93
Temperature: 1.250000
Total energy: -452.851098 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -452.851098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -454.658783 (E_RNA)
where:
Base-Base interactions energy: -318.075
where: short stacking energy: -115.611
Base-Backbone interact. energy: -0.261
local terms energy: -136.322730
where:
bonds (distance) C4'-P energy: -26.639
bonds (distance) P-C4' energy: -28.336
flat angles C4'-P-C4' energy: -28.358
flat angles P-C4'-P energy: -18.948
tors. eta vs tors. theta energy: -34.042
Dist. restrs. and SS energy: 1.808 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 93
Temperature: 1.300000
Total energy: -433.554908 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -433.554908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -435.629671 (E_RNA)
where:
Base-Base interactions energy: -316.000
where: short stacking energy: -116.559
Base-Backbone interact. energy: 0.800
local terms energy: -120.429557
where:
bonds (distance) C4'-P energy: -24.657
bonds (distance) P-C4' energy: -22.781
flat angles C4'-P-C4' energy: -20.000
flat angles P-C4'-P energy: -19.387
tors. eta vs tors. theta energy: -33.604
Dist. restrs. and SS energy: 2.075 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 93
Temperature: 1.350000
Total energy: -413.955498 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -413.955498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -416.624348 (E_RNA)
where:
Base-Base interactions energy: -313.391
where: short stacking energy: -119.387
Base-Backbone interact. energy: -0.084
local terms energy: -103.180166
where:
bonds (distance) C4'-P energy: -24.087
bonds (distance) P-C4' energy: -14.831
flat angles C4'-P-C4' energy: -21.009
flat angles P-C4'-P energy: -10.419
tors. eta vs tors. theta energy: -32.834
Dist. restrs. and SS energy: 2.669 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.031 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 94
Temperature: 0.900000
Total energy: -554.534337 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.534337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.603448 (E_RNA)
where:
Base-Base interactions energy: -400.035
where: short stacking energy: -154.178
Base-Backbone interact. energy: -0.025
local terms energy: -154.542675
where:
bonds (distance) C4'-P energy: -22.459
bonds (distance) P-C4' energy: -28.252
flat angles C4'-P-C4' energy: -32.082
flat angles P-C4'-P energy: -20.650
tors. eta vs tors. theta energy: -51.099
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: 2
=====================================
Write number: 94
Temperature: 0.950000
Total energy: -558.134715 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.134715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.220857 (E_RNA)
where:
Base-Base interactions energy: -395.454
where: short stacking energy: -159.297
Base-Backbone interact. energy: -0.078
local terms energy: -162.688309
where:
bonds (distance) C4'-P energy: -28.029
bonds (distance) P-C4' energy: -27.885
flat angles C4'-P-C4' energy: -31.768
flat angles P-C4'-P energy: -23.050
tors. eta vs tors. theta energy: -51.955
Dist. restrs. and SS energy: 0.086 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 94
Temperature: 1.000000
Total energy: -549.208499 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.208499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.482191 (E_RNA)
where:
Base-Base interactions energy: -393.048
where: short stacking energy: -148.887
Base-Backbone interact. energy: -0.001
local terms energy: -156.432859
where:
bonds (distance) C4'-P energy: -25.211
bonds (distance) P-C4' energy: -24.714
flat angles C4'-P-C4' energy: -35.891
flat angles P-C4'-P energy: -23.575
tors. eta vs tors. theta energy: -47.042
Dist. restrs. and SS energy: 0.274 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 94
Temperature: 1.050000
Total energy: -543.236134 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.236134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.499135 (E_RNA)
where:
Base-Base interactions energy: -387.694
where: short stacking energy: -150.966
Base-Backbone interact. energy: -0.002
local terms energy: -155.802787
where:
bonds (distance) C4'-P energy: -26.272
bonds (distance) P-C4' energy: -32.348
flat angles C4'-P-C4' energy: -30.327
flat angles P-C4'-P energy: -19.045
tors. eta vs tors. theta energy: -47.812
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: 6
=====================================
Write number: 94
Temperature: 1.100000
Total energy: -526.155080 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.155080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.359185 (E_RNA)
where:
Base-Base interactions energy: -373.542
where: short stacking energy: -146.910
Base-Backbone interact. energy: -0.005
local terms energy: -152.812122
where:
bonds (distance) C4'-P energy: -29.476
bonds (distance) P-C4' energy: -26.521
flat angles C4'-P-C4' energy: -29.754
flat angles P-C4'-P energy: -21.169
tors. eta vs tors. theta energy: -45.891
Dist. restrs. and SS energy: 0.204 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 94
Temperature: 1.150000
Total energy: -523.466730 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.466730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.664683 (E_RNA)
where:
Base-Base interactions energy: -375.407
where: short stacking energy: -144.546
Base-Backbone interact. energy: -0.447
local terms energy: -147.811532
where:
bonds (distance) C4'-P energy: -20.891
bonds (distance) P-C4' energy: -26.985
flat angles C4'-P-C4' energy: -34.265
flat angles P-C4'-P energy: -20.822
tors. eta vs tors. theta energy: -44.848
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: 7, replica: 7
=====================================
Write number: 94
Temperature: 1.200000
Total energy: -487.631366 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -487.631366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -488.173827 (E_RNA)
where:
Base-Base interactions energy: -358.489
where: short stacking energy: -130.515
Base-Backbone interact. energy: 3.410
local terms energy: -134.043883
where:
bonds (distance) C4'-P energy: -17.390
bonds (distance) P-C4' energy: -31.580
flat angles C4'-P-C4' energy: -26.573
flat angles P-C4'-P energy: -17.329
tors. eta vs tors. theta energy: -41.171
Dist. restrs. and SS energy: 0.542 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.950 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 94
Temperature: 1.250000
Total energy: -436.009803 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -436.009803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -437.529612 (E_RNA)
where:
Base-Base interactions energy: -318.902
where: short stacking energy: -116.609
Base-Backbone interact. energy: 2.030
local terms energy: -121.106971
where:
bonds (distance) C4'-P energy: -16.183
bonds (distance) P-C4' energy: -31.387
flat angles C4'-P-C4' energy: -24.204
flat angles P-C4'-P energy: -16.937
tors. eta vs tors. theta energy: -32.396
Dist. restrs. and SS energy: 1.520 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.450 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 94
Temperature: 1.300000
Total energy: -454.686114 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -454.686114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -455.242429 (E_RNA)
where:
Base-Base interactions energy: -336.288
where: short stacking energy: -125.796
Base-Backbone interact. energy: -0.585
local terms energy: -118.369219
where:
bonds (distance) C4'-P energy: -15.647
bonds (distance) P-C4' energy: -30.325
flat angles C4'-P-C4' energy: -23.647
flat angles P-C4'-P energy: -13.935
tors. eta vs tors. theta energy: -34.816
Dist. restrs. and SS energy: 0.556 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 94
Temperature: 1.350000
Total energy: -416.498520 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -416.498520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -417.892609 (E_RNA)
where:
Base-Base interactions energy: -296.861
where: short stacking energy: -105.967
Base-Backbone interact. energy: 0.748
local terms energy: -121.779787
where:
bonds (distance) C4'-P energy: -23.099
bonds (distance) P-C4' energy: -19.829
flat angles C4'-P-C4' energy: -25.803
flat angles P-C4'-P energy: -24.125
tors. eta vs tors. theta energy: -28.923
Dist. restrs. and SS energy: 1.394 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 95
Temperature: 0.900000
Total energy: -560.558859 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.558859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.408117 (E_RNA)
where:
Base-Base interactions energy: -402.169
where: short stacking energy: -160.262
Base-Backbone interact. energy: -0.129
local terms energy: -159.307029
where:
bonds (distance) C4'-P energy: -29.571
bonds (distance) P-C4' energy: -28.002
flat angles C4'-P-C4' energy: -31.486
flat angles P-C4'-P energy: -21.075
tors. eta vs tors. theta energy: -49.173
Dist. restrs. and SS energy: 0.849 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.197 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 95
Temperature: 0.950000
Total energy: -554.973936 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.973936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.070191 (E_RNA)
where:
Base-Base interactions energy: -395.736
where: short stacking energy: -149.108
Base-Backbone interact. energy: -0.001
local terms energy: -159.333768
where:
bonds (distance) C4'-P energy: -28.056
bonds (distance) P-C4' energy: -24.590
flat angles C4'-P-C4' energy: -34.320
flat angles P-C4'-P energy: -25.122
tors. eta vs tors. theta energy: -47.246
Dist. restrs. and SS energy: 0.096 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 95
Temperature: 1.000000
Total energy: -552.605497 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.605497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.727239 (E_RNA)
where:
Base-Base interactions energy: -392.013
where: short stacking energy: -155.486
Base-Backbone interact. energy: -0.003
local terms energy: -160.711522
where:
bonds (distance) C4'-P energy: -22.419
bonds (distance) P-C4' energy: -33.387
flat angles C4'-P-C4' energy: -30.150
flat angles P-C4'-P energy: -23.985
tors. eta vs tors. theta energy: -50.770
Dist. restrs. and SS energy: 0.122 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 95
Temperature: 1.050000
Total energy: -544.733321 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.733321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.039332 (E_RNA)
where:
Base-Base interactions energy: -384.584
where: short stacking energy: -154.715
Base-Backbone interact. energy: -0.367
local terms energy: -160.088367
where:
bonds (distance) C4'-P energy: -24.090
bonds (distance) P-C4' energy: -26.630
flat angles C4'-P-C4' energy: -33.627
flat angles P-C4'-P energy: -26.760
tors. eta vs tors. theta energy: -48.981
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: 5, replica: 6
=====================================
Write number: 95
Temperature: 1.100000
Total energy: -531.192462 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.192462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.417386 (E_RNA)
where:
Base-Base interactions energy: -379.922
where: short stacking energy: -145.497
Base-Backbone interact. energy: -0.008
local terms energy: -152.064395
where:
bonds (distance) C4'-P energy: -23.163
bonds (distance) P-C4' energy: -25.954
flat angles C4'-P-C4' energy: -31.854
flat angles P-C4'-P energy: -22.974
tors. eta vs tors. theta energy: -48.119
Dist. restrs. and SS energy: 0.225 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.577 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 95
Temperature: 1.150000
Total energy: -503.171639 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.171639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.250663 (E_RNA)
where:
Base-Base interactions energy: -372.518
where: short stacking energy: -144.511
Base-Backbone interact. energy: -0.004
local terms energy: -130.850173
where:
bonds (distance) C4'-P energy: -21.921
bonds (distance) P-C4' energy: -17.978
flat angles C4'-P-C4' energy: -26.569
flat angles P-C4'-P energy: -22.075
tors. eta vs tors. theta energy: -42.307
Dist. restrs. and SS energy: 0.079 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.121 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 95
Temperature: 1.200000
Total energy: -504.495441 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.495441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.728612 (E_RNA)
where:
Base-Base interactions energy: -367.776
where: short stacking energy: -142.086
Base-Backbone interact. energy: -0.001
local terms energy: -136.951161
where:
bonds (distance) C4'-P energy: -16.979
bonds (distance) P-C4' energy: -20.063
flat angles C4'-P-C4' energy: -32.300
flat angles P-C4'-P energy: -19.820
tors. eta vs tors. theta energy: -47.789
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: 4
=====================================
Write number: 95
Temperature: 1.250000
Total energy: -459.211981 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -459.211981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -464.024376 (E_RNA)
where:
Base-Base interactions energy: -340.370
where: short stacking energy: -129.444
Base-Backbone interact. energy: -0.149
local terms energy: -123.506025
where:
bonds (distance) C4'-P energy: -21.253
bonds (distance) P-C4' energy: -23.099
flat angles C4'-P-C4' energy: -27.106
flat angles P-C4'-P energy: -16.322
tors. eta vs tors. theta energy: -35.726
Dist. restrs. and SS energy: 4.812 (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: 95
Temperature: 1.300000
Total energy: -434.409280 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -434.409280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -434.994386 (E_RNA)
where:
Base-Base interactions energy: -320.461
where: short stacking energy: -118.788
Base-Backbone interact. energy: -0.532
local terms energy: -114.001544
where:
bonds (distance) C4'-P energy: -17.457
bonds (distance) P-C4' energy: -24.309
flat angles C4'-P-C4' energy: -20.247
flat angles P-C4'-P energy: -20.438
tors. eta vs tors. theta energy: -31.550
Dist. restrs. and SS energy: 0.585 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 95
Temperature: 1.350000
Total energy: -414.846645 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -414.846645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -417.613057 (E_RNA)
where:
Base-Base interactions energy: -309.637
where: short stacking energy: -118.587
Base-Backbone interact. energy: -0.265
local terms energy: -107.711660
where:
bonds (distance) C4'-P energy: -17.210
bonds (distance) P-C4' energy: -20.066
flat angles C4'-P-C4' energy: -21.559
flat angles P-C4'-P energy: -13.461
tors. eta vs tors. theta energy: -35.416
Dist. restrs. and SS energy: 2.766 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 96
Temperature: 0.900000
Total energy: -559.047760 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.047760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.643325 (E_RNA)
where:
Base-Base interactions energy: -389.727
where: short stacking energy: -153.726
Base-Backbone interact. energy: -0.015
local terms energy: -169.900962
where:
bonds (distance) C4'-P energy: -29.588
bonds (distance) P-C4' energy: -32.041
flat angles C4'-P-C4' energy: -31.325
flat angles P-C4'-P energy: -26.428
tors. eta vs tors. theta energy: -50.519
Dist. restrs. and SS energy: 0.596 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 96
Temperature: 0.950000
Total energy: -561.711994 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.711994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.995781 (E_RNA)
where:
Base-Base interactions energy: -398.722
where: short stacking energy: -155.055
Base-Backbone interact. energy: -0.007
local terms energy: -163.266822
where:
bonds (distance) C4'-P energy: -28.844
bonds (distance) P-C4' energy: -28.640
flat angles C4'-P-C4' energy: -32.425
flat angles P-C4'-P energy: -25.532
tors. eta vs tors. theta energy: -47.826
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: 96
Temperature: 1.000000
Total energy: -542.002808 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.002808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.159588 (E_RNA)
where:
Base-Base interactions energy: -393.547
where: short stacking energy: -154.032
Base-Backbone interact. energy: -0.033
local terms energy: -148.579503
where:
bonds (distance) C4'-P energy: -28.736
bonds (distance) P-C4' energy: -20.514
flat angles C4'-P-C4' energy: -32.110
flat angles P-C4'-P energy: -21.305
tors. eta vs tors. theta energy: -45.914
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: 4, replica: 10
=====================================
Write number: 96
Temperature: 1.050000
Total energy: -540.179933 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.179933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.505567 (E_RNA)
where:
Base-Base interactions energy: -384.842
where: short stacking energy: -154.153
Base-Backbone interact. energy: -0.066
local terms energy: -155.598170
where:
bonds (distance) C4'-P energy: -33.704
bonds (distance) P-C4' energy: -22.309
flat angles C4'-P-C4' energy: -30.867
flat angles P-C4'-P energy: -20.371
tors. eta vs tors. theta energy: -48.347
Dist. restrs. and SS energy: 0.326 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 96
Temperature: 1.100000
Total energy: -516.589755 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.589755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.845891 (E_RNA)
where:
Base-Base interactions energy: -363.093
where: short stacking energy: -130.644
Base-Backbone interact. energy: -0.257
local terms energy: -153.495700
where:
bonds (distance) C4'-P energy: -29.313
bonds (distance) P-C4' energy: -31.205
flat angles C4'-P-C4' energy: -29.995
flat angles P-C4'-P energy: -24.589
tors. eta vs tors. theta energy: -38.394
Dist. restrs. and SS energy: 0.256 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 96
Temperature: 1.150000
Total energy: -530.430225 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.430225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.643858 (E_RNA)
where:
Base-Base interactions energy: -377.970
where: short stacking energy: -143.096
Base-Backbone interact. energy: -0.418
local terms energy: -152.255743
where:
bonds (distance) C4'-P energy: -25.312
bonds (distance) P-C4' energy: -26.920
flat angles C4'-P-C4' energy: -32.234
flat angles P-C4'-P energy: -22.205
tors. eta vs tors. theta energy: -45.585
Dist. restrs. and SS energy: 0.214 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 96
Temperature: 1.200000
Total energy: -489.350968 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -489.350968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -489.619362 (E_RNA)
where:
Base-Base interactions energy: -360.986
where: short stacking energy: -130.397
Base-Backbone interact. energy: -0.451
local terms energy: -128.450961
where:
bonds (distance) C4'-P energy: -26.068
bonds (distance) P-C4' energy: -16.607
flat angles C4'-P-C4' energy: -26.338
flat angles P-C4'-P energy: -20.057
tors. eta vs tors. theta energy: -39.381
Dist. restrs. and SS energy: 0.268 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.268 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 96
Temperature: 1.250000
Total energy: -491.315293 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -491.315293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -491.867491 (E_RNA)
where:
Base-Base interactions energy: -356.591
where: short stacking energy: -135.438
Base-Backbone interact. energy: -0.086
local terms energy: -135.508111
where:
bonds (distance) C4'-P energy: -22.248
bonds (distance) P-C4' energy: -19.556
flat angles C4'-P-C4' energy: -29.081
flat angles P-C4'-P energy: -23.082
tors. eta vs tors. theta energy: -41.541
Dist. restrs. and SS energy: 0.552 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.318 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 96
Temperature: 1.300000
Total energy: -406.924568 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -406.924568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -409.371742 (E_RNA)
where:
Base-Base interactions energy: -295.421
where: short stacking energy: -107.407
Base-Backbone interact. energy: 2.323
local terms energy: -116.273205
where:
bonds (distance) C4'-P energy: -22.444
bonds (distance) P-C4' energy: -18.650
flat angles C4'-P-C4' energy: -23.553
flat angles P-C4'-P energy: -21.253
tors. eta vs tors. theta energy: -30.373
Dist. restrs. and SS energy: 2.447 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 96
Temperature: 1.350000
Total energy: -422.526580 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -422.526580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -425.728775 (E_RNA)
where:
Base-Base interactions energy: -302.693
where: short stacking energy: -115.521
Base-Backbone interact. energy: -0.171
local terms energy: -122.995939
where:
bonds (distance) C4'-P energy: -21.096
bonds (distance) P-C4' energy: -21.809
flat angles C4'-P-C4' energy: -24.797
flat angles P-C4'-P energy: -23.246
tors. eta vs tors. theta energy: -32.048
Dist. restrs. and SS energy: 3.202 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.131 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 97
Temperature: 0.900000
Total energy: -560.532087 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.532087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.803905 (E_RNA)
where:
Base-Base interactions energy: -398.214
where: short stacking energy: -159.277
Base-Backbone interact. energy: -0.165
local terms energy: -162.424444
where:
bonds (distance) C4'-P energy: -27.520
bonds (distance) P-C4' energy: -26.723
flat angles C4'-P-C4' energy: -35.105
flat angles P-C4'-P energy: -26.477
tors. eta vs tors. theta energy: -46.599
Dist. restrs. and SS energy: 0.272 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 97
Temperature: 0.950000
Total energy: -553.080788 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.080788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.686509 (E_RNA)
where:
Base-Base interactions energy: -390.230
where: short stacking energy: -162.982
Base-Backbone interact. energy: -0.243
local terms energy: -163.214253
where:
bonds (distance) C4'-P energy: -29.858
bonds (distance) P-C4' energy: -25.515
flat angles C4'-P-C4' energy: -36.334
flat angles P-C4'-P energy: -25.125
tors. eta vs tors. theta energy: -46.382
Dist. restrs. and SS energy: 0.606 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 97
Temperature: 1.000000
Total energy: -551.783499 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.783499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.090143 (E_RNA)
where:
Base-Base interactions energy: -390.934
where: short stacking energy: -154.068
Base-Backbone interact. energy: -0.813
local terms energy: -160.451048
where:
bonds (distance) C4'-P energy: -25.620
bonds (distance) P-C4' energy: -29.963
flat angles C4'-P-C4' energy: -36.182
flat angles P-C4'-P energy: -21.064
tors. eta vs tors. theta energy: -47.622
Dist. restrs. and SS energy: 0.307 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.108 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 97
Temperature: 1.050000
Total energy: -532.444299 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.444299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.462704 (E_RNA)
where:
Base-Base interactions energy: -384.124
where: short stacking energy: -149.255
Base-Backbone interact. energy: 0.052
local terms energy: -148.390767
where:
bonds (distance) C4'-P energy: -27.828
bonds (distance) P-C4' energy: -26.685
flat angles C4'-P-C4' energy: -27.216
flat angles P-C4'-P energy: -19.337
tors. eta vs tors. theta energy: -47.326
Dist. restrs. and SS energy: 0.018 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 97
Temperature: 1.100000
Total energy: -499.899352 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.899352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.127248 (E_RNA)
where:
Base-Base interactions energy: -365.587
where: short stacking energy: -129.678
Base-Backbone interact. energy: -0.246
local terms energy: -134.293690
where:
bonds (distance) C4'-P energy: -16.177
bonds (distance) P-C4' energy: -24.114
flat angles C4'-P-C4' energy: -28.324
flat angles P-C4'-P energy: -23.829
tors. eta vs tors. theta energy: -41.849
Dist. restrs. and SS energy: 0.228 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 97
Temperature: 1.150000
Total energy: -515.847572 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.847572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.142340 (E_RNA)
where:
Base-Base interactions energy: -359.686
where: short stacking energy: -138.712
Base-Backbone interact. energy: -0.102
local terms energy: -156.354771
where:
bonds (distance) C4'-P energy: -25.096
bonds (distance) P-C4' energy: -27.438
flat angles C4'-P-C4' energy: -33.335
flat angles P-C4'-P energy: -26.555
tors. eta vs tors. theta energy: -43.930
Dist. restrs. and SS energy: 0.295 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 97
Temperature: 1.200000
Total energy: -485.202524 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -485.202524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -485.253676 (E_RNA)
where:
Base-Base interactions energy: -359.683
where: short stacking energy: -134.882
Base-Backbone interact. energy: -0.533
local terms energy: -126.259517
where:
bonds (distance) C4'-P energy: -16.097
bonds (distance) P-C4' energy: -18.838
flat angles C4'-P-C4' energy: -27.678
flat angles P-C4'-P energy: -23.320
tors. eta vs tors. theta energy: -40.327
Dist. restrs. and SS energy: 0.051 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.222 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 97
Temperature: 1.250000
Total energy: -497.888126 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -497.888126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -498.237541 (E_RNA)
where:
Base-Base interactions energy: -369.383
where: short stacking energy: -148.731
Base-Backbone interact. energy: -0.005
local terms energy: -128.849904
where:
bonds (distance) C4'-P energy: -22.171
bonds (distance) P-C4' energy: -15.562
flat angles C4'-P-C4' energy: -27.307
flat angles P-C4'-P energy: -16.524
tors. eta vs tors. theta energy: -47.285
Dist. restrs. and SS energy: 0.349 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 97
Temperature: 1.300000
Total energy: -417.511634 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -417.511634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -418.711979 (E_RNA)
where:
Base-Base interactions energy: -302.359
where: short stacking energy: -107.073
Base-Backbone interact. energy: 0.282
local terms energy: -116.634612
where:
bonds (distance) C4'-P energy: -24.269
bonds (distance) P-C4' energy: -23.547
flat angles C4'-P-C4' energy: -25.359
flat angles P-C4'-P energy: -16.473
tors. eta vs tors. theta energy: -26.986
Dist. restrs. and SS energy: 1.200 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 97
Temperature: 1.350000
Total energy: -435.392477 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -435.392477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -436.523112 (E_RNA)
where:
Base-Base interactions energy: -306.084
where: short stacking energy: -105.971
Base-Backbone interact. energy: -0.271
local terms energy: -130.169037
where:
bonds (distance) C4'-P energy: -27.084
bonds (distance) P-C4' energy: -22.282
flat angles C4'-P-C4' energy: -26.316
flat angles P-C4'-P energy: -20.926
tors. eta vs tors. theta energy: -33.561
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: 2
=====================================
Write number: 98
Temperature: 0.900000
Total energy: -563.051693 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.051693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.314067 (E_RNA)
where:
Base-Base interactions energy: -401.297
where: short stacking energy: -156.898
Base-Backbone interact. energy: -0.234
local terms energy: -161.782976
where:
bonds (distance) C4'-P energy: -27.109
bonds (distance) P-C4' energy: -29.083
flat angles C4'-P-C4' energy: -33.763
flat angles P-C4'-P energy: -20.326
tors. eta vs tors. theta energy: -51.502
Dist. restrs. and SS energy: 0.262 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 98
Temperature: 0.950000
Total energy: -552.008203 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.008203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.181737 (E_RNA)
where:
Base-Base interactions energy: -395.034
where: short stacking energy: -154.746
Base-Backbone interact. energy: -0.008
local terms energy: -157.491650
where:
bonds (distance) C4'-P energy: -22.103
bonds (distance) P-C4' energy: -28.421
flat angles C4'-P-C4' energy: -31.479
flat angles P-C4'-P energy: -25.654
tors. eta vs tors. theta energy: -49.835
Dist. restrs. and SS energy: 0.174 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.352 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 98
Temperature: 1.000000
Total energy: -540.869131 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.869131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.556770 (E_RNA)
where:
Base-Base interactions energy: -387.813
where: short stacking energy: -152.664
Base-Backbone interact. energy: -0.342
local terms energy: -153.401743
where:
bonds (distance) C4'-P energy: -26.265
bonds (distance) P-C4' energy: -23.756
flat angles C4'-P-C4' energy: -33.599
flat angles P-C4'-P energy: -22.565
tors. eta vs tors. theta energy: -47.217
Dist. restrs. and SS energy: 0.688 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 98
Temperature: 1.050000
Total energy: -539.313820 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.313820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.695446 (E_RNA)
where:
Base-Base interactions energy: -387.264
where: short stacking energy: -156.058
Base-Backbone interact. energy: -0.002
local terms energy: -152.429114
where:
bonds (distance) C4'-P energy: -25.209
bonds (distance) P-C4' energy: -21.677
flat angles C4'-P-C4' energy: -33.484
flat angles P-C4'-P energy: -25.273
tors. eta vs tors. theta energy: -46.787
Dist. restrs. and SS energy: 0.382 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 98
Temperature: 1.100000
Total energy: -528.151343 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.151343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.832017 (E_RNA)
where:
Base-Base interactions energy: -386.258
where: short stacking energy: -152.015
Base-Backbone interact. energy: -0.287
local terms energy: -142.286463
where:
bonds (distance) C4'-P energy: -24.170
bonds (distance) P-C4' energy: -25.562
flat angles C4'-P-C4' energy: -27.911
flat angles P-C4'-P energy: -16.616
tors. eta vs tors. theta energy: -48.027
Dist. restrs. and SS energy: 0.681 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 98
Temperature: 1.150000
Total energy: -505.726313 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.726313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.925021 (E_RNA)
where:
Base-Base interactions energy: -369.835
where: short stacking energy: -138.156
Base-Backbone interact. energy: -0.001
local terms energy: -136.592813
where:
bonds (distance) C4'-P energy: -22.783
bonds (distance) P-C4' energy: -19.529
flat angles C4'-P-C4' energy: -31.607
flat angles P-C4'-P energy: -20.070
tors. eta vs tors. theta energy: -42.604
Dist. restrs. and SS energy: 0.199 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.504 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 98
Temperature: 1.200000
Total energy: -512.491450 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.491450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.022155 (E_RNA)
where:
Base-Base interactions energy: -369.538
where: short stacking energy: -146.000
Base-Backbone interact. energy: -0.013
local terms energy: -143.471071
where:
bonds (distance) C4'-P energy: -23.980
bonds (distance) P-C4' energy: -28.896
flat angles C4'-P-C4' energy: -23.770
flat angles P-C4'-P energy: -22.383
tors. eta vs tors. theta energy: -44.442
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: 4
=====================================
Write number: 98
Temperature: 1.250000
Total energy: -472.247197 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -472.247197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -473.512372 (E_RNA)
where:
Base-Base interactions energy: -349.680
where: short stacking energy: -133.689
Base-Backbone interact. energy: -0.341
local terms energy: -123.743503
where:
bonds (distance) C4'-P energy: -22.738
bonds (distance) P-C4' energy: -12.473
flat angles C4'-P-C4' energy: -22.557
flat angles P-C4'-P energy: -23.238
tors. eta vs tors. theta energy: -42.738
Dist. restrs. and SS energy: 1.265 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.252 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 98
Temperature: 1.300000
Total energy: -454.632343 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -454.632343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -456.165384 (E_RNA)
where:
Base-Base interactions energy: -325.627
where: short stacking energy: -124.488
Base-Backbone interact. energy: -1.282
local terms energy: -129.256155
where:
bonds (distance) C4'-P energy: -21.850
bonds (distance) P-C4' energy: -27.995
flat angles C4'-P-C4' energy: -23.174
flat angles P-C4'-P energy: -22.715
tors. eta vs tors. theta energy: -33.522
Dist. restrs. and SS energy: 1.533 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 98
Temperature: 1.350000
Total energy: -408.883906 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -408.883906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -411.975342 (E_RNA)
where:
Base-Base interactions energy: -295.738
where: short stacking energy: -111.676
Base-Backbone interact. energy: -0.238
local terms energy: -115.999596
where:
bonds (distance) C4'-P energy: -25.683
bonds (distance) P-C4' energy: -13.822
flat angles C4'-P-C4' energy: -30.118
flat angles P-C4'-P energy: -14.018
tors. eta vs tors. theta energy: -32.359
Dist. restrs. and SS energy: 3.091 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 99
Temperature: 0.900000
Total energy: -556.031672 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.031672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.151008 (E_RNA)
where:
Base-Base interactions energy: -388.623
where: short stacking energy: -156.154
Base-Backbone interact. energy: -0.259
local terms energy: -167.268463
where:
bonds (distance) C4'-P energy: -28.206
bonds (distance) P-C4' energy: -32.376
flat angles C4'-P-C4' energy: -34.566
flat angles P-C4'-P energy: -20.548
tors. eta vs tors. theta energy: -51.572
Dist. restrs. and SS energy: 0.119 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 99
Temperature: 0.950000
Total energy: -561.452576 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.452576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.614022 (E_RNA)
where:
Base-Base interactions energy: -401.529
where: short stacking energy: -157.752
Base-Backbone interact. energy: 0.085
local terms energy: -160.169869
where:
bonds (distance) C4'-P energy: -29.566
bonds (distance) P-C4' energy: -24.466
flat angles C4'-P-C4' energy: -33.640
flat angles P-C4'-P energy: -24.019
tors. eta vs tors. theta energy: -48.479
Dist. restrs. and SS energy: 0.161 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 99
Temperature: 1.000000
Total energy: -539.116643 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.116643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.347446 (E_RNA)
where:
Base-Base interactions energy: -388.744
where: short stacking energy: -157.619
Base-Backbone interact. energy: -0.077
local terms energy: -150.849047
where:
bonds (distance) C4'-P energy: -26.656
bonds (distance) P-C4' energy: -27.419
flat angles C4'-P-C4' energy: -24.921
flat angles P-C4'-P energy: -20.317
tors. eta vs tors. theta energy: -51.535
Dist. restrs. and SS energy: 0.231 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.322 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 99
Temperature: 1.050000
Total energy: -535.732789 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.732789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.820114 (E_RNA)
where:
Base-Base interactions energy: -384.463
where: short stacking energy: -151.327
Base-Backbone interact. energy: -0.073
local terms energy: -151.283582
where:
bonds (distance) C4'-P energy: -26.098
bonds (distance) P-C4' energy: -26.039
flat angles C4'-P-C4' energy: -31.441
flat angles P-C4'-P energy: -16.050
tors. eta vs tors. theta energy: -51.655
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: 6
=====================================
Write number: 99
Temperature: 1.100000
Total energy: -524.415441 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.415441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.686309 (E_RNA)
where:
Base-Base interactions energy: -369.065
where: short stacking energy: -144.871
Base-Backbone interact. energy: -0.648
local terms energy: -155.421744
where:
bonds (distance) C4'-P energy: -26.242
bonds (distance) P-C4' energy: -28.912
flat angles C4'-P-C4' energy: -31.638
flat angles P-C4'-P energy: -23.826
tors. eta vs tors. theta energy: -44.803
Dist. restrs. and SS energy: 0.271 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.448 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 99
Temperature: 1.150000
Total energy: -506.363335 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.363335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.641617 (E_RNA)
where:
Base-Base interactions energy: -374.718
where: short stacking energy: -141.285
Base-Backbone interact. energy: 0.570
local terms energy: -132.494281
where:
bonds (distance) C4'-P energy: -18.228
bonds (distance) P-C4' energy: -25.921
flat angles C4'-P-C4' energy: -27.818
flat angles P-C4'-P energy: -19.334
tors. eta vs tors. theta energy: -41.193
Dist. restrs. and SS energy: 0.278 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 99
Temperature: 1.200000
Total energy: -497.349725 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -497.349725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -497.527020 (E_RNA)
where:
Base-Base interactions energy: -355.558
where: short stacking energy: -130.779
Base-Backbone interact. energy: -0.007
local terms energy: -142.379820
where:
bonds (distance) C4'-P energy: -21.217
bonds (distance) P-C4' energy: -29.300
flat angles C4'-P-C4' energy: -28.597
flat angles P-C4'-P energy: -19.656
tors. eta vs tors. theta energy: -43.610
Dist. restrs. and SS energy: 0.177 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.418 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 99
Temperature: 1.250000
Total energy: -478.675240 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -478.675240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -479.235309 (E_RNA)
where:
Base-Base interactions energy: -338.195
where: short stacking energy: -132.111
Base-Backbone interact. energy: -0.295
local terms energy: -140.745832
where:
bonds (distance) C4'-P energy: -20.551
bonds (distance) P-C4' energy: -32.665
flat angles C4'-P-C4' energy: -27.950
flat angles P-C4'-P energy: -19.858
tors. eta vs tors. theta energy: -39.722
Dist. restrs. and SS energy: 0.560 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 99
Temperature: 1.300000
Total energy: -441.252559 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -441.252559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -448.924252 (E_RNA)
where:
Base-Base interactions energy: -318.009
where: short stacking energy: -117.726
Base-Backbone interact. energy: -0.663
local terms energy: -130.252602
where:
bonds (distance) C4'-P energy: -28.606
bonds (distance) P-C4' energy: -24.914
flat angles C4'-P-C4' energy: -25.230
flat angles P-C4'-P energy: -18.725
tors. eta vs tors. theta energy: -32.779
Dist. restrs. and SS energy: 7.672 (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: 9
=====================================
Write number: 99
Temperature: 1.350000
Total energy: -410.201059 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -410.201059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -413.535781 (E_RNA)
where:
Base-Base interactions energy: -303.821
where: short stacking energy: -113.960
Base-Backbone interact. energy: 0.136
local terms energy: -109.851031
where:
bonds (distance) C4'-P energy: -18.096
bonds (distance) P-C4' energy: -23.418
flat angles C4'-P-C4' energy: -28.073
flat angles P-C4'-P energy: -12.268
tors. eta vs tors. theta energy: -27.996
Dist. restrs. and SS energy: 3.335 (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: 10
=====================================
Write number: 100
Temperature: 0.900000
Total energy: -562.304398 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.304398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.645093 (E_RNA)
where:
Base-Base interactions energy: -396.621
where: short stacking energy: -155.863
Base-Backbone interact. energy: -0.001
local terms energy: -166.022971
where:
bonds (distance) C4'-P energy: -29.666
bonds (distance) P-C4' energy: -33.584
flat angles C4'-P-C4' energy: -34.910
flat angles P-C4'-P energy: -22.999
tors. eta vs tors. theta energy: -44.864
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: 2
=====================================
Write number: 100
Temperature: 0.950000
Total energy: -547.424656 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.424656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.505571 (E_RNA)
where:
Base-Base interactions energy: -382.796
where: short stacking energy: -149.427
Base-Backbone interact. energy: -0.008
local terms energy: -164.930141
where:
bonds (distance) C4'-P energy: -26.101
bonds (distance) P-C4' energy: -32.572
flat angles C4'-P-C4' energy: -35.528
flat angles P-C4'-P energy: -24.363
tors. eta vs tors. theta energy: -46.366
Dist. restrs. and SS energy: 0.081 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.228 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 100
Temperature: 1.000000
Total energy: -544.606193 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.606193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.929894 (E_RNA)
where:
Base-Base interactions energy: -385.693
where: short stacking energy: -152.690
Base-Backbone interact. energy: -0.294
local terms energy: -159.003284
where:
bonds (distance) C4'-P energy: -28.991
bonds (distance) P-C4' energy: -25.103
flat angles C4'-P-C4' energy: -34.331
flat angles P-C4'-P energy: -20.757
tors. eta vs tors. theta energy: -49.821
Dist. restrs. and SS energy: 0.324 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.060 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 100
Temperature: 1.050000
Total energy: -531.281349 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.281349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.492439 (E_RNA)
where:
Base-Base interactions energy: -375.101
where: short stacking energy: -141.321
Base-Backbone interact. energy: -0.128
local terms energy: -156.263276
where:
bonds (distance) C4'-P energy: -30.914
bonds (distance) P-C4' energy: -29.688
flat angles C4'-P-C4' energy: -32.274
flat angles P-C4'-P energy: -17.291
tors. eta vs tors. theta energy: -46.095
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: 100
Temperature: 1.100000
Total energy: -524.895435 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.895435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.024234 (E_RNA)
where:
Base-Base interactions energy: -377.980
where: short stacking energy: -144.523
Base-Backbone interact. energy: -0.188
local terms energy: -146.857057
where:
bonds (distance) C4'-P energy: -22.606
bonds (distance) P-C4' energy: -21.611
flat angles C4'-P-C4' energy: -34.733
flat angles P-C4'-P energy: -20.721
tors. eta vs tors. theta energy: -47.186
Dist. restrs. and SS energy: 0.129 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 100
Temperature: 1.150000
Total energy: -517.486700 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.486700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.913577 (E_RNA)
where:
Base-Base interactions energy: -364.104
where: short stacking energy: -137.874
Base-Backbone interact. energy: -0.008
local terms energy: -153.801284
where:
bonds (distance) C4'-P energy: -27.713
bonds (distance) P-C4' energy: -25.924
flat angles C4'-P-C4' energy: -30.698
flat angles P-C4'-P energy: -21.135
tors. eta vs tors. theta energy: -48.332
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: 7
=====================================
Write number: 100
Temperature: 1.200000
Total energy: -505.218982 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.218982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.833479 (E_RNA)
where:
Base-Base interactions energy: -371.724
where: short stacking energy: -145.543
Base-Backbone interact. energy: -0.026
local terms energy: -136.306820
where:
bonds (distance) C4'-P energy: -21.230
bonds (distance) P-C4' energy: -25.282
flat angles C4'-P-C4' energy: -26.448
flat angles P-C4'-P energy: -17.003
tors. eta vs tors. theta energy: -46.345
Dist. restrs. and SS energy: 0.614 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.224 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 100
Temperature: 1.250000
Total energy: -494.904826 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -494.904826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -495.515561 (E_RNA)
where:
Base-Base interactions energy: -358.322
where: short stacking energy: -129.742
Base-Backbone interact. energy: -0.763
local terms energy: -136.771041
where:
bonds (distance) C4'-P energy: -23.906
bonds (distance) P-C4' energy: -24.575
flat angles C4'-P-C4' energy: -30.642
flat angles P-C4'-P energy: -20.208
tors. eta vs tors. theta energy: -37.439
Dist. restrs. and SS energy: 0.611 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.340 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 100
Temperature: 1.300000
Total energy: -401.160268 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -401.160268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -405.938387 (E_RNA)
where:
Base-Base interactions energy: -290.851
where: short stacking energy: -100.054
Base-Backbone interact. energy: 3.941
local terms energy: -119.029249
where:
bonds (distance) C4'-P energy: -25.464
bonds (distance) P-C4' energy: -23.584
flat angles C4'-P-C4' energy: -29.866
flat angles P-C4'-P energy: -14.507
tors. eta vs tors. theta energy: -25.608
Dist. restrs. and SS energy: 4.778 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 100
Temperature: 1.350000
Total energy: -423.243505 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -423.243505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -423.718305 (E_RNA)
where:
Base-Base interactions energy: -309.744
where: short stacking energy: -107.270
Base-Backbone interact. energy: -1.600
local terms energy: -112.374440
where:
bonds (distance) C4'-P energy: -20.466
bonds (distance) P-C4' energy: -20.660
flat angles C4'-P-C4' energy: -25.460
flat angles P-C4'-P energy: -15.068
tors. eta vs tors. theta energy: -30.721
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: 1, replica: 10
=====================================
Write number: 101
Temperature: 0.900000
Total energy: -566.456040 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -566.456040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -566.558006 (E_RNA)
where:
Base-Base interactions energy: -396.811
where: short stacking energy: -158.865
Base-Backbone interact. energy: -0.002
local terms energy: -169.745386
where:
bonds (distance) C4'-P energy: -29.698
bonds (distance) P-C4' energy: -32.226
flat angles C4'-P-C4' energy: -33.170
flat angles P-C4'-P energy: -22.874
tors. eta vs tors. theta energy: -51.777
Dist. restrs. and SS energy: 0.102 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 101
Temperature: 0.950000
Total energy: -553.513140 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.513140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.722300 (E_RNA)
where:
Base-Base interactions energy: -396.911
where: short stacking energy: -159.561
Base-Backbone interact. energy: -0.048
local terms energy: -156.763663
where:
bonds (distance) C4'-P energy: -25.635
bonds (distance) P-C4' energy: -27.878
flat angles C4'-P-C4' energy: -31.555
flat angles P-C4'-P energy: -21.455
tors. eta vs tors. theta energy: -50.240
Dist. restrs. and SS energy: 0.209 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 101
Temperature: 1.000000
Total energy: -551.368709 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.368709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.863438 (E_RNA)
where:
Base-Base interactions energy: -389.795
where: short stacking energy: -153.154
Base-Backbone interact. energy: -0.003
local terms energy: -162.064612
where:
bonds (distance) C4'-P energy: -31.547
bonds (distance) P-C4' energy: -30.627
flat angles C4'-P-C4' energy: -28.847
flat angles P-C4'-P energy: -21.227
tors. eta vs tors. theta energy: -49.817
Dist. restrs. and SS energy: 0.495 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 101
Temperature: 1.050000
Total energy: -526.332741 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.332741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.597758 (E_RNA)
where:
Base-Base interactions energy: -378.778
where: short stacking energy: -155.863
Base-Backbone interact. energy: -0.006
local terms energy: -147.813786
where:
bonds (distance) C4'-P energy: -17.491
bonds (distance) P-C4' energy: -29.682
flat angles C4'-P-C4' energy: -30.200
flat angles P-C4'-P energy: -23.678
tors. eta vs tors. theta energy: -46.763
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: 101
Temperature: 1.100000
Total energy: -527.391107 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.391107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.804269 (E_RNA)
where:
Base-Base interactions energy: -377.015
where: short stacking energy: -144.285
Base-Backbone interact. energy: -0.001
local terms energy: -150.806120
where:
bonds (distance) C4'-P energy: -21.785
bonds (distance) P-C4' energy: -29.669
flat angles C4'-P-C4' energy: -28.861
flat angles P-C4'-P energy: -22.016
tors. eta vs tors. theta energy: -48.475
Dist. restrs. and SS energy: 0.413 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.018 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 101
Temperature: 1.150000
Total energy: -513.796694 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.796694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.085936 (E_RNA)
where:
Base-Base interactions energy: -367.042
where: short stacking energy: -144.705
Base-Backbone interact. energy: -0.010
local terms energy: -151.044406
where:
bonds (distance) C4'-P energy: -24.494
bonds (distance) P-C4' energy: -24.846
flat angles C4'-P-C4' energy: -31.813
flat angles P-C4'-P energy: -22.688
tors. eta vs tors. theta energy: -47.204
Dist. restrs. and SS energy: 0.289 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 4.011 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 101
Temperature: 1.200000
Total energy: -513.716186 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.716186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.174785 (E_RNA)
where:
Base-Base interactions energy: -365.032
where: short stacking energy: -135.231
Base-Backbone interact. energy: 0.014
local terms energy: -149.156586
where:
bonds (distance) C4'-P energy: -26.501
bonds (distance) P-C4' energy: -25.672
flat angles C4'-P-C4' energy: -27.943
flat angles P-C4'-P energy: -24.005
tors. eta vs tors. theta energy: -45.035
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: 8, replica: 4
=====================================
Write number: 101
Temperature: 1.250000
Total energy: -488.694999 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -488.694999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -488.896161 (E_RNA)
where:
Base-Base interactions energy: -356.290
where: short stacking energy: -134.406
Base-Backbone interact. energy: -0.239
local terms energy: -132.367308
where:
bonds (distance) C4'-P energy: -18.831
bonds (distance) P-C4' energy: -26.761
flat angles C4'-P-C4' energy: -26.576
flat angles P-C4'-P energy: -21.369
tors. eta vs tors. theta energy: -38.830
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: 9, replica: 9
=====================================
Write number: 101
Temperature: 1.300000
Total energy: -408.539223 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -408.539223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -412.030794 (E_RNA)
where:
Base-Base interactions energy: -286.723
where: short stacking energy: -105.274
Base-Backbone interact. energy: -1.471
local terms energy: -123.837111
where:
bonds (distance) C4'-P energy: -22.554
bonds (distance) P-C4' energy: -26.938
flat angles C4'-P-C4' energy: -24.027
flat angles P-C4'-P energy: -17.021
tors. eta vs tors. theta energy: -33.298
Dist. restrs. and SS energy: 3.492 (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: 5
=====================================
Write number: 101
Temperature: 1.350000
Total energy: -434.712823 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -434.712823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -436.383435 (E_RNA)
where:
Base-Base interactions energy: -313.860
where: short stacking energy: -122.607
Base-Backbone interact. energy: -0.565
local terms energy: -121.958250
where:
bonds (distance) C4'-P energy: -27.885
bonds (distance) P-C4' energy: -24.316
flat angles C4'-P-C4' energy: -21.264
flat angles P-C4'-P energy: -18.561
tors. eta vs tors. theta energy: -29.931
Dist. restrs. and SS energy: 1.671 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 102
Temperature: 0.900000
Total energy: -554.957475 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.957475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.989859 (E_RNA)
where:
Base-Base interactions energy: -389.844
where: short stacking energy: -156.306
Base-Backbone interact. energy: -0.005
local terms energy: -165.140852
where:
bonds (distance) C4'-P energy: -24.823
bonds (distance) P-C4' energy: -28.529
flat angles C4'-P-C4' energy: -36.764
flat angles P-C4'-P energy: -24.796
tors. eta vs tors. theta energy: -50.228
Dist. restrs. and SS energy: 0.032 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 102
Temperature: 0.950000
Total energy: -556.164563 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.164563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.491750 (E_RNA)
where:
Base-Base interactions energy: -391.058
where: short stacking energy: -157.140
Base-Backbone interact. energy: -0.029
local terms energy: -165.404076
where:
bonds (distance) C4'-P energy: -29.796
bonds (distance) P-C4' energy: -29.361
flat angles C4'-P-C4' energy: -35.063
flat angles P-C4'-P energy: -22.050
tors. eta vs tors. theta energy: -49.134
Dist. restrs. and SS energy: 0.327 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 102
Temperature: 1.000000
Total energy: -538.793242 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.793242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.939935 (E_RNA)
where:
Base-Base interactions energy: -387.418
where: short stacking energy: -152.504
Base-Backbone interact. energy: -0.004
local terms energy: -151.516986
where:
bonds (distance) C4'-P energy: -28.222
bonds (distance) P-C4' energy: -28.254
flat angles C4'-P-C4' energy: -30.617
flat angles P-C4'-P energy: -19.408
tors. eta vs tors. theta energy: -45.016
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: 1
=====================================
Write number: 102
Temperature: 1.050000
Total energy: -536.057341 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.057341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.447840 (E_RNA)
where:
Base-Base interactions energy: -381.117
where: short stacking energy: -154.741
Base-Backbone interact. energy: -0.004
local terms energy: -155.326620
where:
bonds (distance) C4'-P energy: -25.613
bonds (distance) P-C4' energy: -26.302
flat angles C4'-P-C4' energy: -33.025
flat angles P-C4'-P energy: -21.536
tors. eta vs tors. theta energy: -48.850
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: 7
=====================================
Write number: 102
Temperature: 1.100000
Total energy: -532.490211 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.490211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.927500 (E_RNA)
where:
Base-Base interactions energy: -385.836
where: short stacking energy: -149.759
Base-Backbone interact. energy: -0.007
local terms energy: -149.445797
where:
bonds (distance) C4'-P energy: -20.558
bonds (distance) P-C4' energy: -31.254
flat angles C4'-P-C4' energy: -29.084
flat angles P-C4'-P energy: -20.364
tors. eta vs tors. theta energy: -48.186
Dist. restrs. and SS energy: 0.437 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.361 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 102
Temperature: 1.150000
Total energy: -513.252838 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.252838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.785763 (E_RNA)
where:
Base-Base interactions energy: -366.906
where: short stacking energy: -141.445
Base-Backbone interact. energy: -0.054
local terms energy: -146.825018
where:
bonds (distance) C4'-P energy: -22.327
bonds (distance) P-C4' energy: -32.104
flat angles C4'-P-C4' energy: -28.007
flat angles P-C4'-P energy: -17.748
tors. eta vs tors. theta energy: -46.639
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: 8
=====================================
Write number: 102
Temperature: 1.200000
Total energy: -505.551843 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.551843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.279894 (E_RNA)
where:
Base-Base interactions energy: -357.925
where: short stacking energy: -141.029
Base-Backbone interact. energy: -0.006
local terms energy: -148.349679
where:
bonds (distance) C4'-P energy: -25.146
bonds (distance) P-C4' energy: -27.016
flat angles C4'-P-C4' energy: -31.516
flat angles P-C4'-P energy: -17.592
tors. eta vs tors. theta energy: -47.080
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: 4
=====================================
Write number: 102
Temperature: 1.250000
Total energy: -494.026746 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -494.026746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -494.541831 (E_RNA)
where:
Base-Base interactions energy: -355.074
where: short stacking energy: -134.666
Base-Backbone interact. energy: -0.503
local terms energy: -139.716387
where:
bonds (distance) C4'-P energy: -24.100
bonds (distance) P-C4' energy: -23.281
flat angles C4'-P-C4' energy: -31.138
flat angles P-C4'-P energy: -19.818
tors. eta vs tors. theta energy: -41.379
Dist. restrs. and SS energy: 0.515 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.752 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 102
Temperature: 1.300000
Total energy: -456.375105 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -456.375105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -457.703673 (E_RNA)
where:
Base-Base interactions energy: -333.606
where: short stacking energy: -127.348
Base-Backbone interact. energy: 0.003
local terms energy: -124.100448
where:
bonds (distance) C4'-P energy: -24.886
bonds (distance) P-C4' energy: -20.861
flat angles C4'-P-C4' energy: -26.907
flat angles P-C4'-P energy: -18.321
tors. eta vs tors. theta energy: -33.124
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: 10, replica: 9
=====================================
Write number: 102
Temperature: 1.350000
Total energy: -423.588669 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -423.588669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -427.014173 (E_RNA)
where:
Base-Base interactions energy: -305.409
where: short stacking energy: -118.711
Base-Backbone interact. energy: -0.222
local terms energy: -121.383933
where:
bonds (distance) C4'-P energy: -18.014
bonds (distance) P-C4' energy: -22.775
flat angles C4'-P-C4' energy: -24.178
flat angles P-C4'-P energy: -23.895
tors. eta vs tors. theta energy: -32.522
Dist. restrs. and SS energy: 3.426 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 103
Temperature: 0.900000
Total energy: -555.393337 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.393337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.502233 (E_RNA)
where:
Base-Base interactions energy: -395.623
where: short stacking energy: -160.481
Base-Backbone interact. energy: -0.004
local terms energy: -159.875248
where:
bonds (distance) C4'-P energy: -30.493
bonds (distance) P-C4' energy: -27.734
flat angles C4'-P-C4' energy: -31.388
flat angles P-C4'-P energy: -20.932
tors. eta vs tors. theta energy: -49.328
Dist. restrs. and SS energy: 0.109 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 103
Temperature: 0.950000
Total energy: -554.863457 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.863457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.151144 (E_RNA)
where:
Base-Base interactions energy: -398.298
where: short stacking energy: -154.901
Base-Backbone interact. energy: -0.001
local terms energy: -156.851651
where:
bonds (distance) C4'-P energy: -28.714
bonds (distance) P-C4' energy: -29.654
flat angles C4'-P-C4' energy: -30.453
flat angles P-C4'-P energy: -22.929
tors. eta vs tors. theta energy: -45.101
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: 6
=====================================
Write number: 103
Temperature: 1.000000
Total energy: -552.003350 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.003350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.372338 (E_RNA)
where:
Base-Base interactions energy: -398.519
where: short stacking energy: -156.481
Base-Backbone interact. energy: -0.001
local terms energy: -153.852979
where:
bonds (distance) C4'-P energy: -20.612
bonds (distance) P-C4' energy: -28.440
flat angles C4'-P-C4' energy: -30.428
flat angles P-C4'-P energy: -24.274
tors. eta vs tors. theta energy: -50.100
Dist. restrs. and SS energy: 0.369 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 103
Temperature: 1.050000
Total energy: -535.367423 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.367423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.711949 (E_RNA)
where:
Base-Base interactions energy: -380.960
where: short stacking energy: -146.404
Base-Backbone interact. energy: -0.041
local terms energy: -154.710864
where:
bonds (distance) C4'-P energy: -24.037
bonds (distance) P-C4' energy: -25.555
flat angles C4'-P-C4' energy: -33.213
flat angles P-C4'-P energy: -22.639
tors. eta vs tors. theta energy: -49.267
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: 1
=====================================
Write number: 103
Temperature: 1.100000
Total energy: -532.193867 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.193867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.270119 (E_RNA)
where:
Base-Base interactions energy: -384.401
where: short stacking energy: -146.839
Base-Backbone interact. energy: -0.001
local terms energy: -147.868075
where:
bonds (distance) C4'-P energy: -29.813
bonds (distance) P-C4' energy: -21.274
flat angles C4'-P-C4' energy: -27.591
flat angles P-C4'-P energy: -24.399
tors. eta vs tors. theta energy: -44.791
Dist. restrs. and SS energy: 0.076 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 103
Temperature: 1.150000
Total energy: -516.887650 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.887650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.031078 (E_RNA)
where:
Base-Base interactions energy: -359.737
where: short stacking energy: -138.941
Base-Backbone interact. energy: -0.196
local terms energy: -159.918073
where:
bonds (distance) C4'-P energy: -31.074
bonds (distance) P-C4' energy: -33.819
flat angles C4'-P-C4' energy: -33.976
flat angles P-C4'-P energy: -16.920
tors. eta vs tors. theta energy: -44.130
Dist. restrs. and SS energy: 1.143 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.820 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 103
Temperature: 1.200000
Total energy: -511.904190 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.904190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.225491 (E_RNA)
where:
Base-Base interactions energy: -374.733
where: short stacking energy: -144.123
Base-Backbone interact. energy: -0.010
local terms energy: -137.482306
where:
bonds (distance) C4'-P energy: -14.981
bonds (distance) P-C4' energy: -23.979
flat angles C4'-P-C4' energy: -31.615
flat angles P-C4'-P energy: -21.867
tors. eta vs tors. theta energy: -45.039
Dist. restrs. and SS energy: 0.321 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 103
Temperature: 1.250000
Total energy: -488.349792 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -488.349792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -488.636115 (E_RNA)
where:
Base-Base interactions energy: -353.127
where: short stacking energy: -128.738
Base-Backbone interact. energy: -1.377
local terms energy: -134.132007
where:
bonds (distance) C4'-P energy: -23.839
bonds (distance) P-C4' energy: -27.125
flat angles C4'-P-C4' energy: -26.139
flat angles P-C4'-P energy: -19.961
tors. eta vs tors. theta energy: -37.069
Dist. restrs. and SS energy: 0.286 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 103
Temperature: 1.300000
Total energy: -429.391308 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -429.391308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -430.314914 (E_RNA)
where:
Base-Base interactions energy: -314.239
where: short stacking energy: -116.571
Base-Backbone interact. energy: 2.618
local terms energy: -118.694173
where:
bonds (distance) C4'-P energy: -19.732
bonds (distance) P-C4' energy: -25.707
flat angles C4'-P-C4' energy: -24.078
flat angles P-C4'-P energy: -15.396
tors. eta vs tors. theta energy: -33.782
Dist. restrs. and SS energy: 0.924 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 103
Temperature: 1.350000
Total energy: -429.209737 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -429.209737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -433.495398 (E_RNA)
where:
Base-Base interactions energy: -303.595
where: short stacking energy: -120.782
Base-Backbone interact. energy: -0.964
local terms energy: -128.936006
where:
bonds (distance) C4'-P energy: -21.213
bonds (distance) P-C4' energy: -22.400
flat angles C4'-P-C4' energy: -27.344
flat angles P-C4'-P energy: -24.159
tors. eta vs tors. theta energy: -33.820
Dist. restrs. and SS energy: 4.286 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 104
Temperature: 0.900000
Total energy: -550.633816 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.633816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.893222 (E_RNA)
where:
Base-Base interactions energy: -390.637
where: short stacking energy: -155.637
Base-Backbone interact. energy: -0.036
local terms energy: -160.219948
where:
bonds (distance) C4'-P energy: -31.921
bonds (distance) P-C4' energy: -22.513
flat angles C4'-P-C4' energy: -36.194
flat angles P-C4'-P energy: -19.573
tors. eta vs tors. theta energy: -50.020
Dist. restrs. and SS energy: 0.259 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 104
Temperature: 0.950000
Total energy: -546.687576 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.687576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.901017 (E_RNA)
where:
Base-Base interactions energy: -398.010
where: short stacking energy: -155.880
Base-Backbone interact. energy: -0.002
local terms energy: -148.888828
where:
bonds (distance) C4'-P energy: -21.552
bonds (distance) P-C4' energy: -29.030
flat angles C4'-P-C4' energy: -29.970
flat angles P-C4'-P energy: -21.404
tors. eta vs tors. theta energy: -46.933
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: 6
=====================================
Write number: 104
Temperature: 1.000000
Total energy: -543.750099 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.750099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.102918 (E_RNA)
where:
Base-Base interactions energy: -390.669
where: short stacking energy: -155.993
Base-Backbone interact. energy: -0.018
local terms energy: -153.415825
where:
bonds (distance) C4'-P energy: -27.101
bonds (distance) P-C4' energy: -22.519
flat angles C4'-P-C4' energy: -34.217
flat angles P-C4'-P energy: -18.963
tors. eta vs tors. theta energy: -50.616
Dist. restrs. and SS energy: 0.353 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 104
Temperature: 1.050000
Total energy: -535.243421 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.243421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.352146 (E_RNA)
where:
Base-Base interactions energy: -384.303
where: short stacking energy: -150.910
Base-Backbone interact. energy: -0.004
local terms energy: -151.045812
where:
bonds (distance) C4'-P energy: -27.861
bonds (distance) P-C4' energy: -26.839
flat angles C4'-P-C4' energy: -30.248
flat angles P-C4'-P energy: -18.796
tors. eta vs tors. theta energy: -47.303
Dist. restrs. and SS energy: 0.109 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 104
Temperature: 1.100000
Total energy: -526.466150 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.466150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.734665 (E_RNA)
where:
Base-Base interactions energy: -380.999
where: short stacking energy: -146.467
Base-Backbone interact. energy: -0.005
local terms energy: -145.730635
where:
bonds (distance) C4'-P energy: -28.699
bonds (distance) P-C4' energy: -25.399
flat angles C4'-P-C4' energy: -24.418
flat angles P-C4'-P energy: -22.359
tors. eta vs tors. theta energy: -44.854
Dist. restrs. and SS energy: 0.269 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 104
Temperature: 1.150000
Total energy: -523.258581 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.258581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.521490 (E_RNA)
where:
Base-Base interactions energy: -382.936
where: short stacking energy: -148.699
Base-Backbone interact. energy: -0.013
local terms energy: -140.572537
where:
bonds (distance) C4'-P energy: -21.104
bonds (distance) P-C4' energy: -28.750
flat angles C4'-P-C4' energy: -27.767
flat angles P-C4'-P energy: -18.836
tors. eta vs tors. theta energy: -44.116
Dist. restrs. and SS energy: 0.263 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 104
Temperature: 1.200000
Total energy: -515.795043 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.795043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.286161 (E_RNA)
where:
Base-Base interactions energy: -378.350
where: short stacking energy: -144.351
Base-Backbone interact. energy: -0.064
local terms energy: -137.872684
where:
bonds (distance) C4'-P energy: -22.260
bonds (distance) P-C4' energy: -24.250
flat angles C4'-P-C4' energy: -29.401
flat angles P-C4'-P energy: -20.773
tors. eta vs tors. theta energy: -41.189
Dist. restrs. and SS energy: 0.491 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 104
Temperature: 1.250000
Total energy: -478.449473 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -478.449473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -479.177235 (E_RNA)
where:
Base-Base interactions energy: -342.526
where: short stacking energy: -132.676
Base-Backbone interact. energy: -0.816
local terms energy: -135.860741
where:
bonds (distance) C4'-P energy: -27.671
bonds (distance) P-C4' energy: -21.027
flat angles C4'-P-C4' energy: -28.225
flat angles P-C4'-P energy: -21.387
tors. eta vs tors. theta energy: -37.552
Dist. restrs. and SS energy: 0.728 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.026 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 104
Temperature: 1.300000
Total energy: -425.245337 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -425.245337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -427.356336 (E_RNA)
where:
Base-Base interactions energy: -314.786
where: short stacking energy: -114.074
Base-Backbone interact. energy: -0.191
local terms energy: -112.379790
where:
bonds (distance) C4'-P energy: -23.565
bonds (distance) P-C4' energy: -14.180
flat angles C4'-P-C4' energy: -29.196
flat angles P-C4'-P energy: -18.235
tors. eta vs tors. theta energy: -27.203
Dist. restrs. and SS energy: 2.111 (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: 5
=====================================
Write number: 104
Temperature: 1.350000
Total energy: -433.474812 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -433.474812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -437.333359 (E_RNA)
where:
Base-Base interactions energy: -317.069
where: short stacking energy: -115.207
Base-Backbone interact. energy: -1.244
local terms energy: -119.020027
where:
bonds (distance) C4'-P energy: -20.916
bonds (distance) P-C4' energy: -21.038
flat angles C4'-P-C4' energy: -29.461
flat angles P-C4'-P energy: -13.475
tors. eta vs tors. theta energy: -34.130
Dist. restrs. and SS energy: 3.859 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 105
Temperature: 0.900000
Total energy: -557.360997 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.360997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.846614 (E_RNA)
where:
Base-Base interactions energy: -391.809
where: short stacking energy: -160.470
Base-Backbone interact. energy: -0.002
local terms energy: -166.036434
where:
bonds (distance) C4'-P energy: -29.522
bonds (distance) P-C4' energy: -29.893
flat angles C4'-P-C4' energy: -33.146
flat angles P-C4'-P energy: -24.360
tors. eta vs tors. theta energy: -49.116
Dist. restrs. and SS energy: 0.486 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 105
Temperature: 0.950000
Total energy: -549.389617 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.389617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.543491 (E_RNA)
where:
Base-Base interactions energy: -397.168
where: short stacking energy: -154.447
Base-Backbone interact. energy: -0.002
local terms energy: -152.373487
where:
bonds (distance) C4'-P energy: -29.500
bonds (distance) P-C4' energy: -20.050
flat angles C4'-P-C4' energy: -30.342
flat angles P-C4'-P energy: -26.400
tors. eta vs tors. theta energy: -46.082
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: 6
=====================================
Write number: 105
Temperature: 1.000000
Total energy: -533.606825 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.606825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.745228 (E_RNA)
where:
Base-Base interactions energy: -381.769
where: short stacking energy: -152.083
Base-Backbone interact. energy: -0.109
local terms energy: -151.866823
where:
bonds (distance) C4'-P energy: -19.980
bonds (distance) P-C4' energy: -25.372
flat angles C4'-P-C4' energy: -34.180
flat angles P-C4'-P energy: -25.122
tors. eta vs tors. theta energy: -47.213
Dist. restrs. and SS energy: 0.138 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 105
Temperature: 1.050000
Total energy: -550.402690 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.402690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.547368 (E_RNA)
where:
Base-Base interactions energy: -390.418
where: short stacking energy: -153.439
Base-Backbone interact. energy: -0.010
local terms energy: -160.778232
where:
bonds (distance) C4'-P energy: -27.187
bonds (distance) P-C4' energy: -23.613
flat angles C4'-P-C4' energy: -30.432
flat angles P-C4'-P energy: -28.130
tors. eta vs tors. theta energy: -51.417
Dist. restrs. and SS energy: 0.145 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.659 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 105
Temperature: 1.100000
Total energy: -537.209434 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.209434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.504645 (E_RNA)
where:
Base-Base interactions energy: -388.027
where: short stacking energy: -155.841
Base-Backbone interact. energy: -0.003
local terms energy: -149.651003
where:
bonds (distance) C4'-P energy: -22.150
bonds (distance) P-C4' energy: -23.050
flat angles C4'-P-C4' energy: -31.796
flat angles P-C4'-P energy: -24.863
tors. eta vs tors. theta energy: -47.791
Dist. restrs. and SS energy: 0.295 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.176 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 105
Temperature: 1.150000
Total energy: -519.697243 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.697243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.259563 (E_RNA)
where:
Base-Base interactions energy: -370.686
where: short stacking energy: -138.716
Base-Backbone interact. energy: -0.002
local terms energy: -149.571795
where:
bonds (distance) C4'-P energy: -30.277
bonds (distance) P-C4' energy: -22.899
flat angles C4'-P-C4' energy: -30.566
flat angles P-C4'-P energy: -21.593
tors. eta vs tors. theta energy: -44.237
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: 1
=====================================
Write number: 105
Temperature: 1.200000
Total energy: -507.774513 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.774513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.855749 (E_RNA)
where:
Base-Base interactions energy: -366.458
where: short stacking energy: -141.778
Base-Backbone interact. energy: -0.056
local terms energy: -142.341339
where:
bonds (distance) C4'-P energy: -22.969
bonds (distance) P-C4' energy: -27.048
flat angles C4'-P-C4' energy: -30.959
flat angles P-C4'-P energy: -17.055
tors. eta vs tors. theta energy: -44.310
Dist. restrs. and SS energy: 1.081 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 105
Temperature: 1.250000
Total energy: -478.370841 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -478.370841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -478.704993 (E_RNA)
where:
Base-Base interactions energy: -346.326
where: short stacking energy: -129.463
Base-Backbone interact. energy: -0.423
local terms energy: -131.956102
where:
bonds (distance) C4'-P energy: -19.864
bonds (distance) P-C4' energy: -25.564
flat angles C4'-P-C4' energy: -31.118
flat angles P-C4'-P energy: -14.526
tors. eta vs tors. theta energy: -40.884
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: 9
=====================================
Write number: 105
Temperature: 1.300000
Total energy: -438.682274 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -438.682274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -441.547802 (E_RNA)
where:
Base-Base interactions energy: -316.002
where: short stacking energy: -118.752
Base-Backbone interact. energy: -0.211
local terms energy: -125.334532
where:
bonds (distance) C4'-P energy: -22.636
bonds (distance) P-C4' energy: -20.380
flat angles C4'-P-C4' energy: -28.548
flat angles P-C4'-P energy: -20.027
tors. eta vs tors. theta energy: -33.744
Dist. restrs. and SS energy: 2.866 (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: 5
=====================================
Write number: 105
Temperature: 1.350000
Total energy: -457.375443 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -457.375443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -461.261019 (E_RNA)
where:
Base-Base interactions energy: -323.663
where: short stacking energy: -123.090
Base-Backbone interact. energy: 0.408
local terms energy: -138.006372
where:
bonds (distance) C4'-P energy: -19.872
bonds (distance) P-C4' energy: -24.507
flat angles C4'-P-C4' energy: -30.698
flat angles P-C4'-P energy: -24.180
tors. eta vs tors. theta energy: -38.749
Dist. restrs. and SS energy: 3.886 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 106
Temperature: 0.900000
Total energy: -562.815856 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.815856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.948083 (E_RNA)
where:
Base-Base interactions energy: -398.136
where: short stacking energy: -160.027
Base-Backbone interact. energy: -0.003
local terms energy: -164.808644
where:
bonds (distance) C4'-P energy: -26.708
bonds (distance) P-C4' energy: -29.209
flat angles C4'-P-C4' energy: -34.231
flat angles P-C4'-P energy: -25.325
tors. eta vs tors. theta energy: -49.335
Dist. restrs. and SS energy: 0.132 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 106
Temperature: 0.950000
Total energy: -551.682653 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.682653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.036069 (E_RNA)
where:
Base-Base interactions energy: -393.849
where: short stacking energy: -153.242
Base-Backbone interact. energy: -0.241
local terms energy: -157.945588
where:
bonds (distance) C4'-P energy: -22.148
bonds (distance) P-C4' energy: -32.130
flat angles C4'-P-C4' energy: -31.494
flat angles P-C4'-P energy: -23.984
tors. eta vs tors. theta energy: -48.190
Dist. restrs. and SS energy: 0.353 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 106
Temperature: 1.000000
Total energy: -536.069969 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.069969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.586602 (E_RNA)
where:
Base-Base interactions energy: -381.898
where: short stacking energy: -149.131
Base-Backbone interact. energy: -0.083
local terms energy: -154.606226
where:
bonds (distance) C4'-P energy: -28.030
bonds (distance) P-C4' energy: -29.121
flat angles C4'-P-C4' energy: -29.561
flat angles P-C4'-P energy: -22.056
tors. eta vs tors. theta energy: -45.837
Dist. restrs. and SS energy: 0.517 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 106
Temperature: 1.050000
Total energy: -539.098091 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.098091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.378725 (E_RNA)
where:
Base-Base interactions energy: -384.192
where: short stacking energy: -147.911
Base-Backbone interact. energy: -0.001
local terms energy: -155.185962
where:
bonds (distance) C4'-P energy: -27.438
bonds (distance) P-C4' energy: -22.779
flat angles C4'-P-C4' energy: -33.808
flat angles P-C4'-P energy: -23.237
tors. eta vs tors. theta energy: -47.924
Dist. restrs. and SS energy: 0.281 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 106
Temperature: 1.100000
Total energy: -534.302103 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.302103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.836637 (E_RNA)
where:
Base-Base interactions energy: -384.306
where: short stacking energy: -144.989
Base-Backbone interact. energy: -0.070
local terms energy: -150.461145
where:
bonds (distance) C4'-P energy: -31.635
bonds (distance) P-C4' energy: -26.537
flat angles C4'-P-C4' energy: -29.017
flat angles P-C4'-P energy: -20.899
tors. eta vs tors. theta energy: -42.374
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: 3
=====================================
Write number: 106
Temperature: 1.150000
Total energy: -532.886383 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.886383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.086878 (E_RNA)
where:
Base-Base interactions energy: -374.885
where: short stacking energy: -144.394
Base-Backbone interact. energy: -0.005
local terms energy: -158.196957
where:
bonds (distance) C4'-P energy: -26.254
bonds (distance) P-C4' energy: -30.085
flat angles C4'-P-C4' energy: -31.065
flat angles P-C4'-P energy: -21.989
tors. eta vs tors. theta energy: -48.803
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: 7, replica: 4
=====================================
Write number: 106
Temperature: 1.200000
Total energy: -494.518178 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -494.518178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -494.602046 (E_RNA)
where:
Base-Base interactions energy: -356.026
where: short stacking energy: -134.582
Base-Backbone interact. energy: -0.363
local terms energy: -138.892504
where:
bonds (distance) C4'-P energy: -26.687
bonds (distance) P-C4' energy: -21.039
flat angles C4'-P-C4' energy: -30.843
flat angles P-C4'-P energy: -20.424
tors. eta vs tors. theta energy: -39.899
Dist. restrs. and SS energy: 0.084 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.679 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 106
Temperature: 1.250000
Total energy: -510.551650 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.551650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.214357 (E_RNA)
where:
Base-Base interactions energy: -372.654
where: short stacking energy: -147.443
Base-Backbone interact. energy: -0.001
local terms energy: -138.559605
where:
bonds (distance) C4'-P energy: -24.988
bonds (distance) P-C4' energy: -17.571
flat angles C4'-P-C4' energy: -31.504
flat angles P-C4'-P energy: -18.792
tors. eta vs tors. theta energy: -45.705
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: 5
=====================================
Write number: 106
Temperature: 1.300000
Total energy: -434.023121 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -434.023121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -434.866561 (E_RNA)
where:
Base-Base interactions energy: -316.587
where: short stacking energy: -120.160
Base-Backbone interact. energy: 2.128
local terms energy: -120.408410
where:
bonds (distance) C4'-P energy: -26.260
bonds (distance) P-C4' energy: -16.073
flat angles C4'-P-C4' energy: -26.181
flat angles P-C4'-P energy: -15.793
tors. eta vs tors. theta energy: -36.102
Dist. restrs. and SS energy: 0.843 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 106
Temperature: 1.350000
Total energy: -430.111323 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -430.111323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -432.257683 (E_RNA)
where:
Base-Base interactions energy: -302.281
where: short stacking energy: -108.485
Base-Backbone interact. energy: -0.601
local terms energy: -129.375963
where:
bonds (distance) C4'-P energy: -28.134
bonds (distance) P-C4' energy: -25.917
flat angles C4'-P-C4' energy: -29.790
flat angles P-C4'-P energy: -17.064
tors. eta vs tors. theta energy: -28.471
Dist. restrs. and SS energy: 2.146 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 107
Temperature: 0.900000
Total energy: -560.794230 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.794230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.076375 (E_RNA)
where:
Base-Base interactions energy: -396.515
where: short stacking energy: -157.355
Base-Backbone interact. energy: -0.003
local terms energy: -164.558520
where:
bonds (distance) C4'-P energy: -22.884
bonds (distance) P-C4' energy: -31.683
flat angles C4'-P-C4' energy: -35.934
flat angles P-C4'-P energy: -26.134
tors. eta vs tors. theta energy: -47.924
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: 107
Temperature: 0.950000
Total energy: -566.279800 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -566.279800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -566.470935 (E_RNA)
where:
Base-Base interactions energy: -403.546
where: short stacking energy: -164.510
Base-Backbone interact. energy: -0.003
local terms energy: -162.921251
where:
bonds (distance) C4'-P energy: -23.866
bonds (distance) P-C4' energy: -25.259
flat angles C4'-P-C4' energy: -34.387
flat angles P-C4'-P energy: -25.776
tors. eta vs tors. theta energy: -53.632
Dist. restrs. and SS energy: 0.191 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 107
Temperature: 1.000000
Total energy: -544.158903 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.158903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.343112 (E_RNA)
where:
Base-Base interactions energy: -385.195
where: short stacking energy: -150.975
Base-Backbone interact. energy: -0.068
local terms energy: -159.079877
where:
bonds (distance) C4'-P energy: -27.761
bonds (distance) P-C4' energy: -32.789
flat angles C4'-P-C4' energy: -31.205
flat angles P-C4'-P energy: -20.370
tors. eta vs tors. theta energy: -46.956
Dist. restrs. and SS energy: 0.184 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 107
Temperature: 1.050000
Total energy: -536.337581 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.337581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.620795 (E_RNA)
where:
Base-Base interactions energy: -384.875
where: short stacking energy: -152.153
Base-Backbone interact. energy: -0.127
local terms energy: -152.146730
where:
bonds (distance) C4'-P energy: -30.900
bonds (distance) P-C4' energy: -25.182
flat angles C4'-P-C4' energy: -30.321
flat angles P-C4'-P energy: -17.860
tors. eta vs tors. theta energy: -47.883
Dist. restrs. and SS energy: 0.283 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.527 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 107
Temperature: 1.100000
Total energy: -529.959346 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.959346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.412472 (E_RNA)
where:
Base-Base interactions energy: -386.130
where: short stacking energy: -149.088
Base-Backbone interact. energy: -0.002
local terms energy: -144.280758
where:
bonds (distance) C4'-P energy: -20.450
bonds (distance) P-C4' energy: -29.028
flat angles C4'-P-C4' energy: -31.375
flat angles P-C4'-P energy: -17.461
tors. eta vs tors. theta energy: -45.966
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: 107
Temperature: 1.150000
Total energy: -504.627422 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.627422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.997007 (E_RNA)
where:
Base-Base interactions energy: -353.006
where: short stacking energy: -139.701
Base-Backbone interact. energy: -0.272
local terms energy: -151.719601
where:
bonds (distance) C4'-P energy: -27.318
bonds (distance) P-C4' energy: -33.674
flat angles C4'-P-C4' energy: -28.339
flat angles P-C4'-P energy: -20.458
tors. eta vs tors. theta energy: -41.930
Dist. restrs. and SS energy: 0.370 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 107
Temperature: 1.200000
Total energy: -516.408734 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.408734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.919688 (E_RNA)
where:
Base-Base interactions energy: -373.419
where: short stacking energy: -150.638
Base-Backbone interact. energy: -0.020
local terms energy: -143.480339
where:
bonds (distance) C4'-P energy: -16.334
bonds (distance) P-C4' energy: -25.965
flat angles C4'-P-C4' energy: -32.830
flat angles P-C4'-P energy: -18.695
tors. eta vs tors. theta energy: -49.656
Dist. restrs. and SS energy: 0.511 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 107
Temperature: 1.250000
Total energy: -508.398752 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.398752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.586032 (E_RNA)
where:
Base-Base interactions energy: -367.664
where: short stacking energy: -145.084
Base-Backbone interact. energy: -0.160
local terms energy: -140.761294
where:
bonds (distance) C4'-P energy: -23.603
bonds (distance) P-C4' energy: -21.982
flat angles C4'-P-C4' energy: -29.950
flat angles P-C4'-P energy: -21.030
tors. eta vs tors. theta energy: -44.196
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: 5
=====================================
Write number: 107
Temperature: 1.300000
Total energy: -437.471202 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -437.471202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -439.997287 (E_RNA)
where:
Base-Base interactions energy: -306.419
where: short stacking energy: -111.058
Base-Backbone interact. energy: -0.747
local terms energy: -132.831543
where:
bonds (distance) C4'-P energy: -29.604
bonds (distance) P-C4' energy: -21.125
flat angles C4'-P-C4' energy: -23.199
flat angles P-C4'-P energy: -22.623
tors. eta vs tors. theta energy: -36.280
Dist. restrs. and SS energy: 2.526 (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: 9
=====================================
Write number: 107
Temperature: 1.350000
Total energy: -365.164455 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -365.164455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -372.491863 (E_RNA)
where:
Base-Base interactions energy: -267.340
where: short stacking energy: -105.416
Base-Backbone interact. energy: -1.390
local terms energy: -103.761582
where:
bonds (distance) C4'-P energy: -22.843
bonds (distance) P-C4' energy: -15.774
flat angles C4'-P-C4' energy: -20.502
flat angles P-C4'-P energy: -18.452
tors. eta vs tors. theta energy: -26.191
Dist. restrs. and SS energy: 7.327 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 108
Temperature: 0.900000
Total energy: -564.126639 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -564.126639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -564.349299 (E_RNA)
where:
Base-Base interactions energy: -395.153
where: short stacking energy: -156.594
Base-Backbone interact. energy: -0.002
local terms energy: -169.193387
where:
bonds (distance) C4'-P energy: -28.852
bonds (distance) P-C4' energy: -30.835
flat angles C4'-P-C4' energy: -33.319
flat angles P-C4'-P energy: -28.089
tors. eta vs tors. theta energy: -48.099
Dist. restrs. and SS energy: 0.223 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 108
Temperature: 0.950000
Total energy: -552.876822 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.876822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.995014 (E_RNA)
where:
Base-Base interactions energy: -397.542
where: short stacking energy: -155.214
Base-Backbone interact. energy: -0.097
local terms energy: -155.355521
where:
bonds (distance) C4'-P energy: -23.523
bonds (distance) P-C4' energy: -29.618
flat angles C4'-P-C4' energy: -31.918
flat angles P-C4'-P energy: -24.566
tors. eta vs tors. theta energy: -45.730
Dist. restrs. and SS energy: 0.118 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 108
Temperature: 1.000000
Total energy: -536.896650 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.896650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.054277 (E_RNA)
where:
Base-Base interactions energy: -387.165
where: short stacking energy: -149.516
Base-Backbone interact. energy: -0.014
local terms energy: -150.179690
where:
bonds (distance) C4'-P energy: -20.537
bonds (distance) P-C4' energy: -30.054
flat angles C4'-P-C4' energy: -30.611
flat angles P-C4'-P energy: -20.669
tors. eta vs tors. theta energy: -48.310
Dist. restrs. and SS energy: 0.158 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.304 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 108
Temperature: 1.050000
Total energy: -536.137628 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.137628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.339789 (E_RNA)
where:
Base-Base interactions energy: -389.647
where: short stacking energy: -154.810
Base-Backbone interact. energy: -0.004
local terms energy: -148.313379
where:
bonds (distance) C4'-P energy: -24.831
bonds (distance) P-C4' energy: -27.187
flat angles C4'-P-C4' energy: -28.119
flat angles P-C4'-P energy: -20.984
tors. eta vs tors. theta energy: -47.192
Dist. restrs. and SS energy: 0.202 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.625 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 108
Temperature: 1.100000
Total energy: -519.274264 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.274264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.573897 (E_RNA)
where:
Base-Base interactions energy: -372.731
where: short stacking energy: -149.013
Base-Backbone interact. energy: -0.510
local terms energy: -146.332924
where:
bonds (distance) C4'-P energy: -25.098
bonds (distance) P-C4' energy: -27.142
flat angles C4'-P-C4' energy: -28.982
flat angles P-C4'-P energy: -21.702
tors. eta vs tors. theta energy: -43.409
Dist. restrs. and SS energy: 0.300 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 108
Temperature: 1.150000
Total energy: -526.374626 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.374626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.903280 (E_RNA)
where:
Base-Base interactions energy: -380.498
where: short stacking energy: -146.559
Base-Backbone interact. energy: -0.000
local terms energy: -146.405395
where:
bonds (distance) C4'-P energy: -19.442
bonds (distance) P-C4' energy: -28.517
flat angles C4'-P-C4' energy: -31.500
flat angles P-C4'-P energy: -19.140
tors. eta vs tors. theta energy: -47.806
Dist. restrs. and SS energy: 0.529 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 108
Temperature: 1.200000
Total energy: -511.557869 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.557869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.089502 (E_RNA)
where:
Base-Base interactions energy: -365.224
where: short stacking energy: -147.819
Base-Backbone interact. energy: -0.352
local terms energy: -146.513018
where:
bonds (distance) C4'-P energy: -21.553
bonds (distance) P-C4' energy: -28.449
flat angles C4'-P-C4' energy: -31.666
flat angles P-C4'-P energy: -17.416
tors. eta vs tors. theta energy: -47.429
Dist. restrs. and SS energy: 0.532 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 108
Temperature: 1.250000
Total energy: -514.508546 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.508546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.907292 (E_RNA)
where:
Base-Base interactions energy: -371.161
where: short stacking energy: -148.262
Base-Backbone interact. energy: -0.220
local terms energy: -143.831363
where:
bonds (distance) C4'-P energy: -21.472
bonds (distance) P-C4' energy: -19.055
flat angles C4'-P-C4' energy: -34.745
flat angles P-C4'-P energy: -21.395
tors. eta vs tors. theta energy: -47.165
Dist. restrs. and SS energy: 0.399 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.305 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 108
Temperature: 1.300000
Total energy: -437.327301 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -437.327301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -441.719408 (E_RNA)
where:
Base-Base interactions energy: -317.115
where: short stacking energy: -119.280
Base-Backbone interact. energy: -0.237
local terms energy: -124.367299
where:
bonds (distance) C4'-P energy: -21.600
bonds (distance) P-C4' energy: -22.285
flat angles C4'-P-C4' energy: -26.044
flat angles P-C4'-P energy: -24.087
tors. eta vs tors. theta energy: -30.351
Dist. restrs. and SS energy: 4.392 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 108
Temperature: 1.350000
Total energy: -412.025753 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -412.025753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -414.417684 (E_RNA)
where:
Base-Base interactions energy: -295.615
where: short stacking energy: -100.407
Base-Backbone interact. energy: 0.009
local terms energy: -118.812207
where:
bonds (distance) C4'-P energy: -22.725
bonds (distance) P-C4' energy: -20.426
flat angles C4'-P-C4' energy: -30.520
flat angles P-C4'-P energy: -15.523
tors. eta vs tors. theta energy: -29.619
Dist. restrs. and SS energy: 2.392 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 109
Temperature: 0.900000
Total energy: -562.868256 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.868256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.090264 (E_RNA)
where:
Base-Base interactions energy: -390.336
where: short stacking energy: -156.035
Base-Backbone interact. energy: -0.000
local terms energy: -172.754320
where:
bonds (distance) C4'-P energy: -29.329
bonds (distance) P-C4' energy: -32.593
flat angles C4'-P-C4' energy: -35.861
flat angles P-C4'-P energy: -26.168
tors. eta vs tors. theta energy: -48.803
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: 2, replica: 10
=====================================
Write number: 109
Temperature: 0.950000
Total energy: -555.366332 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.366332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.502042 (E_RNA)
where:
Base-Base interactions energy: -394.491
where: short stacking energy: -154.661
Base-Backbone interact. energy: -0.024
local terms energy: -160.986989
where:
bonds (distance) C4'-P energy: -30.344
bonds (distance) P-C4' energy: -24.730
flat angles C4'-P-C4' energy: -33.113
flat angles P-C4'-P energy: -24.102
tors. eta vs tors. theta energy: -48.698
Dist. restrs. and SS energy: 0.136 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 109
Temperature: 1.000000
Total energy: -543.747560 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.747560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.102253 (E_RNA)
where:
Base-Base interactions energy: -390.188
where: short stacking energy: -158.449
Base-Backbone interact. energy: -0.003
local terms energy: -156.681565
where:
bonds (distance) C4'-P energy: -24.181
bonds (distance) P-C4' energy: -27.912
flat angles C4'-P-C4' energy: -31.143
flat angles P-C4'-P energy: -23.395
tors. eta vs tors. theta energy: -50.051
Dist. restrs. and SS energy: 0.355 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.770 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 109
Temperature: 1.050000
Total energy: -536.299830 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.299830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.142805 (E_RNA)
where:
Base-Base interactions energy: -390.879
where: short stacking energy: -150.273
Base-Backbone interact. energy: -0.013
local terms energy: -146.250711
where:
bonds (distance) C4'-P energy: -22.326
bonds (distance) P-C4' energy: -26.817
flat angles C4'-P-C4' energy: -27.823
flat angles P-C4'-P energy: -24.145
tors. eta vs tors. theta energy: -45.140
Dist. restrs. and SS energy: 0.843 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 109
Temperature: 1.100000
Total energy: -510.737764 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.737764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.397153 (E_RNA)
where:
Base-Base interactions energy: -370.271
where: short stacking energy: -141.301
Base-Backbone interact. energy: -0.265
local terms energy: -141.704992
where:
bonds (distance) C4'-P energy: -25.383
bonds (distance) P-C4' energy: -22.114
flat angles C4'-P-C4' energy: -30.468
flat angles P-C4'-P energy: -20.918
tors. eta vs tors. theta energy: -42.822
Dist. restrs. and SS energy: 0.659 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.844 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 109
Temperature: 1.150000
Total energy: -508.587573 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.587573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.947304 (E_RNA)
where:
Base-Base interactions energy: -357.022
where: short stacking energy: -137.966
Base-Backbone interact. energy: -0.178
local terms energy: -153.523104
where:
bonds (distance) C4'-P energy: -25.490
bonds (distance) P-C4' energy: -32.114
flat angles C4'-P-C4' energy: -30.767
flat angles P-C4'-P energy: -20.039
tors. eta vs tors. theta energy: -45.113
Dist. restrs. and SS energy: 0.360 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.776 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 109
Temperature: 1.200000
Total energy: -507.977426 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.977426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.122061 (E_RNA)
where:
Base-Base interactions energy: -373.990
where: short stacking energy: -142.836
Base-Backbone interact. energy: -0.005
local terms energy: -134.127227
where:
bonds (distance) C4'-P energy: -14.783
bonds (distance) P-C4' energy: -19.298
flat angles C4'-P-C4' energy: -29.518
flat angles P-C4'-P energy: -24.128
tors. eta vs tors. theta energy: -46.400
Dist. restrs. and SS energy: 0.145 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 109
Temperature: 1.250000
Total energy: -525.126328 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.126328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.721059 (E_RNA)
where:
Base-Base interactions energy: -374.773
where: short stacking energy: -144.109
Base-Backbone interact. energy: -0.006
local terms energy: -150.941787
where:
bonds (distance) C4'-P energy: -19.880
bonds (distance) P-C4' energy: -28.845
flat angles C4'-P-C4' energy: -36.257
flat angles P-C4'-P energy: -20.542
tors. eta vs tors. theta energy: -45.418
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: 5
=====================================
Write number: 109
Temperature: 1.300000
Total energy: -448.954960 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -448.954960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -454.479910 (E_RNA)
where:
Base-Base interactions energy: -322.353
where: short stacking energy: -122.936
Base-Backbone interact. energy: 1.721
local terms energy: -133.848340
where:
bonds (distance) C4'-P energy: -27.242
bonds (distance) P-C4' energy: -19.081
flat angles C4'-P-C4' energy: -26.171
flat angles P-C4'-P energy: -24.009
tors. eta vs tors. theta energy: -37.346
Dist. restrs. and SS energy: 5.525 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 109
Temperature: 1.350000
Total energy: -431.908400 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -431.908400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -434.693564 (E_RNA)
where:
Base-Base interactions energy: -323.687
where: short stacking energy: -131.478
Base-Backbone interact. energy: 0.295
local terms energy: -111.301054
where:
bonds (distance) C4'-P energy: -20.294
bonds (distance) P-C4' energy: -22.394
flat angles C4'-P-C4' energy: -17.055
flat angles P-C4'-P energy: -16.413
tors. eta vs tors. theta energy: -35.145
Dist. restrs. and SS energy: 2.785 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 110
Temperature: 0.900000
Total energy: -549.869342 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.869342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.062149 (E_RNA)
where:
Base-Base interactions energy: -393.969
where: short stacking energy: -153.301
Base-Backbone interact. energy: -0.470
local terms energy: -155.623811
where:
bonds (distance) C4'-P energy: -26.321
bonds (distance) P-C4' energy: -29.033
flat angles C4'-P-C4' energy: -31.911
flat angles P-C4'-P energy: -25.531
tors. eta vs tors. theta energy: -42.828
Dist. restrs. and SS energy: 0.193 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 110
Temperature: 0.950000
Total energy: -555.620588 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.620588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.030357 (E_RNA)
where:
Base-Base interactions energy: -393.394
where: short stacking energy: -159.205
Base-Backbone interact. energy: -0.007
local terms energy: -162.628947
where:
bonds (distance) C4'-P energy: -30.091
bonds (distance) P-C4' energy: -28.695
flat angles C4'-P-C4' energy: -35.725
flat angles P-C4'-P energy: -22.627
tors. eta vs tors. theta energy: -45.491
Dist. restrs. and SS energy: 0.410 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 110
Temperature: 1.000000
Total energy: -544.670770 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.670770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.900615 (E_RNA)
where:
Base-Base interactions energy: -386.167
where: short stacking energy: -148.731
Base-Backbone interact. energy: -0.284
local terms energy: -158.448847
where:
bonds (distance) C4'-P energy: -26.889
bonds (distance) P-C4' energy: -31.552
flat angles C4'-P-C4' energy: -31.979
flat angles P-C4'-P energy: -21.943
tors. eta vs tors. theta energy: -46.086
Dist. restrs. and SS energy: 0.230 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 110
Temperature: 1.050000
Total energy: -526.507676 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.507676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.798410 (E_RNA)
where:
Base-Base interactions energy: -378.707
where: short stacking energy: -146.992
Base-Backbone interact. energy: -0.249
local terms energy: -147.842752
where:
bonds (distance) C4'-P energy: -29.195
bonds (distance) P-C4' energy: -26.540
flat angles C4'-P-C4' energy: -27.375
flat angles P-C4'-P energy: -16.812
tors. eta vs tors. theta energy: -47.921
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: 1
=====================================
Write number: 110
Temperature: 1.100000
Total energy: -508.979578 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.979578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.383616 (E_RNA)
where:
Base-Base interactions energy: -374.201
where: short stacking energy: -143.292
Base-Backbone interact. energy: -0.289
local terms energy: -135.239043
where:
bonds (distance) C4'-P energy: -19.960
bonds (distance) P-C4' energy: -21.435
flat angles C4'-P-C4' energy: -29.050
flat angles P-C4'-P energy: -21.246
tors. eta vs tors. theta energy: -43.548
Dist. restrs. and SS energy: 0.404 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.345 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 110
Temperature: 1.150000
Total energy: -510.523363 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.523363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.834568 (E_RNA)
where:
Base-Base interactions energy: -363.744
where: short stacking energy: -138.036
Base-Backbone interact. energy: 2.328
local terms energy: -149.418555
where:
bonds (distance) C4'-P energy: -23.270
bonds (distance) P-C4' energy: -26.772
flat angles C4'-P-C4' energy: -29.422
flat angles P-C4'-P energy: -24.992
tors. eta vs tors. theta energy: -44.962
Dist. restrs. and SS energy: 0.311 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 110
Temperature: 1.200000
Total energy: -518.450388 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.450388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.982356 (E_RNA)
where:
Base-Base interactions energy: -381.271
where: short stacking energy: -148.966
Base-Backbone interact. energy: -0.005
local terms energy: -137.706532
where:
bonds (distance) C4'-P energy: -16.796
bonds (distance) P-C4' energy: -25.507
flat angles C4'-P-C4' energy: -24.779
flat angles P-C4'-P energy: -23.676
tors. eta vs tors. theta energy: -46.948
Dist. restrs. and SS energy: 0.532 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 110
Temperature: 1.250000
Total energy: -513.122380 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.122380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.339267 (E_RNA)
where:
Base-Base interactions energy: -377.776
where: short stacking energy: -148.032
Base-Backbone interact. energy: -0.013
local terms energy: -135.550795
where:
bonds (distance) C4'-P energy: -12.009
bonds (distance) P-C4' energy: -24.406
flat angles C4'-P-C4' energy: -30.943
flat angles P-C4'-P energy: -25.566
tors. eta vs tors. theta energy: -42.626
Dist. restrs. and SS energy: 0.217 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 110
Temperature: 1.300000
Total energy: -436.753210 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -436.753210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -440.378127 (E_RNA)
where:
Base-Base interactions energy: -324.365
where: short stacking energy: -125.599
Base-Backbone interact. energy: 0.186
local terms energy: -116.199085
where:
bonds (distance) C4'-P energy: -19.176
bonds (distance) P-C4' energy: -20.791
flat angles C4'-P-C4' energy: -26.406
flat angles P-C4'-P energy: -17.558
tors. eta vs tors. theta energy: -32.268
Dist. restrs. and SS energy: 3.625 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 110
Temperature: 1.350000
Total energy: -434.228615 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -434.228615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -438.075990 (E_RNA)
where:
Base-Base interactions energy: -309.150
where: short stacking energy: -112.474
Base-Backbone interact. energy: 0.578
local terms energy: -129.503767
where:
bonds (distance) C4'-P energy: -20.555
bonds (distance) P-C4' energy: -22.189
flat angles C4'-P-C4' energy: -29.738
flat angles P-C4'-P energy: -19.269
tors. eta vs tors. theta energy: -37.753
Dist. restrs. and SS energy: 3.847 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 111
Temperature: 0.900000
Total energy: -552.985668 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.985668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.187210 (E_RNA)
where:
Base-Base interactions energy: -395.546
where: short stacking energy: -155.494
Base-Backbone interact. energy: -0.045
local terms energy: -157.596279
where:
bonds (distance) C4'-P energy: -27.704
bonds (distance) P-C4' energy: -28.339
flat angles C4'-P-C4' energy: -31.258
flat angles P-C4'-P energy: -23.224
tors. eta vs tors. theta energy: -47.071
Dist. restrs. and SS energy: 0.202 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 111
Temperature: 0.950000
Total energy: -545.034553 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.034553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.263190 (E_RNA)
where:
Base-Base interactions energy: -391.364
where: short stacking energy: -151.958
Base-Backbone interact. energy: -0.015
local terms energy: -153.884098
where:
bonds (distance) C4'-P energy: -29.498
bonds (distance) P-C4' energy: -21.372
flat angles C4'-P-C4' energy: -32.978
flat angles P-C4'-P energy: -27.083
tors. eta vs tors. theta energy: -42.954
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: 3, replica: 6
=====================================
Write number: 111
Temperature: 1.000000
Total energy: -526.827833 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.827833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.206906 (E_RNA)
where:
Base-Base interactions energy: -386.338
where: short stacking energy: -149.025
Base-Backbone interact. energy: -0.107
local terms energy: -141.301384
where:
bonds (distance) C4'-P energy: -29.909
bonds (distance) P-C4' energy: -23.290
flat angles C4'-P-C4' energy: -28.441
flat angles P-C4'-P energy: -16.693
tors. eta vs tors. theta energy: -42.968
Dist. restrs. and SS energy: 0.379 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.539 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 111
Temperature: 1.050000
Total energy: -527.189348 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.189348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.231603 (E_RNA)
where:
Base-Base interactions energy: -373.347
where: short stacking energy: -151.289
Base-Backbone interact. energy: 1.235
local terms energy: -155.119070
where:
bonds (distance) C4'-P energy: -28.624
bonds (distance) P-C4' energy: -30.223
flat angles C4'-P-C4' energy: -32.315
flat angles P-C4'-P energy: -20.636
tors. eta vs tors. theta energy: -43.321
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: 5, replica: 7
=====================================
Write number: 111
Temperature: 1.100000
Total energy: -519.086589 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.086589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.234465 (E_RNA)
where:
Base-Base interactions energy: -372.361
where: short stacking energy: -143.060
Base-Backbone interact. energy: -0.105
local terms energy: -146.768105
where:
bonds (distance) C4'-P energy: -27.992
bonds (distance) P-C4' energy: -23.341
flat angles C4'-P-C4' energy: -25.455
flat angles P-C4'-P energy: -23.467
tors. eta vs tors. theta energy: -46.513
Dist. restrs. and SS energy: 0.148 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 111
Temperature: 1.150000
Total energy: -513.323113 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.323113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.625558 (E_RNA)
where:
Base-Base interactions energy: -366.088
where: short stacking energy: -142.758
Base-Backbone interact. energy: -0.210
local terms energy: -147.327638
where:
bonds (distance) C4'-P energy: -22.928
bonds (distance) P-C4' energy: -28.722
flat angles C4'-P-C4' energy: -27.610
flat angles P-C4'-P energy: -22.634
tors. eta vs tors. theta energy: -45.433
Dist. restrs. and SS energy: 0.302 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 111
Temperature: 1.200000
Total energy: -504.485065 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.485065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.905472 (E_RNA)
where:
Base-Base interactions energy: -373.814
where: short stacking energy: -139.482
Base-Backbone interact. energy: 1.525
local terms energy: -132.616773
where:
bonds (distance) C4'-P energy: -15.724
bonds (distance) P-C4' energy: -27.435
flat angles C4'-P-C4' energy: -25.051
flat angles P-C4'-P energy: -20.020
tors. eta vs tors. theta energy: -44.388
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: 9
=====================================
Write number: 111
Temperature: 1.250000
Total energy: -471.196547 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -471.196547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -473.811582 (E_RNA)
where:
Base-Base interactions energy: -330.761
where: short stacking energy: -127.892
Base-Backbone interact. energy: -0.092
local terms energy: -142.958906
where:
bonds (distance) C4'-P energy: -21.955
bonds (distance) P-C4' energy: -31.620
flat angles C4'-P-C4' energy: -27.943
flat angles P-C4'-P energy: -24.022
tors. eta vs tors. theta energy: -37.418
Dist. restrs. and SS energy: 2.615 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 111
Temperature: 1.300000
Total energy: -510.685711 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.685711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.205618 (E_RNA)
where:
Base-Base interactions energy: -370.939
where: short stacking energy: -142.474
Base-Backbone interact. energy: -0.224
local terms energy: -140.042925
where:
bonds (distance) C4'-P energy: -23.236
bonds (distance) P-C4' energy: -19.436
flat angles C4'-P-C4' energy: -29.069
flat angles P-C4'-P energy: -26.350
tors. eta vs tors. theta energy: -41.951
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: 5
=====================================
Write number: 111
Temperature: 1.350000
Total energy: -435.166493 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -435.166493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -437.386912 (E_RNA)
where:
Base-Base interactions energy: -320.409
where: short stacking energy: -116.823
Base-Backbone interact. energy: -1.568
local terms energy: -115.410228
where:
bonds (distance) C4'-P energy: -16.695
bonds (distance) P-C4' energy: -22.144
flat angles C4'-P-C4' energy: -29.733
flat angles P-C4'-P energy: -17.381
tors. eta vs tors. theta energy: -29.457
Dist. restrs. and SS energy: 2.220 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 112
Temperature: 0.900000
Total energy: -562.389805 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.389805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.413157 (E_RNA)
where:
Base-Base interactions energy: -405.674
where: short stacking energy: -162.131
Base-Backbone interact. energy: -0.057
local terms energy: -156.682176
where:
bonds (distance) C4'-P energy: -26.588
bonds (distance) P-C4' energy: -27.016
flat angles C4'-P-C4' energy: -33.681
flat angles P-C4'-P energy: -20.690
tors. eta vs tors. theta energy: -48.707
Dist. restrs. and SS energy: 0.023 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 112
Temperature: 0.950000
Total energy: -550.801380 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.801380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.979493 (E_RNA)
where:
Base-Base interactions energy: -397.331
where: short stacking energy: -151.097
Base-Backbone interact. energy: -0.005
local terms energy: -153.643568
where:
bonds (distance) C4'-P energy: -24.826
bonds (distance) P-C4' energy: -23.341
flat angles C4'-P-C4' energy: -31.668
flat angles P-C4'-P energy: -27.717
tors. eta vs tors. theta energy: -46.092
Dist. restrs. and SS energy: 0.178 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 112
Temperature: 1.000000
Total energy: -538.667815 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.667815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.832273 (E_RNA)
where:
Base-Base interactions energy: -379.051
where: short stacking energy: -146.164
Base-Backbone interact. energy: -0.313
local terms energy: -159.574293
where:
bonds (distance) C4'-P energy: -29.055
bonds (distance) P-C4' energy: -27.598
flat angles C4'-P-C4' energy: -32.333
flat angles P-C4'-P energy: -24.660
tors. eta vs tors. theta energy: -45.928
Dist. restrs. and SS energy: 0.164 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.106 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 112
Temperature: 1.050000
Total energy: -524.970499 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.970499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.451881 (E_RNA)
where:
Base-Base interactions energy: -383.044
where: short stacking energy: -152.769
Base-Backbone interact. energy: -0.056
local terms energy: -142.566433
where:
bonds (distance) C4'-P energy: -21.797
bonds (distance) P-C4' energy: -30.398
flat angles C4'-P-C4' energy: -25.131
flat angles P-C4'-P energy: -20.038
tors. eta vs tors. theta energy: -45.202
Dist. restrs. and SS energy: 0.481 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.215 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 112
Temperature: 1.100000
Total energy: -521.561708 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.561708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.827523 (E_RNA)
where:
Base-Base interactions energy: -386.928
where: short stacking energy: -152.480
Base-Backbone interact. energy: -0.014
local terms energy: -136.905080
where:
bonds (distance) C4'-P energy: -29.514
bonds (distance) P-C4' energy: -15.487
flat angles C4'-P-C4' energy: -29.430
flat angles P-C4'-P energy: -16.536
tors. eta vs tors. theta energy: -45.937
Dist. restrs. and SS energy: 0.266 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.020 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 112
Temperature: 1.150000
Total energy: -526.050162 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.050162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.386629 (E_RNA)
where:
Base-Base interactions energy: -382.821
where: short stacking energy: -153.883
Base-Backbone interact. energy: -0.014
local terms energy: -144.963708
where:
bonds (distance) C4'-P energy: -22.760
bonds (distance) P-C4' energy: -25.518
flat angles C4'-P-C4' energy: -30.015
flat angles P-C4'-P energy: -19.452
tors. eta vs tors. theta energy: -47.219
Dist. restrs. and SS energy: 0.336 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.413 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 112
Temperature: 1.200000
Total energy: -508.907191 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.907191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.624539 (E_RNA)
where:
Base-Base interactions energy: -368.529
where: short stacking energy: -146.319
Base-Backbone interact. energy: -0.057
local terms energy: -141.038981
where:
bonds (distance) C4'-P energy: -15.831
bonds (distance) P-C4' energy: -26.415
flat angles C4'-P-C4' energy: -30.679
flat angles P-C4'-P energy: -21.467
tors. eta vs tors. theta energy: -46.648
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: 9
=====================================
Write number: 112
Temperature: 1.250000
Total energy: -458.025823 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -458.025823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -458.943146 (E_RNA)
where:
Base-Base interactions energy: -332.436
where: short stacking energy: -121.725
Base-Backbone interact. energy: 0.952
local terms energy: -127.459226
where:
bonds (distance) C4'-P energy: -26.587
bonds (distance) P-C4' energy: -18.152
flat angles C4'-P-C4' energy: -25.787
flat angles P-C4'-P energy: -20.121
tors. eta vs tors. theta energy: -36.813
Dist. restrs. and SS energy: 0.917 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 112
Temperature: 1.300000
Total energy: -493.662515 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -493.662515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -494.481166 (E_RNA)
where:
Base-Base interactions energy: -372.479
where: short stacking energy: -150.904
Base-Backbone interact. energy: -0.051
local terms energy: -122.308828
where:
bonds (distance) C4'-P energy: -14.683
bonds (distance) P-C4' energy: -18.099
flat angles C4'-P-C4' energy: -27.355
flat angles P-C4'-P energy: -17.197
tors. eta vs tors. theta energy: -44.975
Dist. restrs. and SS energy: 0.819 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.358 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 112
Temperature: 1.350000
Total energy: -439.875000 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -439.875000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -441.557273 (E_RNA)
where:
Base-Base interactions energy: -319.655
where: short stacking energy: -117.635
Base-Backbone interact. energy: -1.667
local terms energy: -120.235158
where:
bonds (distance) C4'-P energy: -24.625
bonds (distance) P-C4' energy: -23.191
flat angles C4'-P-C4' energy: -25.948
flat angles P-C4'-P energy: -15.336
tors. eta vs tors. theta energy: -31.134
Dist. restrs. and SS energy: 1.682 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 113
Temperature: 0.900000
Total energy: -559.813613 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.813613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.976035 (E_RNA)
where:
Base-Base interactions energy: -398.976
where: short stacking energy: -157.948
Base-Backbone interact. energy: -0.006
local terms energy: -160.993708
where:
bonds (distance) C4'-P energy: -28.144
bonds (distance) P-C4' energy: -29.304
flat angles C4'-P-C4' energy: -33.458
flat angles P-C4'-P energy: -21.237
tors. eta vs tors. theta energy: -48.850
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: 1
=====================================
Write number: 113
Temperature: 0.950000
Total energy: -560.729715 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.729715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.065472 (E_RNA)
where:
Base-Base interactions energy: -402.485
where: short stacking energy: -160.731
Base-Backbone interact. energy: -0.001
local terms energy: -158.694641
where:
bonds (distance) C4'-P energy: -22.754
bonds (distance) P-C4' energy: -32.051
flat angles C4'-P-C4' energy: -32.280
flat angles P-C4'-P energy: -23.228
tors. eta vs tors. theta energy: -48.382
Dist. restrs. and SS energy: 0.336 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.114 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 113
Temperature: 1.000000
Total energy: -539.821413 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.821413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.279844 (E_RNA)
where:
Base-Base interactions energy: -384.899
where: short stacking energy: -155.568
Base-Backbone interact. energy: -0.003
local terms energy: -155.377278
where:
bonds (distance) C4'-P energy: -26.970
bonds (distance) P-C4' energy: -23.719
flat angles C4'-P-C4' energy: -32.486
flat angles P-C4'-P energy: -25.081
tors. eta vs tors. theta energy: -47.120
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: 4
=====================================
Write number: 113
Temperature: 1.050000
Total energy: -534.461760 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.461760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.869975 (E_RNA)
where:
Base-Base interactions energy: -386.708
where: short stacking energy: -155.358
Base-Backbone interact. energy: -0.002
local terms energy: -149.957535
where:
bonds (distance) C4'-P energy: -25.990
bonds (distance) P-C4' energy: -24.927
flat angles C4'-P-C4' energy: -29.397
flat angles P-C4'-P energy: -22.056
tors. eta vs tors. theta energy: -47.587
Dist. restrs. and SS energy: 0.408 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.798 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 113
Temperature: 1.100000
Total energy: -526.220775 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.220775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.486710 (E_RNA)
where:
Base-Base interactions energy: -386.102
where: short stacking energy: -152.213
Base-Backbone interact. energy: -0.338
local terms energy: -140.162893
where:
bonds (distance) C4'-P energy: -19.266
bonds (distance) P-C4' energy: -25.985
flat angles C4'-P-C4' energy: -28.425
flat angles P-C4'-P energy: -18.783
tors. eta vs tors. theta energy: -47.703
Dist. restrs. and SS energy: 0.266 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.116 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 113
Temperature: 1.150000
Total energy: -498.596159 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -498.596159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.002448 (E_RNA)
where:
Base-Base interactions energy: -352.988
where: short stacking energy: -128.339
Base-Backbone interact. energy: -0.385
local terms energy: -145.630340
where:
bonds (distance) C4'-P energy: -23.163
bonds (distance) P-C4' energy: -30.181
flat angles C4'-P-C4' energy: -28.112
flat angles P-C4'-P energy: -21.995
tors. eta vs tors. theta energy: -42.180
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: 7
=====================================
Write number: 113
Temperature: 1.200000
Total energy: -518.100711 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.100711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.561435 (E_RNA)
where:
Base-Base interactions energy: -359.435
where: short stacking energy: -139.144
Base-Backbone interact. energy: -0.008
local terms energy: -159.117937
where:
bonds (distance) C4'-P energy: -28.905
bonds (distance) P-C4' energy: -31.238
flat angles C4'-P-C4' energy: -32.686
flat angles P-C4'-P energy: -20.382
tors. eta vs tors. theta energy: -45.908
Dist. restrs. and SS energy: 0.461 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 113
Temperature: 1.250000
Total energy: -497.158683 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -497.158683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -497.491647 (E_RNA)
where:
Base-Base interactions energy: -351.613
where: short stacking energy: -136.856
Base-Backbone interact. energy: -0.139
local terms energy: -145.739595
where:
bonds (distance) C4'-P energy: -25.592
bonds (distance) P-C4' energy: -30.740
flat angles C4'-P-C4' energy: -29.193
flat angles P-C4'-P energy: -16.185
tors. eta vs tors. theta energy: -44.029
Dist. restrs. and SS energy: 0.333 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 113
Temperature: 1.300000
Total energy: -458.078261 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -458.078261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -459.627918 (E_RNA)
where:
Base-Base interactions energy: -337.613
where: short stacking energy: -120.852
Base-Backbone interact. energy: 1.725
local terms energy: -123.739112
where:
bonds (distance) C4'-P energy: -21.423
bonds (distance) P-C4' energy: -19.949
flat angles C4'-P-C4' energy: -28.148
flat angles P-C4'-P energy: -18.656
tors. eta vs tors. theta energy: -35.564
Dist. restrs. and SS energy: 1.550 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 113
Temperature: 1.350000
Total energy: -440.134559 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -440.134559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -440.815568 (E_RNA)
where:
Base-Base interactions energy: -327.241
where: short stacking energy: -118.318
Base-Backbone interact. energy: -0.742
local terms energy: -112.832764
where:
bonds (distance) C4'-P energy: -21.789
bonds (distance) P-C4' energy: -21.336
flat angles C4'-P-C4' energy: -22.186
flat angles P-C4'-P energy: -15.156
tors. eta vs tors. theta energy: -32.366
Dist. restrs. and SS energy: 0.681 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 114
Temperature: 0.900000
Total energy: -568.459622 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -568.459622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -568.607731 (E_RNA)
where:
Base-Base interactions energy: -401.049
where: short stacking energy: -162.104
Base-Backbone interact. energy: -0.000
local terms energy: -167.558085
where:
bonds (distance) C4'-P energy: -30.728
bonds (distance) P-C4' energy: -28.079
flat angles C4'-P-C4' energy: -34.010
flat angles P-C4'-P energy: -24.594
tors. eta vs tors. theta energy: -50.147
Dist. restrs. and SS energy: 0.148 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 114
Temperature: 0.950000
Total energy: -557.129580 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.129580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.327180 (E_RNA)
where:
Base-Base interactions energy: -395.124
where: short stacking energy: -158.218
Base-Backbone interact. energy: -0.124
local terms energy: -162.330970
where:
bonds (distance) C4'-P energy: -27.056
bonds (distance) P-C4' energy: -29.508
flat angles C4'-P-C4' energy: -33.635
flat angles P-C4'-P energy: -22.285
tors. eta vs tors. theta energy: -49.847
Dist. restrs. and SS energy: 0.198 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.251 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 114
Temperature: 1.000000
Total energy: -538.372086 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.372086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.074428 (E_RNA)
where:
Base-Base interactions energy: -383.791
where: short stacking energy: -153.734
Base-Backbone interact. energy: -0.222
local terms energy: -155.062202
where:
bonds (distance) C4'-P energy: -32.151
bonds (distance) P-C4' energy: -26.842
flat angles C4'-P-C4' energy: -27.317
flat angles P-C4'-P energy: -24.717
tors. eta vs tors. theta energy: -44.035
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: 4
=====================================
Write number: 114
Temperature: 1.050000
Total energy: -536.111072 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.111072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.284707 (E_RNA)
where:
Base-Base interactions energy: -386.864
where: short stacking energy: -153.303
Base-Backbone interact. energy: -0.001
local terms energy: -150.336379
where:
bonds (distance) C4'-P energy: -31.492
bonds (distance) P-C4' energy: -23.774
flat angles C4'-P-C4' energy: -28.112
flat angles P-C4'-P energy: -20.567
tors. eta vs tors. theta energy: -46.391
Dist. restrs. and SS energy: 0.174 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.917 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 114
Temperature: 1.100000
Total energy: -516.635313 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.635313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.929966 (E_RNA)
where:
Base-Base interactions energy: -370.883
where: short stacking energy: -144.247
Base-Backbone interact. energy: -0.006
local terms energy: -146.041134
where:
bonds (distance) C4'-P energy: -24.492
bonds (distance) P-C4' energy: -24.164
flat angles C4'-P-C4' energy: -32.222
flat angles P-C4'-P energy: -18.805
tors. eta vs tors. theta energy: -46.358
Dist. restrs. and SS energy: 0.295 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 114
Temperature: 1.150000
Total energy: -531.634765 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.634765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.667483 (E_RNA)
where:
Base-Base interactions energy: -370.540
where: short stacking energy: -143.154
Base-Backbone interact. energy: -0.123
local terms energy: -161.004244
where:
bonds (distance) C4'-P energy: -28.693
bonds (distance) P-C4' energy: -30.401
flat angles C4'-P-C4' energy: -29.945
flat angles P-C4'-P energy: -24.845
tors. eta vs tors. theta energy: -47.119
Dist. restrs. and SS energy: 0.033 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 114
Temperature: 1.200000
Total energy: -516.203463 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.203463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.088498 (E_RNA)
where:
Base-Base interactions energy: -366.665
where: short stacking energy: -145.752
Base-Backbone interact. energy: -0.014
local terms energy: -150.408769
where:
bonds (distance) C4'-P energy: -30.686
bonds (distance) P-C4' energy: -28.401
flat angles C4'-P-C4' energy: -26.297
flat angles P-C4'-P energy: -18.386
tors. eta vs tors. theta energy: -46.639
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: 8, replica: 7
=====================================
Write number: 114
Temperature: 1.250000
Total energy: -498.113422 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -498.113422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -498.920078 (E_RNA)
where:
Base-Base interactions energy: -363.552
where: short stacking energy: -139.587
Base-Backbone interact. energy: -0.040
local terms energy: -136.065472
where:
bonds (distance) C4'-P energy: -21.288
bonds (distance) P-C4' energy: -17.896
flat angles C4'-P-C4' energy: -29.461
flat angles P-C4'-P energy: -21.917
tors. eta vs tors. theta energy: -45.503
Dist. restrs. and SS energy: 0.807 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.737 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 114
Temperature: 1.300000
Total energy: -453.602635 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -453.602635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -454.415425 (E_RNA)
where:
Base-Base interactions energy: -328.854
where: short stacking energy: -116.422
Base-Backbone interact. energy: 0.973
local terms energy: -126.534423
where:
bonds (distance) C4'-P energy: -22.277
bonds (distance) P-C4' energy: -20.227
flat angles C4'-P-C4' energy: -30.988
flat angles P-C4'-P energy: -18.582
tors. eta vs tors. theta energy: -34.461
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: 9
=====================================
Write number: 114
Temperature: 1.350000
Total energy: -440.429632 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -440.429632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -443.107303 (E_RNA)
where:
Base-Base interactions energy: -314.001
where: short stacking energy: -120.678
Base-Backbone interact. energy: -0.127
local terms energy: -128.979350
where:
bonds (distance) C4'-P energy: -24.041
bonds (distance) P-C4' energy: -21.978
flat angles C4'-P-C4' energy: -25.807
flat angles P-C4'-P energy: -16.858
tors. eta vs tors. theta energy: -40.295
Dist. restrs. and SS energy: 2.678 (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: 2
=====================================
Write number: 115
Temperature: 0.900000
Total energy: -562.606787 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.606787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.882223 (E_RNA)
where:
Base-Base interactions energy: -399.955
where: short stacking energy: -163.301
Base-Backbone interact. energy: -0.001
local terms energy: -162.926350
where:
bonds (distance) C4'-P energy: -28.301
bonds (distance) P-C4' energy: -31.214
flat angles C4'-P-C4' energy: -33.687
flat angles P-C4'-P energy: -20.934
tors. eta vs tors. theta energy: -48.790
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: 10
=====================================
Write number: 115
Temperature: 0.950000
Total energy: -550.014461 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.014461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.247434 (E_RNA)
where:
Base-Base interactions energy: -390.382
where: short stacking energy: -154.695
Base-Backbone interact. energy: -0.281
local terms energy: -159.584058
where:
bonds (distance) C4'-P energy: -29.028
bonds (distance) P-C4' energy: -25.939
flat angles C4'-P-C4' energy: -31.234
flat angles P-C4'-P energy: -24.304
tors. eta vs tors. theta energy: -49.079
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: 1
=====================================
Write number: 115
Temperature: 1.000000
Total energy: -539.183519 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.183519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.672313 (E_RNA)
where:
Base-Base interactions energy: -384.904
where: short stacking energy: -151.063
Base-Backbone interact. energy: -0.003
local terms energy: -155.192741
where:
bonds (distance) C4'-P energy: -28.503
bonds (distance) P-C4' energy: -25.601
flat angles C4'-P-C4' energy: -29.992
flat angles P-C4'-P energy: -23.823
tors. eta vs tors. theta energy: -47.274
Dist. restrs. and SS energy: 0.489 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.428 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 115
Temperature: 1.050000
Total energy: -540.027010 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.027010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.361081 (E_RNA)
where:
Base-Base interactions energy: -392.726
where: short stacking energy: -150.152
Base-Backbone interact. energy: -0.001
local terms energy: -147.634319
where:
bonds (distance) C4'-P energy: -25.054
bonds (distance) P-C4' energy: -22.255
flat angles C4'-P-C4' energy: -32.988
flat angles P-C4'-P energy: -19.295
tors. eta vs tors. theta energy: -48.042
Dist. restrs. and SS energy: 0.334 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 115
Temperature: 1.100000
Total energy: -530.984073 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.984073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.332105 (E_RNA)
where:
Base-Base interactions energy: -385.957
where: short stacking energy: -151.267
Base-Backbone interact. energy: -0.009
local terms energy: -145.365389
where:
bonds (distance) C4'-P energy: -24.576
bonds (distance) P-C4' energy: -26.977
flat angles C4'-P-C4' energy: -28.252
flat angles P-C4'-P energy: -19.936
tors. eta vs tors. theta energy: -45.625
Dist. restrs. and SS energy: 0.348 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 115
Temperature: 1.150000
Total energy: -518.660573 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.660573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.829003 (E_RNA)
where:
Base-Base interactions energy: -384.704
where: short stacking energy: -149.750
Base-Backbone interact. energy: -0.157
local terms energy: -133.967487
where:
bonds (distance) C4'-P energy: -22.558
bonds (distance) P-C4' energy: -21.964
flat angles C4'-P-C4' energy: -23.152
flat angles P-C4'-P energy: -21.196
tors. eta vs tors. theta energy: -45.098
Dist. restrs. and SS energy: 0.168 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 115
Temperature: 1.200000
Total energy: -516.568704 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.568704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.732340 (E_RNA)
where:
Base-Base interactions energy: -375.223
where: short stacking energy: -153.515
Base-Backbone interact. energy: -0.100
local terms energy: -141.409889
where:
bonds (distance) C4'-P energy: -21.352
bonds (distance) P-C4' energy: -21.961
flat angles C4'-P-C4' energy: -26.914
flat angles P-C4'-P energy: -26.578
tors. eta vs tors. theta energy: -44.605
Dist. restrs. and SS energy: 0.164 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 115
Temperature: 1.250000
Total energy: -499.802342 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.802342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.381981 (E_RNA)
where:
Base-Base interactions energy: -364.190
where: short stacking energy: -140.542
Base-Backbone interact. energy: -0.001
local terms energy: -136.986360
where:
bonds (distance) C4'-P energy: -17.408
bonds (distance) P-C4' energy: -24.511
flat angles C4'-P-C4' energy: -28.212
flat angles P-C4'-P energy: -22.741
tors. eta vs tors. theta energy: -44.114
Dist. restrs. and SS energy: 0.580 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.795 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 115
Temperature: 1.300000
Total energy: -441.273745 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -441.273745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -444.406906 (E_RNA)
where:
Base-Base interactions energy: -321.798
where: short stacking energy: -109.609
Base-Backbone interact. energy: 0.738
local terms energy: -123.346010
where:
bonds (distance) C4'-P energy: -22.907
bonds (distance) P-C4' energy: -22.158
flat angles C4'-P-C4' energy: -28.362
flat angles P-C4'-P energy: -15.049
tors. eta vs tors. theta energy: -34.869
Dist. restrs. and SS energy: 3.133 (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: 9
=====================================
Write number: 115
Temperature: 1.350000
Total energy: -431.760026 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -431.760026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -432.497253 (E_RNA)
where:
Base-Base interactions energy: -304.403
where: short stacking energy: -113.865
Base-Backbone interact. energy: -1.009
local terms energy: -127.085947
where:
bonds (distance) C4'-P energy: -24.830
bonds (distance) P-C4' energy: -25.259
flat angles C4'-P-C4' energy: -31.482
flat angles P-C4'-P energy: -12.546
tors. eta vs tors. theta energy: -32.970
Dist. restrs. and SS energy: 0.737 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 116
Temperature: 0.900000
Total energy: -565.968843 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.968843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -566.162231 (E_RNA)
where:
Base-Base interactions energy: -403.370
where: short stacking energy: -160.289
Base-Backbone interact. energy: -0.134
local terms energy: -162.658616
where:
bonds (distance) C4'-P energy: -27.406
bonds (distance) P-C4' energy: -30.782
flat angles C4'-P-C4' energy: -31.113
flat angles P-C4'-P energy: -24.486
tors. eta vs tors. theta energy: -48.872
Dist. restrs. and SS energy: 0.193 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 116
Temperature: 0.950000
Total energy: -547.956590 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.956590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.116891 (E_RNA)
where:
Base-Base interactions energy: -394.289
where: short stacking energy: -159.157
Base-Backbone interact. energy: -0.016
local terms energy: -153.812385
where:
bonds (distance) C4'-P energy: -23.304
bonds (distance) P-C4' energy: -24.672
flat angles C4'-P-C4' energy: -32.601
flat angles P-C4'-P energy: -23.875
tors. eta vs tors. theta energy: -49.359
Dist. restrs. and SS energy: 0.160 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 116
Temperature: 1.000000
Total energy: -545.119273 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.119273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.266018 (E_RNA)
where:
Base-Base interactions energy: -387.145
where: short stacking energy: -155.322
Base-Backbone interact. energy: -0.002
local terms energy: -160.398794
where:
bonds (distance) C4'-P energy: -30.056
bonds (distance) P-C4' energy: -28.890
flat angles C4'-P-C4' energy: -30.564
flat angles P-C4'-P energy: -24.000
tors. eta vs tors. theta energy: -46.889
Dist. restrs. and SS energy: 0.147 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.280 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 116
Temperature: 1.050000
Total energy: -545.635556 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.635556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.747682 (E_RNA)
where:
Base-Base interactions energy: -383.846
where: short stacking energy: -148.398
Base-Backbone interact. energy: -0.044
local terms energy: -161.858017
where:
bonds (distance) C4'-P energy: -32.026
bonds (distance) P-C4' energy: -28.860
flat angles C4'-P-C4' energy: -29.596
flat angles P-C4'-P energy: -22.553
tors. eta vs tors. theta energy: -48.823
Dist. restrs. and SS energy: 0.112 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 116
Temperature: 1.100000
Total energy: -535.487450 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.487450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.638174 (E_RNA)
where:
Base-Base interactions energy: -393.713
where: short stacking energy: -156.753
Base-Backbone interact. energy: -0.061
local terms energy: -141.863992
where:
bonds (distance) C4'-P energy: -26.731
bonds (distance) P-C4' energy: -13.496
flat angles C4'-P-C4' energy: -32.503
flat angles P-C4'-P energy: -20.708
tors. eta vs tors. theta energy: -48.426
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: 6, replica: 8
=====================================
Write number: 116
Temperature: 1.150000
Total energy: -521.563791 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.563791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.726887 (E_RNA)
where:
Base-Base interactions energy: -369.800
where: short stacking energy: -144.421
Base-Backbone interact. energy: 0.140
local terms energy: -152.067153
where:
bonds (distance) C4'-P energy: -29.207
bonds (distance) P-C4' energy: -25.014
flat angles C4'-P-C4' energy: -27.400
flat angles P-C4'-P energy: -26.284
tors. eta vs tors. theta energy: -44.163
Dist. restrs. and SS energy: 0.163 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 116
Temperature: 1.200000
Total energy: -517.546040 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.546040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.712531 (E_RNA)
where:
Base-Base interactions energy: -376.598
where: short stacking energy: -149.916
Base-Backbone interact. energy: 0.493
local terms energy: -142.341419
where:
bonds (distance) C4'-P energy: -23.487
bonds (distance) P-C4' energy: -27.699
flat angles C4'-P-C4' energy: -29.506
flat angles P-C4'-P energy: -15.065
tors. eta vs tors. theta energy: -46.584
Dist. restrs. and SS energy: 0.166 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.734 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 116
Temperature: 1.250000
Total energy: -498.733393 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -498.733393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -498.857044 (E_RNA)
where:
Base-Base interactions energy: -354.902
where: short stacking energy: -133.401
Base-Backbone interact. energy: -0.118
local terms energy: -145.983975
where:
bonds (distance) C4'-P energy: -24.775
bonds (distance) P-C4' energy: -29.595
flat angles C4'-P-C4' energy: -27.525
flat angles P-C4'-P energy: -21.616
tors. eta vs tors. theta energy: -42.473
Dist. restrs. and SS energy: 0.124 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.147 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 116
Temperature: 1.300000
Total energy: -445.957765 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -445.957765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -448.623064 (E_RNA)
where:
Base-Base interactions energy: -335.214
where: short stacking energy: -119.619
Base-Backbone interact. energy: -1.593
local terms energy: -111.815562
where:
bonds (distance) C4'-P energy: -28.750
bonds (distance) P-C4' energy: -15.110
flat angles C4'-P-C4' energy: -17.973
flat angles P-C4'-P energy: -15.526
tors. eta vs tors. theta energy: -34.457
Dist. restrs. and SS energy: 2.665 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 116
Temperature: 1.350000
Total energy: -439.560845 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -439.560845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -441.881215 (E_RNA)
where:
Base-Base interactions energy: -320.570
where: short stacking energy: -116.654
Base-Backbone interact. energy: 0.832
local terms energy: -122.143590
where:
bonds (distance) C4'-P energy: -15.832
bonds (distance) P-C4' energy: -25.254
flat angles C4'-P-C4' energy: -28.398
flat angles P-C4'-P energy: -16.221
tors. eta vs tors. theta energy: -36.439
Dist. restrs. and SS energy: 2.320 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 117
Temperature: 0.900000
Total energy: -553.581034 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.581034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.827356 (E_RNA)
where:
Base-Base interactions energy: -392.446
where: short stacking energy: -157.401
Base-Backbone interact. energy: -0.003
local terms energy: -161.377763
where:
bonds (distance) C4'-P energy: -26.276
bonds (distance) P-C4' energy: -30.727
flat angles C4'-P-C4' energy: -32.815
flat angles P-C4'-P energy: -22.350
tors. eta vs tors. theta energy: -49.210
Dist. restrs. and SS energy: 0.246 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 117
Temperature: 0.950000
Total energy: -558.631713 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.631713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.820349 (E_RNA)
where:
Base-Base interactions energy: -397.375
where: short stacking energy: -158.278
Base-Backbone interact. energy: -0.007
local terms energy: -161.438102
where:
bonds (distance) C4'-P energy: -22.622
bonds (distance) P-C4' energy: -30.840
flat angles C4'-P-C4' energy: -33.176
flat angles P-C4'-P energy: -24.189
tors. eta vs tors. theta energy: -50.610
Dist. restrs. and SS energy: 0.189 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 117
Temperature: 1.000000
Total energy: -545.752358 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.752358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.084517 (E_RNA)
where:
Base-Base interactions energy: -392.897
where: short stacking energy: -151.723
Base-Backbone interact. energy: -0.452
local terms energy: -152.735852
where:
bonds (distance) C4'-P energy: -29.758
bonds (distance) P-C4' energy: -25.951
flat angles C4'-P-C4' energy: -28.762
flat angles P-C4'-P energy: -22.936
tors. eta vs tors. theta energy: -45.329
Dist. restrs. and SS energy: 0.332 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 117
Temperature: 1.050000
Total energy: -543.825000 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.825000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.248416 (E_RNA)
where:
Base-Base interactions energy: -375.155
where: short stacking energy: -151.893
Base-Backbone interact. energy: -0.630
local terms energy: -168.463290
where:
bonds (distance) C4'-P energy: -30.632
bonds (distance) P-C4' energy: -31.382
flat angles C4'-P-C4' energy: -32.905
flat angles P-C4'-P energy: -24.497
tors. eta vs tors. theta energy: -49.048
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: 4
=====================================
Write number: 117
Temperature: 1.100000
Total energy: -533.094945 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.094945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.490048 (E_RNA)
where:
Base-Base interactions energy: -377.277
where: short stacking energy: -152.927
Base-Backbone interact. energy: -0.018
local terms energy: -156.195740
where:
bonds (distance) C4'-P energy: -21.843
bonds (distance) P-C4' energy: -28.186
flat angles C4'-P-C4' energy: -32.188
flat angles P-C4'-P energy: -23.528
tors. eta vs tors. theta energy: -50.451
Dist. restrs. and SS energy: 0.395 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 117
Temperature: 1.150000
Total energy: -534.228250 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.228250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.612037 (E_RNA)
where:
Base-Base interactions energy: -389.640
where: short stacking energy: -148.217
Base-Backbone interact. energy: -0.056
local terms energy: -144.916781
where:
bonds (distance) C4'-P energy: -26.471
bonds (distance) P-C4' energy: -22.901
flat angles C4'-P-C4' energy: -35.426
flat angles P-C4'-P energy: -17.368
tors. eta vs tors. theta energy: -42.751
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: 8
=====================================
Write number: 117
Temperature: 1.200000
Total energy: -507.007581 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.007581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.683529 (E_RNA)
where:
Base-Base interactions energy: -365.292
where: short stacking energy: -136.814
Base-Backbone interact. energy: -0.006
local terms energy: -142.385317
where:
bonds (distance) C4'-P energy: -22.844
bonds (distance) P-C4' energy: -22.831
flat angles C4'-P-C4' energy: -30.319
flat angles P-C4'-P energy: -17.449
tors. eta vs tors. theta energy: -48.942
Dist. restrs. and SS energy: 0.676 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 117
Temperature: 1.250000
Total energy: -505.668230 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.668230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.053260 (E_RNA)
where:
Base-Base interactions energy: -376.758
where: short stacking energy: -145.597
Base-Backbone interact. energy: -0.004
local terms energy: -129.308268
where:
bonds (distance) C4'-P energy: -21.880
bonds (distance) P-C4' energy: -27.162
flat angles C4'-P-C4' energy: -25.030
flat angles P-C4'-P energy: -12.530
tors. eta vs tors. theta energy: -42.707
Dist. restrs. and SS energy: 0.385 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.016 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 117
Temperature: 1.300000
Total energy: -448.404543 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -448.404543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -449.451568 (E_RNA)
where:
Base-Base interactions energy: -315.944
where: short stacking energy: -119.870
Base-Backbone interact. energy: -0.284
local terms energy: -133.223137
where:
bonds (distance) C4'-P energy: -24.996
bonds (distance) P-C4' energy: -21.181
flat angles C4'-P-C4' energy: -27.427
flat angles P-C4'-P energy: -21.032
tors. eta vs tors. theta energy: -38.587
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: 10, replica: 9
=====================================
Write number: 117
Temperature: 1.350000
Total energy: -417.969167 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -417.969167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -423.659330 (E_RNA)
where:
Base-Base interactions energy: -307.593
where: short stacking energy: -121.464
Base-Backbone interact. energy: 3.436
local terms energy: -119.501703
where:
bonds (distance) C4'-P energy: -18.992
bonds (distance) P-C4' energy: -24.602
flat angles C4'-P-C4' energy: -23.948
flat angles P-C4'-P energy: -16.947
tors. eta vs tors. theta energy: -35.012
Dist. restrs. and SS energy: 5.690 (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: 10
=====================================
Write number: 118
Temperature: 0.900000
Total energy: -559.946028 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.946028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.290464 (E_RNA)
where:
Base-Base interactions energy: -394.735
where: short stacking energy: -159.496
Base-Backbone interact. energy: -0.009
local terms energy: -165.545897
where:
bonds (distance) C4'-P energy: -27.596
bonds (distance) P-C4' energy: -33.103
flat angles C4'-P-C4' energy: -31.988
flat angles P-C4'-P energy: -24.991
tors. eta vs tors. theta energy: -47.869
Dist. restrs. and SS energy: 0.344 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 118
Temperature: 0.950000
Total energy: -541.692696 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.692696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.163427 (E_RNA)
where:
Base-Base interactions energy: -388.638
where: short stacking energy: -151.671
Base-Backbone interact. energy: -0.001
local terms energy: -153.524589
where:
bonds (distance) C4'-P energy: -26.194
bonds (distance) P-C4' energy: -31.492
flat angles C4'-P-C4' energy: -31.423
flat angles P-C4'-P energy: -19.489
tors. eta vs tors. theta energy: -44.925
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: 1
=====================================
Write number: 118
Temperature: 1.000000
Total energy: -548.530775 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.530775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.753838 (E_RNA)
where:
Base-Base interactions energy: -396.011
where: short stacking energy: -155.602
Base-Backbone interact. energy: -0.014
local terms energy: -155.182644
where:
bonds (distance) C4'-P energy: -27.143
bonds (distance) P-C4' energy: -28.183
flat angles C4'-P-C4' energy: -29.263
flat angles P-C4'-P energy: -23.370
tors. eta vs tors. theta energy: -47.224
Dist. restrs. and SS energy: 0.223 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.455 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 118
Temperature: 1.050000
Total energy: -538.672815 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.672815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.565855 (E_RNA)
where:
Base-Base interactions energy: -379.820
where: short stacking energy: -147.417
Base-Backbone interact. energy: -0.030
local terms energy: -159.715695
where:
bonds (distance) C4'-P energy: -27.178
bonds (distance) P-C4' energy: -34.772
flat angles C4'-P-C4' energy: -33.875
flat angles P-C4'-P energy: -16.584
tors. eta vs tors. theta energy: -47.307
Dist. restrs. and SS energy: 0.893 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 118
Temperature: 1.100000
Total energy: -523.150338 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.150338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.428581 (E_RNA)
where:
Base-Base interactions energy: -380.883
where: short stacking energy: -150.032
Base-Backbone interact. energy: -0.190
local terms energy: -143.086637
where:
bonds (distance) C4'-P energy: -25.023
bonds (distance) P-C4' energy: -20.623
flat angles C4'-P-C4' energy: -32.718
flat angles P-C4'-P energy: -18.744
tors. eta vs tors. theta energy: -45.978
Dist. restrs. and SS energy: 0.278 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.731 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 118
Temperature: 1.150000
Total energy: -536.326659 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.326659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.578284 (E_RNA)
where:
Base-Base interactions energy: -377.352
where: short stacking energy: -151.651
Base-Backbone interact. energy: -0.003
local terms energy: -160.052527
where:
bonds (distance) C4'-P energy: -26.857
bonds (distance) P-C4' energy: -27.900
flat angles C4'-P-C4' energy: -31.563
flat angles P-C4'-P energy: -24.673
tors. eta vs tors. theta energy: -49.060
Dist. restrs. and SS energy: 0.252 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.829 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 118
Temperature: 1.200000
Total energy: -514.755955 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.755955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.987798 (E_RNA)
where:
Base-Base interactions energy: -375.711
where: short stacking energy: -142.779
Base-Backbone interact. energy: -0.125
local terms energy: -139.151906
where:
bonds (distance) C4'-P energy: -25.743
bonds (distance) P-C4' energy: -26.329
flat angles C4'-P-C4' energy: -20.043
flat angles P-C4'-P energy: -23.561
tors. eta vs tors. theta energy: -43.476
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: 7
=====================================
Write number: 118
Temperature: 1.250000
Total energy: -514.037472 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.037472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.522548 (E_RNA)
where:
Base-Base interactions energy: -373.025
where: short stacking energy: -149.563
Base-Backbone interact. energy: -0.000
local terms energy: -142.151799
where:
bonds (distance) C4'-P energy: -28.362
bonds (distance) P-C4' energy: -27.961
flat angles C4'-P-C4' energy: -25.283
flat angles P-C4'-P energy: -13.298
tors. eta vs tors. theta energy: -47.249
Dist. restrs. and SS energy: 0.485 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.655 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 118
Temperature: 1.300000
Total energy: -454.019449 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -454.019449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -460.122880 (E_RNA)
where:
Base-Base interactions energy: -335.876
where: short stacking energy: -129.653
Base-Backbone interact. energy: 2.015
local terms energy: -126.262427
where:
bonds (distance) C4'-P energy: -19.392
bonds (distance) P-C4' energy: -23.335
flat angles C4'-P-C4' energy: -27.218
flat angles P-C4'-P energy: -17.619
tors. eta vs tors. theta energy: -38.699
Dist. restrs. and SS energy: 6.103 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 118
Temperature: 1.350000
Total energy: -448.341503 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -448.341503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -449.408806 (E_RNA)
where:
Base-Base interactions energy: -313.931
where: short stacking energy: -115.272
Base-Backbone interact. energy: -0.702
local terms energy: -134.775642
where:
bonds (distance) C4'-P energy: -27.735
bonds (distance) P-C4' energy: -26.503
flat angles C4'-P-C4' energy: -29.325
flat angles P-C4'-P energy: -18.321
tors. eta vs tors. theta energy: -32.892
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: 10
=====================================
Write number: 119
Temperature: 0.900000
Total energy: -567.841051 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -567.841051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -568.254760 (E_RNA)
where:
Base-Base interactions energy: -395.047
where: short stacking energy: -162.112
Base-Backbone interact. energy: -0.002
local terms energy: -173.206223
where:
bonds (distance) C4'-P energy: -31.310
bonds (distance) P-C4' energy: -32.668
flat angles C4'-P-C4' energy: -33.330
flat angles P-C4'-P energy: -27.111
tors. eta vs tors. theta energy: -48.787
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: 1
=====================================
Write number: 119
Temperature: 0.950000
Total energy: -561.537444 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.537444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.612676 (E_RNA)
where:
Base-Base interactions energy: -404.910
where: short stacking energy: -159.603
Base-Backbone interact. energy: -0.051
local terms energy: -156.651323
where:
bonds (distance) C4'-P energy: -26.264
bonds (distance) P-C4' energy: -21.276
flat angles C4'-P-C4' energy: -33.594
flat angles P-C4'-P energy: -25.824
tors. eta vs tors. theta energy: -49.693
Dist. restrs. and SS energy: 0.075 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 119
Temperature: 1.000000
Total energy: -541.527014 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.527014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.826284 (E_RNA)
where:
Base-Base interactions energy: -387.691
where: short stacking energy: -151.451
Base-Backbone interact. energy: -0.001
local terms energy: -154.134036
where:
bonds (distance) C4'-P energy: -27.122
bonds (distance) P-C4' energy: -22.079
flat angles C4'-P-C4' energy: -35.614
flat angles P-C4'-P energy: -24.081
tors. eta vs tors. theta energy: -45.238
Dist. restrs. and SS energy: 0.299 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 119
Temperature: 1.050000
Total energy: -545.172729 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.172729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.476557 (E_RNA)
where:
Base-Base interactions energy: -394.695
where: short stacking energy: -154.117
Base-Backbone interact. energy: -0.597
local terms energy: -150.184474
where:
bonds (distance) C4'-P energy: -27.789
bonds (distance) P-C4' energy: -23.600
flat angles C4'-P-C4' energy: -32.908
flat angles P-C4'-P energy: -22.035
tors. eta vs tors. theta energy: -43.852
Dist. restrs. and SS energy: 0.304 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 119
Temperature: 1.100000
Total energy: -535.424903 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.424903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.572348 (E_RNA)
where:
Base-Base interactions energy: -389.144
where: short stacking energy: -156.277
Base-Backbone interact. energy: -0.073
local terms energy: -146.355599
where:
bonds (distance) C4'-P energy: -18.552
bonds (distance) P-C4' energy: -26.756
flat angles C4'-P-C4' energy: -26.032
flat angles P-C4'-P energy: -24.007
tors. eta vs tors. theta energy: -51.009
Dist. restrs. and SS energy: 0.147 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 119
Temperature: 1.150000
Total energy: -520.049558 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.049558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.294722 (E_RNA)
where:
Base-Base interactions energy: -377.350
where: short stacking energy: -141.743
Base-Backbone interact. energy: -0.552
local terms energy: -142.392171
where:
bonds (distance) C4'-P energy: -27.142
bonds (distance) P-C4' energy: -25.366
flat angles C4'-P-C4' energy: -32.529
flat angles P-C4'-P energy: -15.064
tors. eta vs tors. theta energy: -42.291
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: 4
=====================================
Write number: 119
Temperature: 1.200000
Total energy: -517.784616 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.784616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.212516 (E_RNA)
where:
Base-Base interactions energy: -380.503
where: short stacking energy: -149.010
Base-Backbone interact. energy: -0.045
local terms energy: -137.711589
where:
bonds (distance) C4'-P energy: -22.174
bonds (distance) P-C4' energy: -24.228
flat angles C4'-P-C4' energy: -25.316
flat angles P-C4'-P energy: -22.044
tors. eta vs tors. theta energy: -43.950
Dist. restrs. and SS energy: 0.428 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.047 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 119
Temperature: 1.250000
Total energy: -494.174626 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -494.174626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -494.531658 (E_RNA)
where:
Base-Base interactions energy: -364.903
where: short stacking energy: -139.167
Base-Backbone interact. energy: -0.003
local terms energy: -129.931071
where:
bonds (distance) C4'-P energy: -16.946
bonds (distance) P-C4' energy: -19.945
flat angles C4'-P-C4' energy: -29.874
flat angles P-C4'-P energy: -20.165
tors. eta vs tors. theta energy: -43.001
Dist. restrs. and SS energy: 0.357 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.306 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 119
Temperature: 1.300000
Total energy: -502.962307 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.962307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.197864 (E_RNA)
where:
Base-Base interactions energy: -362.263
where: short stacking energy: -143.799
Base-Backbone interact. energy: -0.124
local terms energy: -142.245615
where:
bonds (distance) C4'-P energy: -27.935
bonds (distance) P-C4' energy: -19.806
flat angles C4'-P-C4' energy: -32.262
flat angles P-C4'-P energy: -21.066
tors. eta vs tors. theta energy: -41.177
Dist. restrs. and SS energy: 0.236 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.434 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 119
Temperature: 1.350000
Total energy: -435.310474 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -435.310474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -439.928023 (E_RNA)
where:
Base-Base interactions energy: -322.455
where: short stacking energy: -113.074
Base-Backbone interact. energy: 1.225
local terms energy: -118.697648
where:
bonds (distance) C4'-P energy: -24.723
bonds (distance) P-C4' energy: -18.177
flat angles C4'-P-C4' energy: -25.059
flat angles P-C4'-P energy: -16.879
tors. eta vs tors. theta energy: -33.859
Dist. restrs. and SS energy: 4.618 (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: 1
=====================================
Write number: 120
Temperature: 0.900000
Total energy: -559.004605 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.004605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.121314 (E_RNA)
where:
Base-Base interactions energy: -401.527
where: short stacking energy: -159.453
Base-Backbone interact. energy: -0.014
local terms energy: -157.580408
where:
bonds (distance) C4'-P energy: -27.274
bonds (distance) P-C4' energy: -21.617
flat angles C4'-P-C4' energy: -33.635
flat angles P-C4'-P energy: -24.620
tors. eta vs tors. theta energy: -50.434
Dist. restrs. and SS energy: 0.117 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 120
Temperature: 0.950000
Total energy: -546.795874 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.795874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.319862 (E_RNA)
where:
Base-Base interactions energy: -391.835
where: short stacking energy: -153.550
Base-Backbone interact. energy: -0.174
local terms energy: -155.311135
where:
bonds (distance) C4'-P energy: -22.936
bonds (distance) P-C4' energy: -32.394
flat angles C4'-P-C4' energy: -29.418
flat angles P-C4'-P energy: -25.319
tors. eta vs tors. theta energy: -45.243
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: 6
=====================================
Write number: 120
Temperature: 1.000000
Total energy: -550.046902 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.046902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.186226 (E_RNA)
where:
Base-Base interactions energy: -393.817
where: short stacking energy: -155.304
Base-Backbone interact. energy: -0.004
local terms energy: -156.365060
where:
bonds (distance) C4'-P energy: -30.789
bonds (distance) P-C4' energy: -27.315
flat angles C4'-P-C4' energy: -29.278
flat angles P-C4'-P energy: -19.648
tors. eta vs tors. theta energy: -49.336
Dist. restrs. and SS energy: 0.139 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 120
Temperature: 1.050000
Total energy: -541.763957 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.763957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.099715 (E_RNA)
where:
Base-Base interactions energy: -384.719
where: short stacking energy: -150.928
Base-Backbone interact. energy: -0.033
local terms energy: -157.348476
where:
bonds (distance) C4'-P energy: -28.616
bonds (distance) P-C4' energy: -28.768
flat angles C4'-P-C4' energy: -33.031
flat angles P-C4'-P energy: -23.963
tors. eta vs tors. theta energy: -42.971
Dist. restrs. and SS energy: 0.336 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 120
Temperature: 1.100000
Total energy: -533.838438 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.838438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.957047 (E_RNA)
where:
Base-Base interactions energy: -391.135
where: short stacking energy: -154.671
Base-Backbone interact. energy: -0.047
local terms energy: -145.401156
where:
bonds (distance) C4'-P energy: -22.160
bonds (distance) P-C4' energy: -27.803
flat angles C4'-P-C4' energy: -29.193
flat angles P-C4'-P energy: -19.900
tors. eta vs tors. theta energy: -46.345
Dist. restrs. and SS energy: 0.119 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.626 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 120
Temperature: 1.150000
Total energy: -512.676578 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.676578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.944367 (E_RNA)
where:
Base-Base interactions energy: -366.832
where: short stacking energy: -142.904
Base-Backbone interact. energy: -0.223
local terms energy: -145.888722
where:
bonds (distance) C4'-P energy: -24.811
bonds (distance) P-C4' energy: -31.392
flat angles C4'-P-C4' energy: -27.115
flat angles P-C4'-P energy: -17.864
tors. eta vs tors. theta energy: -44.707
Dist. restrs. and SS energy: 0.268 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 120
Temperature: 1.200000
Total energy: -524.119104 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.119104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.311133 (E_RNA)
where:
Base-Base interactions energy: -377.879
where: short stacking energy: -142.526
Base-Backbone interact. energy: 0.024
local terms energy: -146.456111
where:
bonds (distance) C4'-P energy: -15.302
bonds (distance) P-C4' energy: -30.077
flat angles C4'-P-C4' energy: -30.097
flat angles P-C4'-P energy: -22.681
tors. eta vs tors. theta energy: -48.299
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: 4
=====================================
Write number: 120
Temperature: 1.250000
Total energy: -510.635204 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.635204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.724459 (E_RNA)
where:
Base-Base interactions energy: -370.729
where: short stacking energy: -143.012
Base-Backbone interact. energy: 1.678
local terms energy: -141.672820
where:
bonds (distance) C4'-P energy: -25.647
bonds (distance) P-C4' energy: -21.518
flat angles C4'-P-C4' energy: -27.581
flat angles P-C4'-P energy: -20.836
tors. eta vs tors. theta energy: -46.090
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: 9, replica: 7
=====================================
Write number: 120
Temperature: 1.300000
Total energy: -490.176277 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -490.176277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -490.704918 (E_RNA)
where:
Base-Base interactions energy: -348.291
where: short stacking energy: -133.896
Base-Backbone interact. energy: -0.683
local terms energy: -142.681881
where:
bonds (distance) C4'-P energy: -17.880
bonds (distance) P-C4' energy: -28.193
flat angles C4'-P-C4' energy: -31.463
flat angles P-C4'-P energy: -22.430
tors. eta vs tors. theta energy: -42.716
Dist. restrs. and SS energy: 0.529 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.951 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 120
Temperature: 1.350000
Total energy: -420.969557 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -420.969557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -423.764354 (E_RNA)
where:
Base-Base interactions energy: -322.001
where: short stacking energy: -121.905
Base-Backbone interact. energy: 1.896
local terms energy: -103.658817
where:
bonds (distance) C4'-P energy: -19.400
bonds (distance) P-C4' energy: -21.220
flat angles C4'-P-C4' energy: -18.557
flat angles P-C4'-P energy: -12.049
tors. eta vs tors. theta energy: -32.433
Dist. restrs. and SS energy: 2.795 (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: 121
Temperature: 0.900000
Total energy: -565.951569 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.951569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -566.128648 (E_RNA)
where:
Base-Base interactions energy: -399.264
where: short stacking energy: -156.272
Base-Backbone interact. energy: -0.003
local terms energy: -166.862016
where:
bonds (distance) C4'-P energy: -30.396
bonds (distance) P-C4' energy: -26.306
flat angles C4'-P-C4' energy: -34.299
flat angles P-C4'-P energy: -25.504
tors. eta vs tors. theta energy: -50.357
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: 6
=====================================
Write number: 121
Temperature: 0.950000
Total energy: -559.517635 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.517635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.642996 (E_RNA)
where:
Base-Base interactions energy: -399.929
where: short stacking energy: -157.175
Base-Backbone interact. energy: -0.005
local terms energy: -160.319893
where:
bonds (distance) C4'-P energy: -25.958
bonds (distance) P-C4' energy: -26.805
flat angles C4'-P-C4' energy: -32.114
flat angles P-C4'-P energy: -27.914
tors. eta vs tors. theta energy: -47.530
Dist. restrs. and SS energy: 0.125 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.610 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 121
Temperature: 1.000000
Total energy: -550.172969 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.172969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.510959 (E_RNA)
where:
Base-Base interactions energy: -400.054
where: short stacking energy: -163.047
Base-Backbone interact. energy: -0.244
local terms energy: -150.213136
where:
bonds (distance) C4'-P energy: -23.817
bonds (distance) P-C4' energy: -21.351
flat angles C4'-P-C4' energy: -31.731
flat angles P-C4'-P energy: -24.285
tors. eta vs tors. theta energy: -49.028
Dist. restrs. and SS energy: 0.338 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 121
Temperature: 1.050000
Total energy: -530.439275 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.439275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.729028 (E_RNA)
where:
Base-Base interactions energy: -380.394
where: short stacking energy: -142.299
Base-Backbone interact. energy: -0.004
local terms energy: -150.330949
where:
bonds (distance) C4'-P energy: -23.258
bonds (distance) P-C4' energy: -27.520
flat angles C4'-P-C4' energy: -32.416
flat angles P-C4'-P energy: -22.294
tors. eta vs tors. theta energy: -44.843
Dist. restrs. and SS energy: 0.290 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 121
Temperature: 1.100000
Total energy: -533.644931 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.644931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.002962 (E_RNA)
where:
Base-Base interactions energy: -386.065
where: short stacking energy: -152.702
Base-Backbone interact. energy: -0.003
local terms energy: -148.163936
where:
bonds (distance) C4'-P energy: -21.993
bonds (distance) P-C4' energy: -25.697
flat angles C4'-P-C4' energy: -32.750
flat angles P-C4'-P energy: -20.138
tors. eta vs tors. theta energy: -47.586
Dist. restrs. and SS energy: 0.358 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.229 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 121
Temperature: 1.150000
Total energy: -524.321497 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.321497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.178400 (E_RNA)
where:
Base-Base interactions energy: -370.264
where: short stacking energy: -142.293
Base-Backbone interact. energy: -0.002
local terms energy: -155.118016
where:
bonds (distance) C4'-P energy: -29.371
bonds (distance) P-C4' energy: -29.956
flat angles C4'-P-C4' energy: -29.715
flat angles P-C4'-P energy: -25.287
tors. eta vs tors. theta energy: -40.789
Dist. restrs. and SS energy: 0.857 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.206 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 121
Temperature: 1.200000
Total energy: -523.075020 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.075020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.162885 (E_RNA)
where:
Base-Base interactions energy: -385.600
where: short stacking energy: -152.237
Base-Backbone interact. energy: -0.008
local terms energy: -137.555129
where:
bonds (distance) C4'-P energy: -26.516
bonds (distance) P-C4' energy: -13.452
flat angles C4'-P-C4' energy: -29.962
flat angles P-C4'-P energy: -20.903
tors. eta vs tors. theta energy: -46.723
Dist. restrs. and SS energy: 0.088 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 121
Temperature: 1.250000
Total energy: -512.264501 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.264501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.434515 (E_RNA)
where:
Base-Base interactions energy: -374.901
where: short stacking energy: -151.704
Base-Backbone interact. energy: -0.006
local terms energy: -137.527581
where:
bonds (distance) C4'-P energy: -20.530
bonds (distance) P-C4' energy: -22.411
flat angles C4'-P-C4' energy: -29.211
flat angles P-C4'-P energy: -16.319
tors. eta vs tors. theta energy: -49.057
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: 9, replica: 7
=====================================
Write number: 121
Temperature: 1.300000
Total energy: -500.381197 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.381197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.040909 (E_RNA)
where:
Base-Base interactions energy: -364.204
where: short stacking energy: -138.527
Base-Backbone interact. energy: -0.321
local terms energy: -136.515642
where:
bonds (distance) C4'-P energy: -23.610
bonds (distance) P-C4' energy: -28.836
flat angles C4'-P-C4' energy: -27.380
flat angles P-C4'-P energy: -14.881
tors. eta vs tors. theta energy: -41.808
Dist. restrs. and SS energy: 0.660 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 121
Temperature: 1.350000
Total energy: -446.414113 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -446.414113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -449.365036 (E_RNA)
where:
Base-Base interactions energy: -323.329
where: short stacking energy: -121.963
Base-Backbone interact. energy: 0.638
local terms energy: -126.673232
where:
bonds (distance) C4'-P energy: -17.648
bonds (distance) P-C4' energy: -25.001
flat angles C4'-P-C4' energy: -30.356
flat angles P-C4'-P energy: -17.428
tors. eta vs tors. theta energy: -36.241
Dist. restrs. and SS energy: 2.951 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 122
Temperature: 0.900000
Total energy: -558.183700 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.183700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.832160 (E_RNA)
where:
Base-Base interactions energy: -393.001
where: short stacking energy: -162.545
Base-Backbone interact. energy: -0.203
local terms energy: -166.490751
where:
bonds (distance) C4'-P energy: -30.288
bonds (distance) P-C4' energy: -32.777
flat angles C4'-P-C4' energy: -31.330
flat angles P-C4'-P energy: -25.145
tors. eta vs tors. theta energy: -46.951
Dist. restrs. and SS energy: 0.648 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.863 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 122
Temperature: 0.950000
Total energy: -556.086620 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.086620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.141757 (E_RNA)
where:
Base-Base interactions energy: -396.073
where: short stacking energy: -157.964
Base-Backbone interact. energy: -0.002
local terms energy: -160.066338
where:
bonds (distance) C4'-P energy: -26.458
bonds (distance) P-C4' energy: -27.755
flat angles C4'-P-C4' energy: -34.094
flat angles P-C4'-P energy: -22.525
tors. eta vs tors. theta energy: -49.234
Dist. restrs. and SS energy: 0.055 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 122
Temperature: 1.000000
Total energy: -547.595806 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.595806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.336394 (E_RNA)
where:
Base-Base interactions energy: -386.803
where: short stacking energy: -159.286
Base-Backbone interact. energy: -0.006
local terms energy: -161.527395
where:
bonds (distance) C4'-P energy: -31.484
bonds (distance) P-C4' energy: -24.188
flat angles C4'-P-C4' energy: -36.472
flat angles P-C4'-P energy: -21.497
tors. eta vs tors. theta energy: -47.887
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: 10
=====================================
Write number: 122
Temperature: 1.050000
Total energy: -530.281616 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.281616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.438236 (E_RNA)
where:
Base-Base interactions energy: -379.810
where: short stacking energy: -151.868
Base-Backbone interact. energy: -0.001
local terms energy: -150.627061
where:
bonds (distance) C4'-P energy: -26.585
bonds (distance) P-C4' energy: -27.009
flat angles C4'-P-C4' energy: -31.194
flat angles P-C4'-P energy: -23.731
tors. eta vs tors. theta energy: -42.108
Dist. restrs. and SS energy: 0.157 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 122
Temperature: 1.100000
Total energy: -540.645529 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.645529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.767193 (E_RNA)
where:
Base-Base interactions energy: -391.516
where: short stacking energy: -155.946
Base-Backbone interact. energy: -0.001
local terms energy: -149.259615
where:
bonds (distance) C4'-P energy: -21.168
bonds (distance) P-C4' energy: -20.607
flat angles C4'-P-C4' energy: -32.653
flat angles P-C4'-P energy: -26.031
tors. eta vs tors. theta energy: -48.801
Dist. restrs. and SS energy: 0.122 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.009 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 122
Temperature: 1.150000
Total energy: -522.208467 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.208467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.329729 (E_RNA)
where:
Base-Base interactions energy: -379.970
where: short stacking energy: -146.743
Base-Backbone interact. energy: 1.076
local terms energy: -143.627900
where:
bonds (distance) C4'-P energy: -20.883
bonds (distance) P-C4' energy: -21.824
flat angles C4'-P-C4' energy: -34.659
flat angles P-C4'-P energy: -18.066
tors. eta vs tors. theta energy: -48.196
Dist. restrs. and SS energy: 0.121 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.192 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 122
Temperature: 1.200000
Total energy: -503.092883 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.092883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.087427 (E_RNA)
where:
Base-Base interactions energy: -371.713
where: short stacking energy: -150.500
Base-Backbone interact. energy: -0.001
local terms energy: -132.372628
where:
bonds (distance) C4'-P energy: -20.061
bonds (distance) P-C4' energy: -21.491
flat angles C4'-P-C4' energy: -28.658
flat angles P-C4'-P energy: -16.551
tors. eta vs tors. theta energy: -45.612
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: 8, replica: 4
=====================================
Write number: 122
Temperature: 1.250000
Total energy: -495.352591 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -495.352591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -495.464984 (E_RNA)
where:
Base-Base interactions energy: -369.802
where: short stacking energy: -139.698
Base-Backbone interact. energy: -0.058
local terms energy: -128.737714
where:
bonds (distance) C4'-P energy: -18.877
bonds (distance) P-C4' energy: -18.613
flat angles C4'-P-C4' energy: -27.662
flat angles P-C4'-P energy: -20.218
tors. eta vs tors. theta energy: -43.367
Dist. restrs. and SS energy: 0.112 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.132 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 122
Temperature: 1.300000
Total energy: -496.868403 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -496.868403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -497.030862 (E_RNA)
where:
Base-Base interactions energy: -362.276
where: short stacking energy: -138.771
Base-Backbone interact. energy: -0.031
local terms energy: -134.723962
where:
bonds (distance) C4'-P energy: -22.756
bonds (distance) P-C4' energy: -21.982
flat angles C4'-P-C4' energy: -27.296
flat angles P-C4'-P energy: -18.925
tors. eta vs tors. theta energy: -43.765
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: 122
Temperature: 1.350000
Total energy: -428.313668 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -428.313668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -436.271298 (E_RNA)
where:
Base-Base interactions energy: -306.034
where: short stacking energy: -117.420
Base-Backbone interact. energy: -0.978
local terms energy: -129.259171
where:
bonds (distance) C4'-P energy: -27.495
bonds (distance) P-C4' energy: -29.937
flat angles C4'-P-C4' energy: -21.885
flat angles P-C4'-P energy: -14.646
tors. eta vs tors. theta energy: -35.296
Dist. restrs. and SS energy: 7.958 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 123
Temperature: 0.900000
Total energy: -563.704002 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.704002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -564.154754 (E_RNA)
where:
Base-Base interactions energy: -398.473
where: short stacking energy: -156.819
Base-Backbone interact. energy: -0.076
local terms energy: -165.717945
where:
bonds (distance) C4'-P energy: -26.866
bonds (distance) P-C4' energy: -24.811
flat angles C4'-P-C4' energy: -33.465
flat angles P-C4'-P energy: -27.837
tors. eta vs tors. theta energy: -52.739
Dist. restrs. and SS energy: 0.451 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.112 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 123
Temperature: 0.950000
Total energy: -555.499798 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.499798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.663265 (E_RNA)
where:
Base-Base interactions energy: -398.537
where: short stacking energy: -150.982
Base-Backbone interact. energy: -0.006
local terms energy: -157.120079
where:
bonds (distance) C4'-P energy: -26.453
bonds (distance) P-C4' energy: -29.079
flat angles C4'-P-C4' energy: -31.483
flat angles P-C4'-P energy: -25.523
tors. eta vs tors. theta energy: -44.582
Dist. restrs. and SS energy: 0.163 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 123
Temperature: 1.000000
Total energy: -547.456491 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.456491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.649601 (E_RNA)
where:
Base-Base interactions energy: -394.569
where: short stacking energy: -160.874
Base-Backbone interact. energy: -0.223
local terms energy: -153.039127
where:
bonds (distance) C4'-P energy: -23.292
bonds (distance) P-C4' energy: -25.467
flat angles C4'-P-C4' energy: -34.603
flat angles P-C4'-P energy: -21.162
tors. eta vs tors. theta energy: -48.515
Dist. restrs. and SS energy: 0.193 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.181 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 123
Temperature: 1.050000
Total energy: -532.696731 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.696731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.907278 (E_RNA)
where:
Base-Base interactions energy: -372.123
where: short stacking energy: -142.843
Base-Backbone interact. energy: -0.017
local terms energy: -160.767031
where:
bonds (distance) C4'-P energy: -31.081
bonds (distance) P-C4' energy: -29.682
flat angles C4'-P-C4' energy: -31.036
flat angles P-C4'-P energy: -23.163
tors. eta vs tors. theta energy: -45.805
Dist. restrs. and SS energy: 0.211 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 123
Temperature: 1.100000
Total energy: -535.338549 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.338549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.696821 (E_RNA)
where:
Base-Base interactions energy: -374.541
where: short stacking energy: -146.301
Base-Backbone interact. energy: -0.038
local terms energy: -161.117354
where:
bonds (distance) C4'-P energy: -22.603
bonds (distance) P-C4' energy: -33.226
flat angles C4'-P-C4' energy: -33.498
flat angles P-C4'-P energy: -24.233
tors. eta vs tors. theta energy: -47.557
Dist. restrs. and SS energy: 0.358 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 123
Temperature: 1.150000
Total energy: -524.734804 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.734804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.466661 (E_RNA)
where:
Base-Base interactions energy: -374.719
where: short stacking energy: -144.580
Base-Backbone interact. energy: -0.589
local terms energy: -150.158371
where:
bonds (distance) C4'-P energy: -23.694
bonds (distance) P-C4' energy: -31.706
flat angles C4'-P-C4' energy: -32.266
flat angles P-C4'-P energy: -20.551
tors. eta vs tors. theta energy: -41.941
Dist. restrs. and SS energy: 0.732 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 123
Temperature: 1.200000
Total energy: -516.580301 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.580301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.917955 (E_RNA)
where:
Base-Base interactions energy: -379.177
where: short stacking energy: -146.788
Base-Backbone interact. energy: -0.077
local terms energy: -137.664184
where:
bonds (distance) C4'-P energy: -25.580
bonds (distance) P-C4' energy: -18.534
flat angles C4'-P-C4' energy: -25.496
flat angles P-C4'-P energy: -24.281
tors. eta vs tors. theta energy: -43.773
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: 7
=====================================
Write number: 123
Temperature: 1.250000
Total energy: -507.059553 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.059553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.610120 (E_RNA)
where:
Base-Base interactions energy: -362.243
where: short stacking energy: -136.478
Base-Backbone interact. energy: -0.002
local terms energy: -145.364865
where:
bonds (distance) C4'-P energy: -21.901
bonds (distance) P-C4' energy: -22.573
flat angles C4'-P-C4' energy: -29.898
flat angles P-C4'-P energy: -24.907
tors. eta vs tors. theta energy: -46.084
Dist. restrs. and SS energy: 0.551 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 123
Temperature: 1.300000
Total energy: -477.719925 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -477.719925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -477.877069 (E_RNA)
where:
Base-Base interactions energy: -351.295
where: short stacking energy: -135.201
Base-Backbone interact. energy: -0.069
local terms energy: -130.703576
where:
bonds (distance) C4'-P energy: -27.900
bonds (distance) P-C4' energy: -20.865
flat angles C4'-P-C4' energy: -22.979
flat angles P-C4'-P energy: -17.506
tors. eta vs tors. theta energy: -41.454
Dist. restrs. and SS energy: 0.157 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 4.191 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 123
Temperature: 1.350000
Total energy: -429.422403 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -429.422403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -430.612575 (E_RNA)
where:
Base-Base interactions energy: -311.247
where: short stacking energy: -109.250
Base-Backbone interact. energy: -0.783
local terms energy: -118.581989
where:
bonds (distance) C4'-P energy: -19.400
bonds (distance) P-C4' energy: -21.489
flat angles C4'-P-C4' energy: -28.577
flat angles P-C4'-P energy: -19.733
tors. eta vs tors. theta energy: -29.383
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: 1, replica: 2
=====================================
Write number: 124
Temperature: 0.900000
Total energy: -560.151708 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.151708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.367735 (E_RNA)
where:
Base-Base interactions energy: -401.083
where: short stacking energy: -162.353
Base-Backbone interact. energy: -0.006
local terms energy: -159.278319
where:
bonds (distance) C4'-P energy: -23.887
bonds (distance) P-C4' energy: -29.574
flat angles C4'-P-C4' energy: -33.977
flat angles P-C4'-P energy: -23.972
tors. eta vs tors. theta energy: -47.867
Dist. restrs. and SS energy: 0.216 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 124
Temperature: 0.950000
Total energy: -551.966692 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.966692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.975174 (E_RNA)
where:
Base-Base interactions energy: -395.625
where: short stacking energy: -155.997
Base-Backbone interact. energy: -0.051
local terms energy: -156.752746
where:
bonds (distance) C4'-P energy: -27.525
bonds (distance) P-C4' energy: -30.202
flat angles C4'-P-C4' energy: -29.529
flat angles P-C4'-P energy: -23.343
tors. eta vs tors. theta energy: -46.154
Dist. restrs. and SS energy: 0.008 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.454 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 124
Temperature: 1.000000
Total energy: -541.040103 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.040103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.214359 (E_RNA)
where:
Base-Base interactions energy: -388.457
where: short stacking energy: -147.491
Base-Backbone interact. energy: -0.005
local terms energy: -152.752148
where:
bonds (distance) C4'-P energy: -25.411
bonds (distance) P-C4' energy: -24.183
flat angles C4'-P-C4' energy: -31.560
flat angles P-C4'-P energy: -25.598
tors. eta vs tors. theta energy: -46.000
Dist. restrs. and SS energy: 0.174 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 124
Temperature: 1.050000
Total energy: -529.127673 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.127673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.152754 (E_RNA)
where:
Base-Base interactions energy: -377.605
where: short stacking energy: -141.889
Base-Backbone interact. energy: -0.176
local terms energy: -151.371723
where:
bonds (distance) C4'-P energy: -24.210
bonds (distance) P-C4' energy: -30.680
flat angles C4'-P-C4' energy: -25.436
flat angles P-C4'-P energy: -25.104
tors. eta vs tors. theta energy: -45.942
Dist. restrs. and SS energy: 0.025 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 124
Temperature: 1.100000
Total energy: -532.832502 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.832502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.173261 (E_RNA)
where:
Base-Base interactions energy: -388.820
where: short stacking energy: -151.232
Base-Backbone interact. energy: -0.001
local terms energy: -144.352782
where:
bonds (distance) C4'-P energy: -17.261
bonds (distance) P-C4' energy: -24.381
flat angles C4'-P-C4' energy: -30.304
flat angles P-C4'-P energy: -23.341
tors. eta vs tors. theta energy: -49.065
Dist. restrs. and SS energy: 0.341 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 124
Temperature: 1.150000
Total energy: -528.733869 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.733869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.351113 (E_RNA)
where:
Base-Base interactions energy: -378.260
where: short stacking energy: -156.359
Base-Backbone interact. energy: 0.261
local terms energy: -151.352213
where:
bonds (distance) C4'-P energy: -29.101
bonds (distance) P-C4' energy: -25.145
flat angles C4'-P-C4' energy: -31.929
flat angles P-C4'-P energy: -18.994
tors. eta vs tors. theta energy: -46.183
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: 7
=====================================
Write number: 124
Temperature: 1.200000
Total energy: -514.313529 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.313529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.752757 (E_RNA)
where:
Base-Base interactions energy: -381.377
where: short stacking energy: -151.928
Base-Backbone interact. energy: -0.006
local terms energy: -133.369574
where:
bonds (distance) C4'-P energy: -18.714
bonds (distance) P-C4' energy: -20.974
flat angles C4'-P-C4' energy: -20.781
flat angles P-C4'-P energy: -25.316
tors. eta vs tors. theta energy: -47.583
Dist. restrs. and SS energy: 0.439 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 124
Temperature: 1.250000
Total energy: -503.574026 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.574026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.353193 (E_RNA)
where:
Base-Base interactions energy: -364.246
where: short stacking energy: -148.684
Base-Backbone interact. energy: 3.356
local terms energy: -143.462682
where:
bonds (distance) C4'-P energy: -22.351
bonds (distance) P-C4' energy: -28.220
flat angles C4'-P-C4' energy: -32.083
flat angles P-C4'-P energy: -16.689
tors. eta vs tors. theta energy: -44.119
Dist. restrs. and SS energy: 0.779 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 124
Temperature: 1.300000
Total energy: -499.548093 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.548093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.703996 (E_RNA)
where:
Base-Base interactions energy: -367.978
where: short stacking energy: -142.741
Base-Backbone interact. energy: -0.004
local terms energy: -131.962495
where:
bonds (distance) C4'-P energy: -20.471
bonds (distance) P-C4' energy: -22.978
flat angles C4'-P-C4' energy: -27.294
flat angles P-C4'-P energy: -15.711
tors. eta vs tors. theta energy: -45.508
Dist. restrs. and SS energy: 0.156 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.241 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 124
Temperature: 1.350000
Total energy: -441.578458 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -441.578458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -443.117142 (E_RNA)
where:
Base-Base interactions energy: -315.162
where: short stacking energy: -115.903
Base-Backbone interact. energy: 0.308
local terms energy: -128.263402
where:
bonds (distance) C4'-P energy: -28.010
bonds (distance) P-C4' energy: -19.492
flat angles C4'-P-C4' energy: -27.548
flat angles P-C4'-P energy: -20.306
tors. eta vs tors. theta energy: -32.908
Dist. restrs. and SS energy: 1.539 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 125
Temperature: 0.900000
Total energy: -556.871926 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.871926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.090963 (E_RNA)
where:
Base-Base interactions energy: -396.181
where: short stacking energy: -153.191
Base-Backbone interact. energy: -0.061
local terms energy: -160.849711
where:
bonds (distance) C4'-P energy: -30.072
bonds (distance) P-C4' energy: -29.549
flat angles C4'-P-C4' energy: -32.801
flat angles P-C4'-P energy: -20.757
tors. eta vs tors. theta energy: -47.669
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: 1
=====================================
Write number: 125
Temperature: 0.950000
Total energy: -552.969949 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.969949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.338826 (E_RNA)
where:
Base-Base interactions energy: -392.089
where: short stacking energy: -156.359
Base-Backbone interact. energy: -0.005
local terms energy: -161.244444
where:
bonds (distance) C4'-P energy: -28.019
bonds (distance) P-C4' energy: -29.043
flat angles C4'-P-C4' energy: -31.988
flat angles P-C4'-P energy: -25.377
tors. eta vs tors. theta energy: -46.818
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: 3, replica: 6
=====================================
Write number: 125
Temperature: 1.000000
Total energy: -539.158755 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.158755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.448691 (E_RNA)
where:
Base-Base interactions energy: -389.062
where: short stacking energy: -148.827
Base-Backbone interact. energy: -0.008
local terms energy: -150.378461
where:
bonds (distance) C4'-P energy: -23.201
bonds (distance) P-C4' energy: -30.716
flat angles C4'-P-C4' energy: -29.297
flat angles P-C4'-P energy: -23.448
tors. eta vs tors. theta energy: -43.716
Dist. restrs. and SS energy: 0.290 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 125
Temperature: 1.050000
Total energy: -538.263869 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.263869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.558209 (E_RNA)
where:
Base-Base interactions energy: -379.929
where: short stacking energy: -148.631
Base-Backbone interact. energy: -0.576
local terms energy: -158.053143
where:
bonds (distance) C4'-P energy: -25.466
bonds (distance) P-C4' energy: -26.599
flat angles C4'-P-C4' energy: -35.217
flat angles P-C4'-P energy: -23.115
tors. eta vs tors. theta energy: -47.657
Dist. restrs. and SS energy: 0.294 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 125
Temperature: 1.100000
Total energy: -537.722711 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.722711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.832243 (E_RNA)
where:
Base-Base interactions energy: -382.477
where: short stacking energy: -148.915
Base-Backbone interact. energy: -0.006
local terms energy: -155.349754
where:
bonds (distance) C4'-P energy: -29.307
bonds (distance) P-C4' energy: -29.216
flat angles C4'-P-C4' energy: -30.336
flat angles P-C4'-P energy: -20.437
tors. eta vs tors. theta energy: -46.053
Dist. restrs. and SS energy: 0.110 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 125
Temperature: 1.150000
Total energy: -521.607216 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.607216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.075279 (E_RNA)
where:
Base-Base interactions energy: -367.448
where: short stacking energy: -144.035
Base-Backbone interact. energy: -0.046
local terms energy: -154.581465
where:
bonds (distance) C4'-P energy: -31.185
bonds (distance) P-C4' energy: -25.034
flat angles C4'-P-C4' energy: -32.003
flat angles P-C4'-P energy: -20.005
tors. eta vs tors. theta energy: -46.354
Dist. restrs. and SS energy: 0.468 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 125
Temperature: 1.200000
Total energy: -520.434255 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.434255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.722931 (E_RNA)
where:
Base-Base interactions energy: -368.798
where: short stacking energy: -138.340
Base-Backbone interact. energy: -0.338
local terms energy: -151.586960
where:
bonds (distance) C4'-P energy: -27.357
bonds (distance) P-C4' energy: -26.865
flat angles C4'-P-C4' energy: -30.650
flat angles P-C4'-P energy: -22.416
tors. eta vs tors. theta energy: -44.300
Dist. restrs. and SS energy: 0.289 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 125
Temperature: 1.250000
Total energy: -520.851956 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.851956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.980034 (E_RNA)
where:
Base-Base interactions energy: -366.161
where: short stacking energy: -136.493
Base-Backbone interact. energy: -0.281
local terms energy: -154.537550
where:
bonds (distance) C4'-P energy: -24.117
bonds (distance) P-C4' energy: -29.919
flat angles C4'-P-C4' energy: -31.007
flat angles P-C4'-P energy: -22.118
tors. eta vs tors. theta energy: -47.377
Dist. restrs. and SS energy: 0.128 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 125
Temperature: 1.300000
Total energy: -507.528472 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.528472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.766185 (E_RNA)
where:
Base-Base interactions energy: -371.091
where: short stacking energy: -136.510
Base-Backbone interact. energy: -0.030
local terms energy: -136.645507
where:
bonds (distance) C4'-P energy: -24.033
bonds (distance) P-C4' energy: -26.879
flat angles C4'-P-C4' energy: -24.282
flat angles P-C4'-P energy: -19.214
tors. eta vs tors. theta energy: -42.238
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: 5
=====================================
Write number: 125
Temperature: 1.350000
Total energy: -427.779064 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -427.779064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -428.460200 (E_RNA)
where:
Base-Base interactions energy: -314.960
where: short stacking energy: -111.317
Base-Backbone interact. energy: 0.518
local terms energy: -114.564179
where:
bonds (distance) C4'-P energy: -18.442
bonds (distance) P-C4' energy: -21.538
flat angles C4'-P-C4' energy: -26.611
flat angles P-C4'-P energy: -18.229
tors. eta vs tors. theta energy: -29.745
Dist. restrs. and SS energy: 0.681 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.546 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 126
Temperature: 0.900000
Total energy: -560.143410 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.143410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.391901 (E_RNA)
where:
Base-Base interactions energy: -386.553
where: short stacking energy: -153.014
Base-Backbone interact. energy: -0.060
local terms energy: -174.421761
where:
bonds (distance) C4'-P energy: -32.726
bonds (distance) P-C4' energy: -34.560
flat angles C4'-P-C4' energy: -33.826
flat angles P-C4'-P energy: -24.682
tors. eta vs tors. theta energy: -48.628
Dist. restrs. and SS energy: 0.248 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.642 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 126
Temperature: 0.950000
Total energy: -547.815582 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.815582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.044714 (E_RNA)
where:
Base-Base interactions energy: -394.295
where: short stacking energy: -155.029
Base-Backbone interact. energy: -0.002
local terms energy: -153.748075
where:
bonds (distance) C4'-P energy: -28.718
bonds (distance) P-C4' energy: -27.165
flat angles C4'-P-C4' energy: -29.805
flat angles P-C4'-P energy: -21.312
tors. eta vs tors. theta energy: -46.747
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: 3, replica: 10
=====================================
Write number: 126
Temperature: 1.000000
Total energy: -542.356314 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.356314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.342991 (E_RNA)
where:
Base-Base interactions energy: -384.592
where: short stacking energy: -155.966
Base-Backbone interact. energy: -0.616
local terms energy: -158.135612
where:
bonds (distance) C4'-P energy: -24.177
bonds (distance) P-C4' energy: -28.649
flat angles C4'-P-C4' energy: -33.954
flat angles P-C4'-P energy: -26.724
tors. eta vs tors. theta energy: -44.632
Dist. restrs. and SS energy: 0.987 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 126
Temperature: 1.050000
Total energy: -546.518952 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.518952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.961623 (E_RNA)
where:
Base-Base interactions energy: -384.913
where: short stacking energy: -157.185
Base-Backbone interact. energy: -0.002
local terms energy: -162.046945
where:
bonds (distance) C4'-P energy: -31.650
bonds (distance) P-C4' energy: -29.259
flat angles C4'-P-C4' energy: -29.739
flat angles P-C4'-P energy: -24.408
tors. eta vs tors. theta energy: -46.991
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: 7
=====================================
Write number: 126
Temperature: 1.100000
Total energy: -533.746481 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.746481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.041758 (E_RNA)
where:
Base-Base interactions energy: -377.180
where: short stacking energy: -148.854
Base-Backbone interact. energy: -0.004
local terms energy: -156.857664
where:
bonds (distance) C4'-P energy: -26.016
bonds (distance) P-C4' energy: -24.692
flat angles C4'-P-C4' energy: -34.883
flat angles P-C4'-P energy: -21.956
tors. eta vs tors. theta energy: -49.311
Dist. restrs. and SS energy: 0.295 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 126
Temperature: 1.150000
Total energy: -524.339095 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.339095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.621566 (E_RNA)
where:
Base-Base interactions energy: -378.002
where: short stacking energy: -145.982
Base-Backbone interact. energy: -0.002
local terms energy: -146.617387
where:
bonds (distance) C4'-P energy: -23.298
bonds (distance) P-C4' energy: -25.012
flat angles C4'-P-C4' energy: -32.146
flat angles P-C4'-P energy: -21.813
tors. eta vs tors. theta energy: -44.349
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: 126
Temperature: 1.200000
Total energy: -508.499094 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.499094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.889550 (E_RNA)
where:
Base-Base interactions energy: -369.301
where: short stacking energy: -146.492
Base-Backbone interact. energy: -0.002
local terms energy: -139.610113
where:
bonds (distance) C4'-P energy: -24.445
bonds (distance) P-C4' energy: -27.994
flat angles C4'-P-C4' energy: -28.692
flat angles P-C4'-P energy: -17.902
tors. eta vs tors. theta energy: -40.578
Dist. restrs. and SS energy: 0.390 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.024 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 126
Temperature: 1.250000
Total energy: -507.014776 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.014776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.333233 (E_RNA)
where:
Base-Base interactions energy: -367.359
where: short stacking energy: -137.120
Base-Backbone interact. energy: -0.288
local terms energy: -139.686119
where:
bonds (distance) C4'-P energy: -19.996
bonds (distance) P-C4' energy: -24.694
flat angles C4'-P-C4' energy: -27.901
flat angles P-C4'-P energy: -22.795
tors. eta vs tors. theta energy: -44.300
Dist. restrs. and SS energy: 0.318 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 126
Temperature: 1.300000
Total energy: -498.081745 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -498.081745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -498.422499 (E_RNA)
where:
Base-Base interactions energy: -361.254
where: short stacking energy: -140.196
Base-Backbone interact. energy: -0.001
local terms energy: -139.207928
where:
bonds (distance) C4'-P energy: -21.953
bonds (distance) P-C4' energy: -25.130
flat angles C4'-P-C4' energy: -30.159
flat angles P-C4'-P energy: -19.763
tors. eta vs tors. theta energy: -42.203
Dist. restrs. and SS energy: 0.341 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.040 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 126
Temperature: 1.350000
Total energy: -413.892403 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -413.892403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -417.456568 (E_RNA)
where:
Base-Base interactions energy: -301.716
where: short stacking energy: -104.311
Base-Backbone interact. energy: 0.209
local terms energy: -115.949838
where:
bonds (distance) C4'-P energy: -16.860
bonds (distance) P-C4' energy: -27.989
flat angles C4'-P-C4' energy: -23.509
flat angles P-C4'-P energy: -17.710
tors. eta vs tors. theta energy: -29.882
Dist. restrs. and SS energy: 3.564 (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: 1
=====================================
Write number: 127
Temperature: 0.900000
Total energy: -562.984563 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.984563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.112577 (E_RNA)
where:
Base-Base interactions energy: -398.479
where: short stacking energy: -155.794
Base-Backbone interact. energy: -0.001
local terms energy: -165.040408
where:
bonds (distance) C4'-P energy: -26.070
bonds (distance) P-C4' energy: -31.095
flat angles C4'-P-C4' energy: -33.459
flat angles P-C4'-P energy: -26.227
tors. eta vs tors. theta energy: -48.189
Dist. restrs. and SS energy: 0.128 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.407 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 127
Temperature: 0.950000
Total energy: -552.934362 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.934362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.224823 (E_RNA)
where:
Base-Base interactions energy: -394.263
where: short stacking energy: -156.136
Base-Backbone interact. energy: -0.253
local terms energy: -158.709289
where:
bonds (distance) C4'-P energy: -28.914
bonds (distance) P-C4' energy: -28.068
flat angles C4'-P-C4' energy: -33.349
flat angles P-C4'-P energy: -19.663
tors. eta vs tors. theta energy: -48.714
Dist. restrs. and SS energy: 0.290 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 127
Temperature: 1.000000
Total energy: -544.474249 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.474249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.899411 (E_RNA)
where:
Base-Base interactions energy: -382.306
where: short stacking energy: -153.427
Base-Backbone interact. energy: -0.002
local terms energy: -162.591872
where:
bonds (distance) C4'-P energy: -29.233
bonds (distance) P-C4' energy: -32.271
flat angles C4'-P-C4' energy: -30.222
flat angles P-C4'-P energy: -23.476
tors. eta vs tors. theta energy: -47.390
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: 6
=====================================
Write number: 127
Temperature: 1.050000
Total energy: -549.613362 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.613362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.321204 (E_RNA)
where:
Base-Base interactions energy: -388.843
where: short stacking energy: -152.895
Base-Backbone interact. energy: -0.048
local terms energy: -161.429579
where:
bonds (distance) C4'-P energy: -29.803
bonds (distance) P-C4' energy: -32.243
flat angles C4'-P-C4' energy: -29.553
flat angles P-C4'-P energy: -22.615
tors. eta vs tors. theta energy: -47.215
Dist. restrs. and SS energy: 0.708 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 127
Temperature: 1.100000
Total energy: -537.741714 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.741714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.944538 (E_RNA)
where:
Base-Base interactions energy: -383.370
where: short stacking energy: -151.352
Base-Backbone interact. energy: -0.165
local terms energy: -154.410120
where:
bonds (distance) C4'-P energy: -25.809
bonds (distance) P-C4' energy: -26.125
flat angles C4'-P-C4' energy: -28.689
flat angles P-C4'-P energy: -22.726
tors. eta vs tors. theta energy: -51.061
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: 4
=====================================
Write number: 127
Temperature: 1.150000
Total energy: -529.032814 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.032814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.351087 (E_RNA)
where:
Base-Base interactions energy: -385.763
where: short stacking energy: -154.920
Base-Backbone interact. energy: -0.009
local terms energy: -144.176570
where:
bonds (distance) C4'-P energy: -22.772
bonds (distance) P-C4' energy: -23.383
flat angles C4'-P-C4' energy: -31.702
flat angles P-C4'-P energy: -18.902
tors. eta vs tors. theta energy: -47.417
Dist. restrs. and SS energy: 0.318 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.598 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 127
Temperature: 1.200000
Total energy: -507.332696 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.332696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.069345 (E_RNA)
where:
Base-Base interactions energy: -365.104
where: short stacking energy: -139.067
Base-Backbone interact. energy: -0.003
local terms energy: -142.962512
where:
bonds (distance) C4'-P energy: -26.206
bonds (distance) P-C4' energy: -23.454
flat angles C4'-P-C4' energy: -25.970
flat angles P-C4'-P energy: -21.299
tors. eta vs tors. theta energy: -46.033
Dist. restrs. and SS energy: 0.737 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 127
Temperature: 1.250000
Total energy: -499.723205 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.723205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.042067 (E_RNA)
where:
Base-Base interactions energy: -356.226
where: short stacking energy: -135.997
Base-Backbone interact. energy: -0.004
local terms energy: -143.970347
where:
bonds (distance) C4'-P energy: -28.663
bonds (distance) P-C4' energy: -25.526
flat angles C4'-P-C4' energy: -22.955
flat angles P-C4'-P energy: -25.964
tors. eta vs tors. theta energy: -40.863
Dist. restrs. and SS energy: 0.319 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.158 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 127
Temperature: 1.300000
Total energy: -502.026752 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.026752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.435828 (E_RNA)
where:
Base-Base interactions energy: -361.959
where: short stacking energy: -142.660
Base-Backbone interact. energy: -0.023
local terms energy: -140.454211
where:
bonds (distance) C4'-P energy: -23.403
bonds (distance) P-C4' energy: -23.956
flat angles C4'-P-C4' energy: -29.033
flat angles P-C4'-P energy: -14.535
tors. eta vs tors. theta energy: -49.527
Dist. restrs. and SS energy: 0.409 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 127
Temperature: 1.350000
Total energy: -411.376149 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -411.376149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -416.471684 (E_RNA)
where:
Base-Base interactions energy: -300.867
where: short stacking energy: -108.796
Base-Backbone interact. energy: -1.620
local terms energy: -113.984690
where:
bonds (distance) C4'-P energy: -21.350
bonds (distance) P-C4' energy: -19.672
flat angles C4'-P-C4' energy: -29.080
flat angles P-C4'-P energy: -13.965
tors. eta vs tors. theta energy: -29.917
Dist. restrs. and SS energy: 5.096 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 128
Temperature: 0.900000
Total energy: -565.643927 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.643927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.680874 (E_RNA)
where:
Base-Base interactions energy: -405.326
where: short stacking energy: -157.464
Base-Backbone interact. energy: -0.041
local terms energy: -160.313246
where:
bonds (distance) C4'-P energy: -27.642
bonds (distance) P-C4' energy: -31.167
flat angles C4'-P-C4' energy: -32.448
flat angles P-C4'-P energy: -20.335
tors. eta vs tors. theta energy: -48.721
Dist. restrs. and SS energy: 0.037 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 128
Temperature: 0.950000
Total energy: -552.906037 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.906037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.179691 (E_RNA)
where:
Base-Base interactions energy: -392.271
where: short stacking energy: -153.328
Base-Backbone interact. energy: -0.001
local terms energy: -161.078910
where:
bonds (distance) C4'-P energy: -29.948
bonds (distance) P-C4' energy: -25.832
flat angles C4'-P-C4' energy: -34.048
flat angles P-C4'-P energy: -25.678
tors. eta vs tors. theta energy: -45.573
Dist. restrs. and SS energy: 0.274 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.171 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 128
Temperature: 1.000000
Total energy: -555.763508 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.763508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.969635 (E_RNA)
where:
Base-Base interactions energy: -394.643
where: short stacking energy: -157.148
Base-Backbone interact. energy: -0.005
local terms energy: -161.321268
where:
bonds (distance) C4'-P energy: -28.803
bonds (distance) P-C4' energy: -29.594
flat angles C4'-P-C4' energy: -30.160
flat angles P-C4'-P energy: -23.753
tors. eta vs tors. theta energy: -49.012
Dist. restrs. and SS energy: 0.206 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 128
Temperature: 1.050000
Total energy: -540.030893 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.030893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.189308 (E_RNA)
where:
Base-Base interactions energy: -384.862
where: short stacking energy: -155.849
Base-Backbone interact. energy: -0.001
local terms energy: -155.325798
where:
bonds (distance) C4'-P energy: -21.768
bonds (distance) P-C4' energy: -28.112
flat angles C4'-P-C4' energy: -32.599
flat angles P-C4'-P energy: -25.470
tors. eta vs tors. theta energy: -47.376
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: 4
=====================================
Write number: 128
Temperature: 1.100000
Total energy: -532.134189 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.134189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.706841 (E_RNA)
where:
Base-Base interactions energy: -380.870
where: short stacking energy: -149.034
Base-Backbone interact. energy: -0.009
local terms energy: -151.827772
where:
bonds (distance) C4'-P energy: -25.198
bonds (distance) P-C4' energy: -26.462
flat angles C4'-P-C4' energy: -31.999
flat angles P-C4'-P energy: -22.238
tors. eta vs tors. theta energy: -45.930
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: 6, replica: 7
=====================================
Write number: 128
Temperature: 1.150000
Total energy: -535.396873 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.396873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.708119 (E_RNA)
where:
Base-Base interactions energy: -384.618
where: short stacking energy: -150.732
Base-Backbone interact. energy: -0.001
local terms energy: -152.264409
where:
bonds (distance) C4'-P energy: -23.918
bonds (distance) P-C4' energy: -27.847
flat angles C4'-P-C4' energy: -31.574
flat angles P-C4'-P energy: -22.390
tors. eta vs tors. theta energy: -46.536
Dist. restrs. and SS energy: 0.311 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.175 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 128
Temperature: 1.200000
Total energy: -504.598841 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.598841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.478617 (E_RNA)
where:
Base-Base interactions energy: -359.310
where: short stacking energy: -134.857
Base-Backbone interact. energy: -0.545
local terms energy: -145.623716
where:
bonds (distance) C4'-P energy: -24.406
bonds (distance) P-C4' energy: -25.184
flat angles C4'-P-C4' energy: -27.346
flat angles P-C4'-P energy: -22.033
tors. eta vs tors. theta energy: -46.655
Dist. restrs. and SS energy: 0.880 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 128
Temperature: 1.250000
Total energy: -514.877438 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.877438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.182342 (E_RNA)
where:
Base-Base interactions energy: -375.022
where: short stacking energy: -143.318
Base-Backbone interact. energy: -0.013
local terms energy: -140.147649
where:
bonds (distance) C4'-P energy: -17.965
bonds (distance) P-C4' energy: -28.412
flat angles C4'-P-C4' energy: -30.597
flat angles P-C4'-P energy: -15.745
tors. eta vs tors. theta energy: -47.427
Dist. restrs. and SS energy: 0.305 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 128
Temperature: 1.300000
Total energy: -488.014831 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -488.014831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -488.671588 (E_RNA)
where:
Base-Base interactions energy: -353.614
where: short stacking energy: -131.961
Base-Backbone interact. energy: -0.072
local terms energy: -134.985716
where:
bonds (distance) C4'-P energy: -22.479
bonds (distance) P-C4' energy: -17.103
flat angles C4'-P-C4' energy: -30.453
flat angles P-C4'-P energy: -21.544
tors. eta vs tors. theta energy: -43.407
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: 5
=====================================
Write number: 128
Temperature: 1.350000
Total energy: -419.439811 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -419.439811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -425.345501 (E_RNA)
where:
Base-Base interactions energy: -312.017
where: short stacking energy: -120.876
Base-Backbone interact. energy: 2.367
local terms energy: -115.695608
where:
bonds (distance) C4'-P energy: -26.051
bonds (distance) P-C4' energy: -25.634
flat angles C4'-P-C4' energy: -17.726
flat angles P-C4'-P energy: -17.456
tors. eta vs tors. theta energy: -28.828
Dist. restrs. and SS energy: 5.906 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 129
Temperature: 0.900000
Total energy: -560.083184 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.083184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.185721 (E_RNA)
where:
Base-Base interactions energy: -397.165
where: short stacking energy: -157.478
Base-Backbone interact. energy: -0.041
local terms energy: -162.980083
where:
bonds (distance) C4'-P energy: -28.090
bonds (distance) P-C4' energy: -28.590
flat angles C4'-P-C4' energy: -33.698
flat angles P-C4'-P energy: -22.944
tors. eta vs tors. theta energy: -49.658
Dist. restrs. and SS energy: 0.103 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 129
Temperature: 0.950000
Total energy: -551.538815 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.538815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.772977 (E_RNA)
where:
Base-Base interactions energy: -389.534
where: short stacking energy: -154.435
Base-Backbone interact. energy: -0.032
local terms energy: -162.207103
where:
bonds (distance) C4'-P energy: -29.235
bonds (distance) P-C4' energy: -22.723
flat angles C4'-P-C4' energy: -33.232
flat angles P-C4'-P energy: -26.388
tors. eta vs tors. theta energy: -50.629
Dist. restrs. and SS energy: 0.234 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 129
Temperature: 1.000000
Total energy: -545.965711 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.965711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.222284 (E_RNA)
where:
Base-Base interactions energy: -389.002
where: short stacking energy: -156.516
Base-Backbone interact. energy: -0.280
local terms energy: -156.941093
where:
bonds (distance) C4'-P energy: -24.268
bonds (distance) P-C4' energy: -26.046
flat angles C4'-P-C4' energy: -31.749
flat angles P-C4'-P energy: -25.028
tors. eta vs tors. theta energy: -49.850
Dist. restrs. and SS energy: 0.257 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 129
Temperature: 1.050000
Total energy: -534.924384 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.924384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.212862 (E_RNA)
where:
Base-Base interactions energy: -382.920
where: short stacking energy: -148.085
Base-Backbone interact. energy: -0.017
local terms energy: -152.275924
where:
bonds (distance) C4'-P energy: -23.498
bonds (distance) P-C4' energy: -27.909
flat angles C4'-P-C4' energy: -33.142
flat angles P-C4'-P energy: -21.697
tors. eta vs tors. theta energy: -46.030
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: 2
=====================================
Write number: 129
Temperature: 1.100000
Total energy: -516.599871 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.599871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.919437 (E_RNA)
where:
Base-Base interactions energy: -367.157
where: short stacking energy: -137.796
Base-Backbone interact. energy: -1.153
local terms energy: -148.608677
where:
bonds (distance) C4'-P energy: -31.609
bonds (distance) P-C4' energy: -26.115
flat angles C4'-P-C4' energy: -25.782
flat angles P-C4'-P energy: -21.126
tors. eta vs tors. theta energy: -43.977
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: 3
=====================================
Write number: 129
Temperature: 1.150000
Total energy: -533.329066 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.329066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.655884 (E_RNA)
where:
Base-Base interactions energy: -390.951
where: short stacking energy: -152.096
Base-Backbone interact. energy: -0.181
local terms energy: -142.523745
where:
bonds (distance) C4'-P energy: -22.067
bonds (distance) P-C4' energy: -24.855
flat angles C4'-P-C4' energy: -26.352
flat angles P-C4'-P energy: -20.011
tors. eta vs tors. theta energy: -49.238
Dist. restrs. and SS energy: 0.327 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 129
Temperature: 1.200000
Total energy: -529.226266 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.226266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.468668 (E_RNA)
where:
Base-Base interactions energy: -374.326
where: short stacking energy: -145.953
Base-Backbone interact. energy: -0.000
local terms energy: -155.221168
where:
bonds (distance) C4'-P energy: -27.907
bonds (distance) P-C4' energy: -27.718
flat angles C4'-P-C4' energy: -32.031
flat angles P-C4'-P energy: -20.605
tors. eta vs tors. theta energy: -46.960
Dist. restrs. and SS energy: 0.242 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.079 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 129
Temperature: 1.250000
Total energy: -508.678383 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.678383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.134426 (E_RNA)
where:
Base-Base interactions energy: -365.367
where: short stacking energy: -142.772
Base-Backbone interact. energy: -0.723
local terms energy: -143.044156
where:
bonds (distance) C4'-P energy: -30.688
bonds (distance) P-C4' energy: -20.330
flat angles C4'-P-C4' energy: -28.523
flat angles P-C4'-P energy: -17.231
tors. eta vs tors. theta energy: -46.272
Dist. restrs. and SS energy: 0.456 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 129
Temperature: 1.300000
Total energy: -480.727862 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -480.727862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -481.244341 (E_RNA)
where:
Base-Base interactions energy: -354.351
where: short stacking energy: -133.864
Base-Backbone interact. energy: -0.106
local terms energy: -126.787749
where:
bonds (distance) C4'-P energy: -22.053
bonds (distance) P-C4' energy: -19.567
flat angles C4'-P-C4' energy: -30.234
flat angles P-C4'-P energy: -12.883
tors. eta vs tors. theta energy: -42.050
Dist. restrs. and SS energy: 0.516 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 129
Temperature: 1.350000
Total energy: -409.368611 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -409.368611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -415.193727 (E_RNA)
where:
Base-Base interactions energy: -308.290
where: short stacking energy: -114.319
Base-Backbone interact. energy: -1.093
local terms energy: -105.810679
where:
bonds (distance) C4'-P energy: -18.527
bonds (distance) P-C4' energy: -25.810
flat angles C4'-P-C4' energy: -24.970
flat angles P-C4'-P energy: -12.874
tors. eta vs tors. theta energy: -23.629
Dist. restrs. and SS energy: 5.825 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 130
Temperature: 0.900000
Total energy: -569.172660 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -569.172660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -569.444312 (E_RNA)
where:
Base-Base interactions energy: -396.444
where: short stacking energy: -157.968
Base-Backbone interact. energy: -0.001
local terms energy: -172.998560
where:
bonds (distance) C4'-P energy: -29.710
bonds (distance) P-C4' energy: -31.136
flat angles C4'-P-C4' energy: -34.955
flat angles P-C4'-P energy: -26.844
tors. eta vs tors. theta energy: -50.354
Dist. restrs. and SS energy: 0.272 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 130
Temperature: 0.950000
Total energy: -552.608900 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.608900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.755875 (E_RNA)
where:
Base-Base interactions energy: -392.511
where: short stacking energy: -158.505
Base-Backbone interact. energy: -0.001
local terms energy: -160.243864
where:
bonds (distance) C4'-P energy: -28.939
bonds (distance) P-C4' energy: -22.604
flat angles C4'-P-C4' energy: -31.704
flat angles P-C4'-P energy: -26.136
tors. eta vs tors. theta energy: -50.862
Dist. restrs. and SS energy: 0.147 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 130
Temperature: 1.000000
Total energy: -550.219520 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.219520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.663041 (E_RNA)
where:
Base-Base interactions energy: -393.641
where: short stacking energy: -152.121
Base-Backbone interact. energy: -0.005
local terms energy: -157.016945
where:
bonds (distance) C4'-P energy: -20.849
bonds (distance) P-C4' energy: -25.612
flat angles C4'-P-C4' energy: -33.288
flat angles P-C4'-P energy: -26.826
tors. eta vs tors. theta energy: -50.442
Dist. restrs. and SS energy: 0.444 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 130
Temperature: 1.050000
Total energy: -539.035334 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.035334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.427995 (E_RNA)
where:
Base-Base interactions energy: -390.473
where: short stacking energy: -153.273
Base-Backbone interact. energy: 0.144
local terms energy: -149.099100
where:
bonds (distance) C4'-P energy: -19.519
bonds (distance) P-C4' energy: -29.545
flat angles C4'-P-C4' energy: -28.319
flat angles P-C4'-P energy: -22.503
tors. eta vs tors. theta energy: -49.213
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: 130
Temperature: 1.100000
Total energy: -524.255521 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.255521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.703677 (E_RNA)
where:
Base-Base interactions energy: -376.988
where: short stacking energy: -149.481
Base-Backbone interact. energy: -0.007
local terms energy: -148.585254
where:
bonds (distance) C4'-P energy: -23.413
bonds (distance) P-C4' energy: -26.471
flat angles C4'-P-C4' energy: -29.505
flat angles P-C4'-P energy: -23.086
tors. eta vs tors. theta energy: -46.111
Dist. restrs. and SS energy: 0.448 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.876 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 130
Temperature: 1.150000
Total energy: -515.876236 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.876236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.043002 (E_RNA)
where:
Base-Base interactions energy: -369.092
where: short stacking energy: -138.578
Base-Backbone interact. energy: -0.051
local terms energy: -146.899255
where:
bonds (distance) C4'-P energy: -24.132
bonds (distance) P-C4' energy: -27.609
flat angles C4'-P-C4' energy: -31.987
flat angles P-C4'-P energy: -18.588
tors. eta vs tors. theta energy: -44.583
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: 130
Temperature: 1.200000
Total energy: -510.895257 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.895257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.100369 (E_RNA)
where:
Base-Base interactions energy: -355.564
where: short stacking energy: -138.822
Base-Backbone interact. energy: -0.010
local terms energy: -155.525885
where:
bonds (distance) C4'-P energy: -24.477
bonds (distance) P-C4' energy: -30.664
flat angles C4'-P-C4' energy: -31.634
flat angles P-C4'-P energy: -22.436
tors. eta vs tors. theta energy: -46.316
Dist. restrs. and SS energy: 0.205 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 130
Temperature: 1.250000
Total energy: -515.809439 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.809439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.444968 (E_RNA)
where:
Base-Base interactions energy: -374.580
where: short stacking energy: -149.337
Base-Backbone interact. energy: -0.261
local terms energy: -141.603813
where:
bonds (distance) C4'-P energy: -20.822
bonds (distance) P-C4' energy: -24.855
flat angles C4'-P-C4' energy: -29.063
flat angles P-C4'-P energy: -17.860
tors. eta vs tors. theta energy: -49.004
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: 8
=====================================
Write number: 130
Temperature: 1.300000
Total energy: -486.639967 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -486.639967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -487.198399 (E_RNA)
where:
Base-Base interactions energy: -354.889
where: short stacking energy: -133.977
Base-Backbone interact. energy: -0.286
local terms energy: -132.022973
where:
bonds (distance) C4'-P energy: -22.503
bonds (distance) P-C4' energy: -21.318
flat angles C4'-P-C4' energy: -30.849
flat angles P-C4'-P energy: -15.951
tors. eta vs tors. theta energy: -41.402
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: 5
=====================================
Write number: 130
Temperature: 1.350000
Total energy: -415.062198 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -415.062198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -419.789203 (E_RNA)
where:
Base-Base interactions energy: -291.133
where: short stacking energy: -105.018
Base-Backbone interact. energy: -2.827
local terms energy: -125.829197
where:
bonds (distance) C4'-P energy: -23.577
bonds (distance) P-C4' energy: -27.378
flat angles C4'-P-C4' energy: -27.583
flat angles P-C4'-P energy: -18.549
tors. eta vs tors. theta energy: -28.741
Dist. restrs. and SS energy: 4.727 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 131
Temperature: 0.900000
Total energy: -563.176683 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.176683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.351615 (E_RNA)
where:
Base-Base interactions energy: -398.988
where: short stacking energy: -162.396
Base-Backbone interact. energy: -0.027
local terms energy: -164.336617
where:
bonds (distance) C4'-P energy: -34.428
bonds (distance) P-C4' energy: -30.541
flat angles C4'-P-C4' energy: -28.479
flat angles P-C4'-P energy: -20.198
tors. eta vs tors. theta energy: -50.691
Dist. restrs. and SS energy: 0.175 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 131
Temperature: 0.950000
Total energy: -555.952523 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.952523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.121895 (E_RNA)
where:
Base-Base interactions energy: -394.475
where: short stacking energy: -157.156
Base-Backbone interact. energy: -0.290
local terms energy: -161.814125
where:
bonds (distance) C4'-P energy: -28.208
bonds (distance) P-C4' energy: -28.981
flat angles C4'-P-C4' energy: -31.479
flat angles P-C4'-P energy: -25.512
tors. eta vs tors. theta energy: -47.635
Dist. restrs. and SS energy: 0.169 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.457 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 131
Temperature: 1.000000
Total energy: -544.629288 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.629288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.996189 (E_RNA)
where:
Base-Base interactions energy: -387.577
where: short stacking energy: -154.159
Base-Backbone interact. energy: -0.126
local terms energy: -157.293495
where:
bonds (distance) C4'-P energy: -25.878
bonds (distance) P-C4' energy: -24.426
flat angles C4'-P-C4' energy: -32.979
flat angles P-C4'-P energy: -26.198
tors. eta vs tors. theta energy: -47.813
Dist. restrs. and SS energy: 0.367 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 131
Temperature: 1.050000
Total energy: -531.784491 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.784491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.246430 (E_RNA)
where:
Base-Base interactions energy: -382.282
where: short stacking energy: -154.667
Base-Backbone interact. energy: -0.012
local terms energy: -149.952062
where:
bonds (distance) C4'-P energy: -20.960
bonds (distance) P-C4' energy: -27.758
flat angles C4'-P-C4' energy: -31.803
flat angles P-C4'-P energy: -21.758
tors. eta vs tors. theta energy: -47.673
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: 131
Temperature: 1.100000
Total energy: -537.822719 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.822719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.404192 (E_RNA)
where:
Base-Base interactions energy: -374.122
where: short stacking energy: -151.190
Base-Backbone interact. energy: -0.001
local terms energy: -164.281058
where:
bonds (distance) C4'-P energy: -27.924
bonds (distance) P-C4' energy: -25.623
flat angles C4'-P-C4' energy: -32.882
flat angles P-C4'-P energy: -28.046
tors. eta vs tors. theta energy: -49.806
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: 9
=====================================
Write number: 131
Temperature: 1.150000
Total energy: -523.612535 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.612535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.937852 (E_RNA)
where:
Base-Base interactions energy: -375.983
where: short stacking energy: -148.721
Base-Backbone interact. energy: -0.031
local terms energy: -147.923421
where:
bonds (distance) C4'-P energy: -23.756
bonds (distance) P-C4' energy: -29.486
flat angles C4'-P-C4' energy: -30.385
flat angles P-C4'-P energy: -18.028
tors. eta vs tors. theta energy: -46.268
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: 2
=====================================
Write number: 131
Temperature: 1.200000
Total energy: -512.768740 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.768740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.905528 (E_RNA)
where:
Base-Base interactions energy: -376.023
where: short stacking energy: -147.029
Base-Backbone interact. energy: -0.007
local terms energy: -136.875565
where:
bonds (distance) C4'-P energy: -20.841
bonds (distance) P-C4' energy: -22.109
flat angles C4'-P-C4' energy: -28.760
flat angles P-C4'-P energy: -19.780
tors. eta vs tors. theta energy: -45.386
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: 8, replica: 8
=====================================
Write number: 131
Temperature: 1.250000
Total energy: -487.110526 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -487.110526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -487.686136 (E_RNA)
where:
Base-Base interactions energy: -347.969
where: short stacking energy: -133.943
Base-Backbone interact. energy: -0.018
local terms energy: -139.699113
where:
bonds (distance) C4'-P energy: -24.665
bonds (distance) P-C4' energy: -21.725
flat angles C4'-P-C4' energy: -31.949
flat angles P-C4'-P energy: -19.235
tors. eta vs tors. theta energy: -42.125
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: 9, replica: 7
=====================================
Write number: 131
Temperature: 1.300000
Total energy: -514.945189 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.945189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.026247 (E_RNA)
where:
Base-Base interactions energy: -371.348
where: short stacking energy: -141.928
Base-Backbone interact. energy: -0.003
local terms energy: -143.675247
where:
bonds (distance) C4'-P energy: -30.357
bonds (distance) P-C4' energy: -18.463
flat angles C4'-P-C4' energy: -28.498
flat angles P-C4'-P energy: -21.059
tors. eta vs tors. theta energy: -45.299
Dist. restrs. and SS energy: 0.081 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 131
Temperature: 1.350000
Total energy: -430.960012 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -430.960012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -433.988571 (E_RNA)
where:
Base-Base interactions energy: -321.363
where: short stacking energy: -121.675
Base-Backbone interact. energy: -0.611
local terms energy: -112.013996
where:
bonds (distance) C4'-P energy: -19.447
bonds (distance) P-C4' energy: -12.573
flat angles C4'-P-C4' energy: -28.314
flat angles P-C4'-P energy: -20.166
tors. eta vs tors. theta energy: -31.513
Dist. restrs. and SS energy: 3.029 (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: 1
=====================================
Write number: 132
Temperature: 0.900000
Total energy: -563.977254 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.977254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -564.129432 (E_RNA)
where:
Base-Base interactions energy: -395.530
where: short stacking energy: -157.372
Base-Backbone interact. energy: -0.010
local terms energy: -168.589067
where:
bonds (distance) C4'-P energy: -28.314
bonds (distance) P-C4' energy: -32.071
flat angles C4'-P-C4' energy: -33.543
flat angles P-C4'-P energy: -23.402
tors. eta vs tors. theta energy: -51.259
Dist. restrs. and SS energy: 0.152 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 132
Temperature: 0.950000
Total energy: -559.143971 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.143971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.557840 (E_RNA)
where:
Base-Base interactions energy: -406.456
where: short stacking energy: -163.887
Base-Backbone interact. energy: -0.000
local terms energy: -153.101654
where:
bonds (distance) C4'-P energy: -21.312
bonds (distance) P-C4' energy: -25.281
flat angles C4'-P-C4' energy: -32.337
flat angles P-C4'-P energy: -23.875
tors. eta vs tors. theta energy: -50.298
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: 3, replica: 6
=====================================
Write number: 132
Temperature: 1.000000
Total energy: -556.979872 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.979872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.219911 (E_RNA)
where:
Base-Base interactions energy: -394.167
where: short stacking energy: -158.931
Base-Backbone interact. energy: -0.126
local terms energy: -162.926492
where:
bonds (distance) C4'-P energy: -30.174
bonds (distance) P-C4' energy: -27.451
flat angles C4'-P-C4' energy: -31.248
flat angles P-C4'-P energy: -24.175
tors. eta vs tors. theta energy: -49.879
Dist. restrs. and SS energy: 0.240 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 132
Temperature: 1.050000
Total energy: -539.843930 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.843930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.097156 (E_RNA)
where:
Base-Base interactions energy: -383.472
where: short stacking energy: -152.556
Base-Backbone interact. energy: -0.001
local terms energy: -156.624169
where:
bonds (distance) C4'-P energy: -22.498
bonds (distance) P-C4' energy: -33.133
flat angles C4'-P-C4' energy: -31.643
flat angles P-C4'-P energy: -24.463
tors. eta vs tors. theta energy: -44.888
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: 9
=====================================
Write number: 132
Temperature: 1.100000
Total energy: -529.378751 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.378751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.692540 (E_RNA)
where:
Base-Base interactions energy: -372.516
where: short stacking energy: -141.276
Base-Backbone interact. energy: -0.003
local terms energy: -157.491150
where:
bonds (distance) C4'-P energy: -24.622
bonds (distance) P-C4' energy: -31.123
flat angles C4'-P-C4' energy: -32.573
flat angles P-C4'-P energy: -23.657
tors. eta vs tors. theta energy: -45.517
Dist. restrs. and SS energy: 0.314 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.318 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 132
Temperature: 1.150000
Total energy: -524.685577 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.685577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.251255 (E_RNA)
where:
Base-Base interactions energy: -383.966
where: short stacking energy: -152.142
Base-Backbone interact. energy: -0.220
local terms energy: -141.065110
where:
bonds (distance) C4'-P energy: -16.908
bonds (distance) P-C4' energy: -28.616
flat angles C4'-P-C4' energy: -27.091
flat angles P-C4'-P energy: -20.096
tors. eta vs tors. theta energy: -48.355
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: 8
=====================================
Write number: 132
Temperature: 1.200000
Total energy: -485.570687 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -485.570687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -485.892124 (E_RNA)
where:
Base-Base interactions energy: -350.190
where: short stacking energy: -133.287
Base-Backbone interact. energy: -0.343
local terms energy: -135.359701
where:
bonds (distance) C4'-P energy: -22.713
bonds (distance) P-C4' energy: -28.628
flat angles C4'-P-C4' energy: -32.546
flat angles P-C4'-P energy: -12.294
tors. eta vs tors. theta energy: -39.178
Dist. restrs. and SS energy: 0.321 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 132
Temperature: 1.250000
Total energy: -503.023296 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.023296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.147427 (E_RNA)
where:
Base-Base interactions energy: -366.434
where: short stacking energy: -140.008
Base-Backbone interact. energy: -0.254
local terms energy: -136.459264
where:
bonds (distance) C4'-P energy: -25.398
bonds (distance) P-C4' energy: -21.698
flat angles C4'-P-C4' energy: -23.986
flat angles P-C4'-P energy: -21.844
tors. eta vs tors. theta energy: -43.534
Dist. restrs. and SS energy: 0.124 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 132
Temperature: 1.300000
Total energy: -501.373866 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.373866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.722900 (E_RNA)
where:
Base-Base interactions energy: -351.146
where: short stacking energy: -138.398
Base-Backbone interact. energy: -0.149
local terms energy: -150.428290
where:
bonds (distance) C4'-P energy: -25.018
bonds (distance) P-C4' energy: -20.814
flat angles C4'-P-C4' energy: -34.418
flat angles P-C4'-P energy: -19.903
tors. eta vs tors. theta energy: -50.276
Dist. restrs. and SS energy: 0.349 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 132
Temperature: 1.350000
Total energy: -437.252463 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -437.252463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -437.824654 (E_RNA)
where:
Base-Base interactions energy: -317.490
where: short stacking energy: -113.121
Base-Backbone interact. energy: -0.934
local terms energy: -120.616104
where:
bonds (distance) C4'-P energy: -18.193
bonds (distance) P-C4' energy: -23.489
flat angles C4'-P-C4' energy: -23.870
flat angles P-C4'-P energy: -18.145
tors. eta vs tors. theta energy: -36.919
Dist. restrs. and SS energy: 0.572 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.216 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 133
Temperature: 0.900000
Total energy: -562.367543 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.367543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.470963 (E_RNA)
where:
Base-Base interactions energy: -394.881
where: short stacking energy: -152.284
Base-Backbone interact. energy: -0.023
local terms energy: -167.567123
where:
bonds (distance) C4'-P energy: -32.895
bonds (distance) P-C4' energy: -30.701
flat angles C4'-P-C4' energy: -32.059
flat angles P-C4'-P energy: -24.501
tors. eta vs tors. theta energy: -47.412
Dist. restrs. and SS energy: 0.103 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 133
Temperature: 0.950000
Total energy: -550.098557 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.098557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.539975 (E_RNA)
where:
Base-Base interactions energy: -394.576
where: short stacking energy: -156.527
Base-Backbone interact. energy: -0.002
local terms energy: -155.961787
where:
bonds (distance) C4'-P energy: -20.944
bonds (distance) P-C4' energy: -29.438
flat angles C4'-P-C4' energy: -32.735
flat angles P-C4'-P energy: -27.386
tors. eta vs tors. theta energy: -45.459
Dist. restrs. and SS energy: 0.441 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 133
Temperature: 1.000000
Total energy: -552.086670 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.086670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.219335 (E_RNA)
where:
Base-Base interactions energy: -396.915
where: short stacking energy: -153.858
Base-Backbone interact. energy: -0.002
local terms energy: -155.302338
where:
bonds (distance) C4'-P energy: -24.048
bonds (distance) P-C4' energy: -30.574
flat angles C4'-P-C4' energy: -27.613
flat angles P-C4'-P energy: -23.081
tors. eta vs tors. theta energy: -49.987
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: 4, replica: 9
=====================================
Write number: 133
Temperature: 1.050000
Total energy: -539.432146 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.432146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.997652 (E_RNA)
where:
Base-Base interactions energy: -385.763
where: short stacking energy: -151.363
Base-Backbone interact. energy: -0.590
local terms energy: -154.304532
where:
bonds (distance) C4'-P energy: -23.555
bonds (distance) P-C4' energy: -26.425
flat angles C4'-P-C4' energy: -30.033
flat angles P-C4'-P energy: -25.371
tors. eta vs tors. theta energy: -48.921
Dist. restrs. and SS energy: 0.566 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.660 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 133
Temperature: 1.100000
Total energy: -528.970713 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.970713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.340983 (E_RNA)
where:
Base-Base interactions energy: -373.862
where: short stacking energy: -151.632
Base-Backbone interact. energy: -0.029
local terms energy: -155.449167
where:
bonds (distance) C4'-P energy: -21.373
bonds (distance) P-C4' energy: -29.988
flat angles C4'-P-C4' energy: -32.602
flat angles P-C4'-P energy: -25.237
tors. eta vs tors. theta energy: -46.249
Dist. restrs. and SS energy: 0.370 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 133
Temperature: 1.150000
Total energy: -490.394638 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -490.394638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -491.026365 (E_RNA)
where:
Base-Base interactions energy: -346.667
where: short stacking energy: -134.514
Base-Backbone interact. energy: -0.004
local terms energy: -144.355009
where:
bonds (distance) C4'-P energy: -28.752
bonds (distance) P-C4' energy: -29.062
flat angles C4'-P-C4' energy: -29.268
flat angles P-C4'-P energy: -18.571
tors. eta vs tors. theta energy: -38.702
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: 4
=====================================
Write number: 133
Temperature: 1.200000
Total energy: -518.775094 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.775094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.132331 (E_RNA)
where:
Base-Base interactions energy: -372.986
where: short stacking energy: -147.934
Base-Backbone interact. energy: -0.602
local terms energy: -145.543380
where:
bonds (distance) C4'-P energy: -23.685
bonds (distance) P-C4' energy: -22.408
flat angles C4'-P-C4' energy: -30.369
flat angles P-C4'-P energy: -20.607
tors. eta vs tors. theta energy: -48.473
Dist. restrs. and SS energy: 0.357 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 133
Temperature: 1.250000
Total energy: -508.814713 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.814713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.043848 (E_RNA)
where:
Base-Base interactions energy: -372.164
where: short stacking energy: -141.684
Base-Backbone interact. energy: -0.003
local terms energy: -136.877039
where:
bonds (distance) C4'-P energy: -24.669
bonds (distance) P-C4' energy: -18.586
flat angles C4'-P-C4' energy: -28.084
flat angles P-C4'-P energy: -21.770
tors. eta vs tors. theta energy: -43.768
Dist. restrs. and SS energy: 0.229 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 133
Temperature: 1.300000
Total energy: -495.442228 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -495.442228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -496.556330 (E_RNA)
where:
Base-Base interactions energy: -351.264
where: short stacking energy: -136.210
Base-Backbone interact. energy: -0.212
local terms energy: -145.081006
where:
bonds (distance) C4'-P energy: -24.095
bonds (distance) P-C4' energy: -22.568
flat angles C4'-P-C4' energy: -30.260
flat angles P-C4'-P energy: -22.245
tors. eta vs tors. theta energy: -45.912
Dist. restrs. and SS energy: 1.114 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 133
Temperature: 1.350000
Total energy: -428.695055 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -428.695055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -428.940201 (E_RNA)
where:
Base-Base interactions energy: -317.334
where: short stacking energy: -103.368
Base-Backbone interact. energy: 1.184
local terms energy: -112.790161
where:
bonds (distance) C4'-P energy: -27.295
bonds (distance) P-C4' energy: -21.287
flat angles C4'-P-C4' energy: -23.843
flat angles P-C4'-P energy: -10.031
tors. eta vs tors. theta energy: -30.334
Dist. restrs. and SS energy: 0.245 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 134
Temperature: 0.900000
Total energy: -558.020334 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.020334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.269775 (E_RNA)
where:
Base-Base interactions energy: -391.255
where: short stacking energy: -155.162
Base-Backbone interact. energy: -0.002
local terms energy: -167.012283
where:
bonds (distance) C4'-P energy: -28.313
bonds (distance) P-C4' energy: -29.016
flat angles C4'-P-C4' energy: -32.122
flat angles P-C4'-P energy: -27.380
tors. eta vs tors. theta energy: -50.182
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: 1
=====================================
Write number: 134
Temperature: 0.950000
Total energy: -558.867640 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.867640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.202342 (E_RNA)
where:
Base-Base interactions energy: -396.889
where: short stacking energy: -155.722
Base-Backbone interact. energy: -0.087
local terms energy: -162.296572
where:
bonds (distance) C4'-P energy: -27.613
bonds (distance) P-C4' energy: -28.398
flat angles C4'-P-C4' energy: -33.213
flat angles P-C4'-P energy: -25.611
tors. eta vs tors. theta energy: -47.461
Dist. restrs. and SS energy: 0.335 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.070 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 134
Temperature: 1.000000
Total energy: -554.492892 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.492892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.974796 (E_RNA)
where:
Base-Base interactions energy: -392.020
where: short stacking energy: -161.192
Base-Backbone interact. energy: -0.004
local terms energy: -163.912559
where:
bonds (distance) C4'-P energy: -26.245
bonds (distance) P-C4' energy: -28.828
flat angles C4'-P-C4' energy: -34.778
flat angles P-C4'-P energy: -25.994
tors. eta vs tors. theta energy: -48.069
Dist. restrs. and SS energy: 0.482 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.962 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 134
Temperature: 1.050000
Total energy: -534.763079 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.763079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.808139 (E_RNA)
where:
Base-Base interactions energy: -392.440
where: short stacking energy: -155.401
Base-Backbone interact. energy: -0.248
local terms energy: -142.120795
where:
bonds (distance) C4'-P energy: -21.179
bonds (distance) P-C4' energy: -17.239
flat angles C4'-P-C4' energy: -31.993
flat angles P-C4'-P energy: -22.957
tors. eta vs tors. theta energy: -48.752
Dist. restrs. and SS energy: 0.045 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 134
Temperature: 1.100000
Total energy: -509.034960 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.034960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.207302 (E_RNA)
where:
Base-Base interactions energy: -368.793
where: short stacking energy: -142.989
Base-Backbone interact. energy: -0.013
local terms energy: -140.401858
where:
bonds (distance) C4'-P energy: -15.679
bonds (distance) P-C4' energy: -26.929
flat angles C4'-P-C4' energy: -28.165
flat angles P-C4'-P energy: -21.879
tors. eta vs tors. theta energy: -47.749
Dist. restrs. and SS energy: 0.172 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 134
Temperature: 1.150000
Total energy: -495.622340 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -495.622340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -496.069119 (E_RNA)
where:
Base-Base interactions energy: -360.217
where: short stacking energy: -138.998
Base-Backbone interact. energy: -0.033
local terms energy: -135.819092
where:
bonds (distance) C4'-P energy: -15.121
bonds (distance) P-C4' energy: -30.854
flat angles C4'-P-C4' energy: -29.643
flat angles P-C4'-P energy: -17.620
tors. eta vs tors. theta energy: -42.581
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: 134
Temperature: 1.200000
Total energy: -517.505180 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.505180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.665234 (E_RNA)
where:
Base-Base interactions energy: -370.363
where: short stacking energy: -143.371
Base-Backbone interact. energy: -0.003
local terms energy: -148.077650
where:
bonds (distance) C4'-P energy: -29.362
bonds (distance) P-C4' energy: -27.011
flat angles C4'-P-C4' energy: -30.309
flat angles P-C4'-P energy: -14.675
tors. eta vs tors. theta energy: -46.721
Dist. restrs. and SS energy: 0.160 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.778 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 134
Temperature: 1.250000
Total energy: -499.201111 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.201111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.449191 (E_RNA)
where:
Base-Base interactions energy: -369.528
where: short stacking energy: -140.824
Base-Backbone interact. energy: -0.009
local terms energy: -129.911809
where:
bonds (distance) C4'-P energy: -28.731
bonds (distance) P-C4' energy: -12.711
flat angles C4'-P-C4' energy: -28.074
flat angles P-C4'-P energy: -18.676
tors. eta vs tors. theta energy: -41.720
Dist. restrs. and SS energy: 0.248 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 134
Temperature: 1.300000
Total energy: -511.102499 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.102499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.484708 (E_RNA)
where:
Base-Base interactions energy: -373.196
where: short stacking energy: -143.924
Base-Backbone interact. energy: 0.090
local terms energy: -138.379260
where:
bonds (distance) C4'-P energy: -17.706
bonds (distance) P-C4' energy: -21.682
flat angles C4'-P-C4' energy: -28.231
flat angles P-C4'-P energy: -23.531
tors. eta vs tors. theta energy: -47.230
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: 5
=====================================
Write number: 134
Temperature: 1.350000
Total energy: -426.012195 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -426.012195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -430.468134 (E_RNA)
where:
Base-Base interactions energy: -294.531
where: short stacking energy: -102.556
Base-Backbone interact. energy: -0.778
local terms energy: -135.158874
where:
bonds (distance) C4'-P energy: -29.842
bonds (distance) P-C4' energy: -28.877
flat angles C4'-P-C4' energy: -22.410
flat angles P-C4'-P energy: -21.782
tors. eta vs tors. theta energy: -32.248
Dist. restrs. and SS energy: 4.456 (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: 10
=====================================
Write number: 135
Temperature: 0.900000
Total energy: -561.758581 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.758581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.894364 (E_RNA)
where:
Base-Base interactions energy: -391.696
where: short stacking energy: -156.521
Base-Backbone interact. energy: -0.103
local terms energy: -170.095765
where:
bonds (distance) C4'-P energy: -32.678
bonds (distance) P-C4' energy: -33.506
flat angles C4'-P-C4' energy: -33.594
flat angles P-C4'-P energy: -21.622
tors. eta vs tors. theta energy: -48.696
Dist. restrs. and SS energy: 0.136 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 135
Temperature: 0.950000
Total energy: -557.684604 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.684604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.831774 (E_RNA)
where:
Base-Base interactions energy: -400.268
where: short stacking energy: -163.502
Base-Backbone interact. energy: -0.052
local terms energy: -157.511452
where:
bonds (distance) C4'-P energy: -20.307
bonds (distance) P-C4' energy: -28.557
flat angles C4'-P-C4' energy: -33.541
flat angles P-C4'-P energy: -25.340
tors. eta vs tors. theta energy: -49.766
Dist. restrs. and SS energy: 0.147 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 135
Temperature: 1.000000
Total energy: -561.583866 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.583866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.792844 (E_RNA)
where:
Base-Base interactions energy: -394.577
where: short stacking energy: -159.433
Base-Backbone interact. energy: -0.003
local terms energy: -168.491678
where:
bonds (distance) C4'-P energy: -27.705
bonds (distance) P-C4' energy: -29.411
flat angles C4'-P-C4' energy: -33.379
flat angles P-C4'-P energy: -25.335
tors. eta vs tors. theta energy: -52.662
Dist. restrs. and SS energy: 0.209 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.279 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 135
Temperature: 1.050000
Total energy: -543.609369 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.609369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.793135 (E_RNA)
where:
Base-Base interactions energy: -400.589
where: short stacking energy: -158.614
Base-Backbone interact. energy: -0.049
local terms energy: -143.155494
where:
bonds (distance) C4'-P energy: -18.301
bonds (distance) P-C4' energy: -21.823
flat angles C4'-P-C4' energy: -32.262
flat angles P-C4'-P energy: -20.813
tors. eta vs tors. theta energy: -49.956
Dist. restrs. and SS energy: 0.184 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 135
Temperature: 1.100000
Total energy: -523.998913 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.998913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.152667 (E_RNA)
where:
Base-Base interactions energy: -381.318
where: short stacking energy: -150.159
Base-Backbone interact. energy: -0.007
local terms energy: -142.828123
where:
bonds (distance) C4'-P energy: -21.804
bonds (distance) P-C4' energy: -25.461
flat angles C4'-P-C4' energy: -30.940
flat angles P-C4'-P energy: -19.279
tors. eta vs tors. theta energy: -45.344
Dist. restrs. and SS energy: 0.154 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 135
Temperature: 1.150000
Total energy: -492.306324 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -492.306324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -492.662395 (E_RNA)
where:
Base-Base interactions energy: -365.622
where: short stacking energy: -132.887
Base-Backbone interact. energy: -0.010
local terms energy: -127.030044
where:
bonds (distance) C4'-P energy: -26.957
bonds (distance) P-C4' energy: -13.564
flat angles C4'-P-C4' energy: -26.508
flat angles P-C4'-P energy: -19.820
tors. eta vs tors. theta energy: -40.181
Dist. restrs. and SS energy: 0.356 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 135
Temperature: 1.200000
Total energy: -514.971200 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.971200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.193638 (E_RNA)
where:
Base-Base interactions energy: -370.157
where: short stacking energy: -142.401
Base-Backbone interact. energy: -0.010
local terms energy: -145.026826
where:
bonds (distance) C4'-P energy: -28.787
bonds (distance) P-C4' energy: -30.257
flat angles C4'-P-C4' energy: -24.639
flat angles P-C4'-P energy: -16.446
tors. eta vs tors. theta energy: -44.897
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: 7
=====================================
Write number: 135
Temperature: 1.250000
Total energy: -512.103148 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.103148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.202081 (E_RNA)
where:
Base-Base interactions energy: -369.001
where: short stacking energy: -145.405
Base-Backbone interact. energy: -0.009
local terms energy: -143.458971
where:
bonds (distance) C4'-P energy: -21.057
bonds (distance) P-C4' energy: -22.621
flat angles C4'-P-C4' energy: -29.498
flat angles P-C4'-P energy: -25.025
tors. eta vs tors. theta energy: -45.257
Dist. restrs. and SS energy: 0.099 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.268 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 135
Temperature: 1.300000
Total energy: -500.833647 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.833647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.361643 (E_RNA)
where:
Base-Base interactions energy: -365.156
where: short stacking energy: -142.684
Base-Backbone interact. energy: -0.005
local terms energy: -136.200384
where:
bonds (distance) C4'-P energy: -22.462
bonds (distance) P-C4' energy: -23.415
flat angles C4'-P-C4' energy: -24.665
flat angles P-C4'-P energy: -21.508
tors. eta vs tors. theta energy: -44.151
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: 5
=====================================
Write number: 135
Temperature: 1.350000
Total energy: -425.683842 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -425.683842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -426.994757 (E_RNA)
where:
Base-Base interactions energy: -308.453
where: short stacking energy: -113.536
Base-Backbone interact. energy: 1.767
local terms energy: -120.542979
where:
bonds (distance) C4'-P energy: -18.196
bonds (distance) P-C4' energy: -24.965
flat angles C4'-P-C4' energy: -29.422
flat angles P-C4'-P energy: -15.961
tors. eta vs tors. theta energy: -31.999
Dist. restrs. and SS energy: 1.311 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.235 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 136
Temperature: 0.900000
Total energy: -567.747042 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -567.747042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -568.140848 (E_RNA)
where:
Base-Base interactions energy: -406.453
where: short stacking energy: -165.110
Base-Backbone interact. energy: -0.001
local terms energy: -161.686464
where:
bonds (distance) C4'-P energy: -22.463
bonds (distance) P-C4' energy: -28.594
flat angles C4'-P-C4' energy: -33.991
flat angles P-C4'-P energy: -22.901
tors. eta vs tors. theta energy: -53.738
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: 10
=====================================
Write number: 136
Temperature: 0.950000
Total energy: -553.053274 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.053274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.243951 (E_RNA)
where:
Base-Base interactions energy: -398.156
where: short stacking energy: -155.665
Base-Backbone interact. energy: -0.023
local terms energy: -155.065192
where:
bonds (distance) C4'-P energy: -22.256
bonds (distance) P-C4' energy: -29.671
flat angles C4'-P-C4' energy: -31.218
flat angles P-C4'-P energy: -24.442
tors. eta vs tors. theta energy: -47.478
Dist. restrs. and SS energy: 0.191 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 136
Temperature: 1.000000
Total energy: -548.517938 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.517938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.692550 (E_RNA)
where:
Base-Base interactions energy: -396.381
where: short stacking energy: -159.542
Base-Backbone interact. energy: -0.139
local terms energy: -152.172316
where:
bonds (distance) C4'-P energy: -26.087
bonds (distance) P-C4' energy: -30.193
flat angles C4'-P-C4' energy: -30.015
flat angles P-C4'-P energy: -17.662
tors. eta vs tors. theta energy: -48.215
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: 6
=====================================
Write number: 136
Temperature: 1.050000
Total energy: -547.532686 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.532686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.837996 (E_RNA)
where:
Base-Base interactions energy: -388.858
where: short stacking energy: -151.964
Base-Backbone interact. energy: -0.002
local terms energy: -158.977836
where:
bonds (distance) C4'-P energy: -28.577
bonds (distance) P-C4' energy: -28.583
flat angles C4'-P-C4' energy: -32.692
flat angles P-C4'-P energy: -22.060
tors. eta vs tors. theta energy: -47.065
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: 136
Temperature: 1.100000
Total energy: -519.956703 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.956703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.295617 (E_RNA)
where:
Base-Base interactions energy: -368.923
where: short stacking energy: -143.962
Base-Backbone interact. energy: -0.990
local terms energy: -150.382633
where:
bonds (distance) C4'-P energy: -26.563
bonds (distance) P-C4' energy: -24.225
flat angles C4'-P-C4' energy: -30.471
flat angles P-C4'-P energy: -25.872
tors. eta vs tors. theta energy: -43.252
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: 8
=====================================
Write number: 136
Temperature: 1.150000
Total energy: -497.434413 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -497.434413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -498.056318 (E_RNA)
where:
Base-Base interactions energy: -360.226
where: short stacking energy: -136.088
Base-Backbone interact. energy: -0.108
local terms energy: -137.722637
where:
bonds (distance) C4'-P energy: -19.484
bonds (distance) P-C4' energy: -31.799
flat angles C4'-P-C4' energy: -26.559
flat angles P-C4'-P energy: -20.400
tors. eta vs tors. theta energy: -39.480
Dist. restrs. and SS energy: 0.622 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 136
Temperature: 1.200000
Total energy: -509.935047 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.935047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.335508 (E_RNA)
where:
Base-Base interactions energy: -372.852
where: short stacking energy: -135.929
Base-Backbone interact. energy: -0.086
local terms energy: -137.397965
where:
bonds (distance) C4'-P energy: -27.927
bonds (distance) P-C4' energy: -20.421
flat angles C4'-P-C4' energy: -30.924
flat angles P-C4'-P energy: -17.766
tors. eta vs tors. theta energy: -40.360
Dist. restrs. and SS energy: 0.400 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 136
Temperature: 1.250000
Total energy: -506.196724 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.196724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.933612 (E_RNA)
where:
Base-Base interactions energy: -362.513
where: short stacking energy: -137.888
Base-Backbone interact. energy: -0.003
local terms energy: -144.417509
where:
bonds (distance) C4'-P energy: -17.764
bonds (distance) P-C4' energy: -25.311
flat angles C4'-P-C4' energy: -29.207
flat angles P-C4'-P energy: -23.537
tors. eta vs tors. theta energy: -48.598
Dist. restrs. and SS energy: 0.737 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 136
Temperature: 1.300000
Total energy: -489.262704 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -489.262704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -489.469929 (E_RNA)
where:
Base-Base interactions energy: -351.898
where: short stacking energy: -131.797
Base-Backbone interact. energy: -0.065
local terms energy: -137.506965
where:
bonds (distance) C4'-P energy: -21.187
bonds (distance) P-C4' energy: -27.457
flat angles C4'-P-C4' energy: -28.094
flat angles P-C4'-P energy: -19.652
tors. eta vs tors. theta energy: -41.118
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: 10, replica: 5
=====================================
Write number: 136
Temperature: 1.350000
Total energy: -453.300861 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -453.300861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -454.095424 (E_RNA)
where:
Base-Base interactions energy: -331.654
where: short stacking energy: -118.664
Base-Backbone interact. energy: -0.173
local terms energy: -123.993412
where:
bonds (distance) C4'-P energy: -21.966
bonds (distance) P-C4' energy: -29.266
flat angles C4'-P-C4' energy: -24.287
flat angles P-C4'-P energy: -17.537
tors. eta vs tors. theta energy: -30.938
Dist. restrs. and SS energy: 0.795 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.725 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 137
Temperature: 0.900000
Total energy: -561.649118 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.649118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.745399 (E_RNA)
where:
Base-Base interactions energy: -398.689
where: short stacking energy: -159.427
Base-Backbone interact. energy: -0.111
local terms energy: -162.945523
where:
bonds (distance) C4'-P energy: -27.365
bonds (distance) P-C4' energy: -28.676
flat angles C4'-P-C4' energy: -30.191
flat angles P-C4'-P energy: -27.235
tors. eta vs tors. theta energy: -49.478
Dist. restrs. and SS energy: 0.096 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 137
Temperature: 0.950000
Total energy: -564.783119 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -564.783119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.074151 (E_RNA)
where:
Base-Base interactions energy: -401.785
where: short stacking energy: -163.735
Base-Backbone interact. energy: 1.012
local terms energy: -165.105797
where:
bonds (distance) C4'-P energy: -32.192
bonds (distance) P-C4' energy: -30.723
flat angles C4'-P-C4' energy: -30.902
flat angles P-C4'-P energy: -21.237
tors. eta vs tors. theta energy: -50.051
Dist. restrs. and SS energy: 0.291 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.804 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 137
Temperature: 1.000000
Total energy: -550.195813 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.195813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.482106 (E_RNA)
where:
Base-Base interactions energy: -394.132
where: short stacking energy: -159.356
Base-Backbone interact. energy: -0.002
local terms energy: -156.348501
where:
bonds (distance) C4'-P energy: -25.900
bonds (distance) P-C4' energy: -27.191
flat angles C4'-P-C4' energy: -30.128
flat angles P-C4'-P energy: -25.887
tors. eta vs tors. theta energy: -47.243
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: 6
=====================================
Write number: 137
Temperature: 1.050000
Total energy: -543.093864 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.093864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.159199 (E_RNA)
where:
Base-Base interactions energy: -388.145
where: short stacking energy: -147.871
Base-Backbone interact. energy: -0.001
local terms energy: -155.635879
where:
bonds (distance) C4'-P energy: -28.697
bonds (distance) P-C4' energy: -24.011
flat angles C4'-P-C4' energy: -33.761
flat angles P-C4'-P energy: -22.336
tors. eta vs tors. theta energy: -46.831
Dist. restrs. and SS energy: 0.065 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.622 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 137
Temperature: 1.100000
Total energy: -514.980736 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.980736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.515828 (E_RNA)
where:
Base-Base interactions energy: -371.480
where: short stacking energy: -145.022
Base-Backbone interact. energy: -0.005
local terms energy: -144.030858
where:
bonds (distance) C4'-P energy: -25.612
bonds (distance) P-C4' energy: -26.487
flat angles C4'-P-C4' energy: -28.118
flat angles P-C4'-P energy: -16.534
tors. eta vs tors. theta energy: -47.280
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: 137
Temperature: 1.150000
Total energy: -532.120216 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.120216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.413128 (E_RNA)
where:
Base-Base interactions energy: -373.744
where: short stacking energy: -147.831
Base-Backbone interact. energy: -0.012
local terms energy: -158.657822
where:
bonds (distance) C4'-P energy: -24.462
bonds (distance) P-C4' energy: -30.339
flat angles C4'-P-C4' energy: -31.894
flat angles P-C4'-P energy: -24.880
tors. eta vs tors. theta energy: -47.084
Dist. restrs. and SS energy: 0.293 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 137
Temperature: 1.200000
Total energy: -486.705579 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -486.705579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -488.203531 (E_RNA)
where:
Base-Base interactions energy: -350.223
where: short stacking energy: -134.824
Base-Backbone interact. energy: 0.146
local terms energy: -138.127067
where:
bonds (distance) C4'-P energy: -26.357
bonds (distance) P-C4' energy: -28.457
flat angles C4'-P-C4' energy: -24.800
flat angles P-C4'-P energy: -20.057
tors. eta vs tors. theta energy: -38.456
Dist. restrs. and SS energy: 1.498 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 137
Temperature: 1.250000
Total energy: -513.907577 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.907577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.015046 (E_RNA)
where:
Base-Base interactions energy: -369.043
where: short stacking energy: -142.468
Base-Backbone interact. energy: -0.001
local terms energy: -144.971839
where:
bonds (distance) C4'-P energy: -28.259
bonds (distance) P-C4' energy: -24.256
flat angles C4'-P-C4' energy: -26.582
flat angles P-C4'-P energy: -21.119
tors. eta vs tors. theta energy: -44.756
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: 9, replica: 4
=====================================
Write number: 137
Temperature: 1.300000
Total energy: -496.678296 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -496.678296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -497.130018 (E_RNA)
where:
Base-Base interactions energy: -350.898
where: short stacking energy: -130.636
Base-Backbone interact. energy: -0.001
local terms energy: -146.230338
where:
bonds (distance) C4'-P energy: -23.453
bonds (distance) P-C4' energy: -30.716
flat angles C4'-P-C4' energy: -27.019
flat angles P-C4'-P energy: -20.735
tors. eta vs tors. theta energy: -44.308
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: 10, replica: 5
=====================================
Write number: 137
Temperature: 1.350000
Total energy: -419.762685 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -419.762685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -420.886152 (E_RNA)
where:
Base-Base interactions energy: -303.496
where: short stacking energy: -109.555
Base-Backbone interact. energy: -0.305
local terms energy: -117.084689
where:
bonds (distance) C4'-P energy: -21.988
bonds (distance) P-C4' energy: -24.582
flat angles C4'-P-C4' energy: -17.788
flat angles P-C4'-P energy: -22.785
tors. eta vs tors. theta energy: -29.942
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: 1, replica: 9
=====================================
Write number: 138
Temperature: 0.900000
Total energy: -559.413795 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.413795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.906698 (E_RNA)
where:
Base-Base interactions energy: -394.168
where: short stacking energy: -154.697
Base-Backbone interact. energy: -0.002
local terms energy: -165.991151
where:
bonds (distance) C4'-P energy: -28.321
bonds (distance) P-C4' energy: -29.738
flat angles C4'-P-C4' energy: -34.608
flat angles P-C4'-P energy: -27.984
tors. eta vs tors. theta energy: -45.340
Dist. restrs. and SS energy: 0.493 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.254 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 138
Temperature: 0.950000
Total energy: -559.677519 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.677519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.803515 (E_RNA)
where:
Base-Base interactions energy: -393.169
where: short stacking energy: -161.474
Base-Backbone interact. energy: -0.004
local terms energy: -166.630941
where:
bonds (distance) C4'-P energy: -30.870
bonds (distance) P-C4' energy: -30.795
flat angles C4'-P-C4' energy: -32.556
flat angles P-C4'-P energy: -22.254
tors. eta vs tors. theta energy: -50.155
Dist. restrs. and SS energy: 0.126 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 138
Temperature: 1.000000
Total energy: -554.857356 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.857356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.150160 (E_RNA)
where:
Base-Base interactions energy: -390.597
where: short stacking energy: -159.241
Base-Backbone interact. energy: -0.159
local terms energy: -164.393477
where:
bonds (distance) C4'-P energy: -26.368
bonds (distance) P-C4' energy: -29.470
flat angles C4'-P-C4' energy: -34.024
flat angles P-C4'-P energy: -23.788
tors. eta vs tors. theta energy: -50.744
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: 138
Temperature: 1.050000
Total energy: -541.943855 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.943855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.552433 (E_RNA)
where:
Base-Base interactions energy: -384.371
where: short stacking energy: -155.996
Base-Backbone interact. energy: -0.027
local terms energy: -158.154060
where:
bonds (distance) C4'-P energy: -29.147
bonds (distance) P-C4' energy: -26.305
flat angles C4'-P-C4' energy: -29.241
flat angles P-C4'-P energy: -22.877
tors. eta vs tors. theta energy: -50.583
Dist. restrs. and SS energy: 0.609 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 138
Temperature: 1.100000
Total energy: -540.617972 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.617972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.971682 (E_RNA)
where:
Base-Base interactions energy: -389.524
where: short stacking energy: -156.259
Base-Backbone interact. energy: -0.001
local terms energy: -151.446441
where:
bonds (distance) C4'-P energy: -27.058
bonds (distance) P-C4' energy: -20.830
flat angles C4'-P-C4' energy: -30.787
flat angles P-C4'-P energy: -23.994
tors. eta vs tors. theta energy: -48.776
Dist. restrs. and SS energy: 0.354 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 138
Temperature: 1.150000
Total energy: -515.958515 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.958515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.596908 (E_RNA)
where:
Base-Base interactions energy: -365.214
where: short stacking energy: -145.751
Base-Backbone interact. energy: -0.296
local terms energy: -151.087551
where:
bonds (distance) C4'-P energy: -24.022
bonds (distance) P-C4' energy: -27.817
flat angles C4'-P-C4' energy: -29.258
flat angles P-C4'-P energy: -22.172
tors. eta vs tors. theta energy: -47.818
Dist. restrs. and SS energy: 0.638 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 138
Temperature: 1.200000
Total energy: -511.389761 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.389761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.811106 (E_RNA)
where:
Base-Base interactions energy: -371.462
where: short stacking energy: -140.839
Base-Backbone interact. energy: -0.238
local terms energy: -140.110885
where:
bonds (distance) C4'-P energy: -17.448
bonds (distance) P-C4' energy: -25.011
flat angles C4'-P-C4' energy: -29.205
flat angles P-C4'-P energy: -24.114
tors. eta vs tors. theta energy: -44.333
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: 8
=====================================
Write number: 138
Temperature: 1.250000
Total energy: -473.794297 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -473.794297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -474.558569 (E_RNA)
where:
Base-Base interactions energy: -338.576
where: short stacking energy: -118.399
Base-Backbone interact. energy: -0.254
local terms energy: -135.728484
where:
bonds (distance) C4'-P energy: -21.817
bonds (distance) P-C4' energy: -26.793
flat angles C4'-P-C4' energy: -31.768
flat angles P-C4'-P energy: -21.078
tors. eta vs tors. theta energy: -34.272
Dist. restrs. and SS energy: 0.764 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 138
Temperature: 1.300000
Total energy: -498.596039 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -498.596039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.015939 (E_RNA)
where:
Base-Base interactions energy: -349.280
where: short stacking energy: -133.415
Base-Backbone interact. energy: -0.002
local terms energy: -149.991625
where:
bonds (distance) C4'-P energy: -28.419
bonds (distance) P-C4' energy: -29.835
flat angles C4'-P-C4' energy: -28.893
flat angles P-C4'-P energy: -18.644
tors. eta vs tors. theta energy: -44.201
Dist. restrs. and SS energy: 0.420 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.258 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 138
Temperature: 1.350000
Total energy: -442.411813 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -442.411813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -443.379715 (E_RNA)
where:
Base-Base interactions energy: -320.940
where: short stacking energy: -113.053
Base-Backbone interact. energy: -0.130
local terms energy: -122.309719
where:
bonds (distance) C4'-P energy: -21.614
bonds (distance) P-C4' energy: -29.570
flat angles C4'-P-C4' energy: -22.338
flat angles P-C4'-P energy: -17.664
tors. eta vs tors. theta energy: -31.124
Dist. restrs. and SS energy: 0.968 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 139
Temperature: 0.900000
Total energy: -563.415248 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.415248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.673643 (E_RNA)
where:
Base-Base interactions energy: -406.096
where: short stacking energy: -163.863
Base-Backbone interact. energy: -0.001
local terms energy: -157.576517
where:
bonds (distance) C4'-P energy: -25.176
bonds (distance) P-C4' energy: -28.001
flat angles C4'-P-C4' energy: -34.661
flat angles P-C4'-P energy: -22.154
tors. eta vs tors. theta energy: -47.585
Dist. restrs. and SS energy: 0.258 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 139
Temperature: 0.950000
Total energy: -550.484139 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.484139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.522005 (E_RNA)
where:
Base-Base interactions energy: -391.863
where: short stacking energy: -154.683
Base-Backbone interact. energy: -0.001
local terms energy: -158.658606
where:
bonds (distance) C4'-P energy: -24.684
bonds (distance) P-C4' energy: -32.571
flat angles C4'-P-C4' energy: -31.971
flat angles P-C4'-P energy: -21.537
tors. eta vs tors. theta energy: -47.895
Dist. restrs. and SS energy: 0.038 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 139
Temperature: 1.000000
Total energy: -545.919944 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.919944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.147424 (E_RNA)
where:
Base-Base interactions energy: -396.212
where: short stacking energy: -152.867
Base-Backbone interact. energy: -0.002
local terms energy: -149.933333
where:
bonds (distance) C4'-P energy: -28.201
bonds (distance) P-C4' energy: -22.224
flat angles C4'-P-C4' energy: -30.064
flat angles P-C4'-P energy: -23.144
tors. eta vs tors. theta energy: -46.300
Dist. restrs. and SS energy: 0.227 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 139
Temperature: 1.050000
Total energy: -526.752110 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.752110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.184790 (E_RNA)
where:
Base-Base interactions energy: -378.885
where: short stacking energy: -144.003
Base-Backbone interact. energy: -0.280
local terms energy: -148.019672
where:
bonds (distance) C4'-P energy: -26.554
bonds (distance) P-C4' energy: -19.288
flat angles C4'-P-C4' energy: -32.330
flat angles P-C4'-P energy: -23.814
tors. eta vs tors. theta energy: -46.034
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: 10
=====================================
Write number: 139
Temperature: 1.100000
Total energy: -536.867560 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.867560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.974394 (E_RNA)
where:
Base-Base interactions energy: -378.064
where: short stacking energy: -148.687
Base-Backbone interact. energy: -0.280
local terms energy: -158.631136
where:
bonds (distance) C4'-P energy: -27.529
bonds (distance) P-C4' energy: -31.692
flat angles C4'-P-C4' energy: -31.106
flat angles P-C4'-P energy: -20.188
tors. eta vs tors. theta energy: -48.116
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: 6, replica: 2
=====================================
Write number: 139
Temperature: 1.150000
Total energy: -521.759902 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.759902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.982645 (E_RNA)
where:
Base-Base interactions energy: -375.585
where: short stacking energy: -145.266
Base-Backbone interact. energy: -0.003
local terms energy: -146.394944
where:
bonds (distance) C4'-P energy: -19.863
bonds (distance) P-C4' energy: -28.003
flat angles C4'-P-C4' energy: -28.265
flat angles P-C4'-P energy: -22.608
tors. eta vs tors. theta energy: -47.656
Dist. restrs. and SS energy: 0.223 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 139
Temperature: 1.200000
Total energy: -499.241569 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.241569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.848169 (E_RNA)
where:
Base-Base interactions energy: -356.367
where: short stacking energy: -140.168
Base-Backbone interact. energy: -0.086
local terms energy: -143.395083
where:
bonds (distance) C4'-P energy: -23.498
bonds (distance) P-C4' energy: -26.641
flat angles C4'-P-C4' energy: -25.881
flat angles P-C4'-P energy: -24.809
tors. eta vs tors. theta energy: -42.565
Dist. restrs. and SS energy: 0.607 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 139
Temperature: 1.250000
Total energy: -518.095628 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.095628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.245475 (E_RNA)
where:
Base-Base interactions energy: -375.130
where: short stacking energy: -148.037
Base-Backbone interact. energy: -0.001
local terms energy: -143.738447
where:
bonds (distance) C4'-P energy: -23.720
bonds (distance) P-C4' energy: -23.605
flat angles C4'-P-C4' energy: -29.483
flat angles P-C4'-P energy: -20.753
tors. eta vs tors. theta energy: -46.179
Dist. restrs. and SS energy: 0.150 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.624 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 139
Temperature: 1.300000
Total energy: -471.445895 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -471.445895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -472.913869 (E_RNA)
where:
Base-Base interactions energy: -340.784
where: short stacking energy: -131.866
Base-Backbone interact. energy: -0.027
local terms energy: -132.102948
where:
bonds (distance) C4'-P energy: -17.650
bonds (distance) P-C4' energy: -33.294
flat angles C4'-P-C4' energy: -26.545
flat angles P-C4'-P energy: -19.272
tors. eta vs tors. theta energy: -35.342
Dist. restrs. and SS energy: 1.468 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 139
Temperature: 1.350000
Total energy: -449.162131 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -449.162131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -449.698566 (E_RNA)
where:
Base-Base interactions energy: -327.198
where: short stacking energy: -111.702
Base-Backbone interact. energy: -0.367
local terms energy: -122.133866
where:
bonds (distance) C4'-P energy: -20.944
bonds (distance) P-C4' energy: -19.373
flat angles C4'-P-C4' energy: -26.204
flat angles P-C4'-P energy: -19.831
tors. eta vs tors. theta energy: -35.782
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: 1, replica: 6
=====================================
Write number: 140
Temperature: 0.900000
Total energy: -565.011269 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.011269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.095946 (E_RNA)
where:
Base-Base interactions energy: -401.825
where: short stacking energy: -155.067
Base-Backbone interact. energy: -0.002
local terms energy: -163.268982
where:
bonds (distance) C4'-P energy: -29.471
bonds (distance) P-C4' energy: -29.780
flat angles C4'-P-C4' energy: -33.810
flat angles P-C4'-P energy: -21.955
tors. eta vs tors. theta energy: -48.253
Dist. restrs. and SS energy: 0.085 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 140
Temperature: 0.950000
Total energy: -555.555475 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.555475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.765162 (E_RNA)
where:
Base-Base interactions energy: -391.236
where: short stacking energy: -156.979
Base-Backbone interact. energy: -0.149
local terms energy: -164.380410
where:
bonds (distance) C4'-P energy: -29.580
bonds (distance) P-C4' energy: -31.278
flat angles C4'-P-C4' energy: -30.942
flat angles P-C4'-P energy: -24.632
tors. eta vs tors. theta energy: -47.949
Dist. restrs. and SS energy: 0.210 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 140
Temperature: 1.000000
Total energy: -543.887471 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.887471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.134552 (E_RNA)
where:
Base-Base interactions energy: -386.428
where: short stacking energy: -153.486
Base-Backbone interact. energy: -0.033
local terms energy: -157.674032
where:
bonds (distance) C4'-P energy: -31.103
bonds (distance) P-C4' energy: -24.493
flat angles C4'-P-C4' energy: -32.688
flat angles P-C4'-P energy: -21.814
tors. eta vs tors. theta energy: -47.576
Dist. restrs. and SS energy: 0.247 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 140
Temperature: 1.050000
Total energy: -540.674249 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.674249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.778220 (E_RNA)
where:
Base-Base interactions energy: -382.040
where: short stacking energy: -148.329
Base-Backbone interact. energy: -0.294
local terms energy: -158.443355
where:
bonds (distance) C4'-P energy: -25.939
bonds (distance) P-C4' energy: -27.068
flat angles C4'-P-C4' energy: -33.305
flat angles P-C4'-P energy: -26.223
tors. eta vs tors. theta energy: -45.908
Dist. restrs. and SS energy: 0.104 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 140
Temperature: 1.100000
Total energy: -524.314521 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.314521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.712651 (E_RNA)
where:
Base-Base interactions energy: -386.915
where: short stacking energy: -156.281
Base-Backbone interact. energy: -0.001
local terms energy: -137.796313
where:
bonds (distance) C4'-P energy: -21.781
bonds (distance) P-C4' energy: -19.272
flat angles C4'-P-C4' energy: -30.937
flat angles P-C4'-P energy: -21.838
tors. eta vs tors. theta energy: -43.968
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: 10
=====================================
Write number: 140
Temperature: 1.150000
Total energy: -518.032987 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.032987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.319000 (E_RNA)
where:
Base-Base interactions energy: -379.622
where: short stacking energy: -148.493
Base-Backbone interact. energy: -0.092
local terms energy: -138.605882
where:
bonds (distance) C4'-P energy: -24.318
bonds (distance) P-C4' energy: -15.604
flat angles C4'-P-C4' energy: -32.133
flat angles P-C4'-P energy: -22.113
tors. eta vs tors. theta energy: -44.438
Dist. restrs. and SS energy: 0.286 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 140
Temperature: 1.200000
Total energy: -514.257104 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.257104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.572463 (E_RNA)
where:
Base-Base interactions energy: -370.671
where: short stacking energy: -147.204
Base-Backbone interact. energy: -0.105
local terms energy: -143.796638
where:
bonds (distance) C4'-P energy: -21.565
bonds (distance) P-C4' energy: -25.239
flat angles C4'-P-C4' energy: -29.807
flat angles P-C4'-P energy: -21.905
tors. eta vs tors. theta energy: -45.281
Dist. restrs. and SS energy: 0.315 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 140
Temperature: 1.250000
Total energy: -488.975006 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -488.975006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -489.263011 (E_RNA)
where:
Base-Base interactions energy: -354.654
where: short stacking energy: -128.309
Base-Backbone interact. energy: -0.299
local terms energy: -134.309876
where:
bonds (distance) C4'-P energy: -23.460
bonds (distance) P-C4' energy: -19.667
flat angles C4'-P-C4' energy: -30.389
flat angles P-C4'-P energy: -18.864
tors. eta vs tors. theta energy: -41.929
Dist. restrs. and SS energy: 0.288 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 140
Temperature: 1.300000
Total energy: -436.971635 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -436.971635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -439.227661 (E_RNA)
where:
Base-Base interactions energy: -319.667
where: short stacking energy: -116.651
Base-Backbone interact. energy: -1.980
local terms energy: -117.581573
where:
bonds (distance) C4'-P energy: -11.681
bonds (distance) P-C4' energy: -27.167
flat angles C4'-P-C4' energy: -29.109
flat angles P-C4'-P energy: -16.611
tors. eta vs tors. theta energy: -33.014
Dist. restrs. and SS energy: 2.256 (S_DIST_RNA)
chem. 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: -452.727935 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -452.727935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -452.960877 (E_RNA)
where:
Base-Base interactions energy: -325.781
where: short stacking energy: -113.182
Base-Backbone interact. energy: -0.049
local terms energy: -130.502084
where:
bonds (distance) C4'-P energy: -24.584
bonds (distance) P-C4' energy: -26.243
flat angles C4'-P-C4' energy: -24.278
flat angles P-C4'-P energy: -20.881
tors. eta vs tors. theta energy: -34.516
Dist. restrs. and SS energy: 0.233 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.371 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 141
Temperature: 0.900000
Total energy: -550.916154 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.916154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.035894 (E_RNA)
where:
Base-Base interactions energy: -391.009
where: short stacking energy: -150.871
Base-Backbone interact. energy: -0.003
local terms energy: -160.899909
where:
bonds (distance) C4'-P energy: -26.751
bonds (distance) P-C4' energy: -31.779
flat angles C4'-P-C4' energy: -31.213
flat angles P-C4'-P energy: -24.032
tors. eta vs tors. theta energy: -47.125
Dist. restrs. and SS energy: 0.120 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.876 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 141
Temperature: 0.950000
Total energy: -551.541088 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.541088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.951584 (E_RNA)
where:
Base-Base interactions energy: -384.731
where: short stacking energy: -154.552
Base-Backbone interact. energy: -0.000
local terms energy: -167.220039
where:
bonds (distance) C4'-P energy: -27.207
bonds (distance) P-C4' energy: -32.239
flat angles C4'-P-C4' energy: -34.288
flat angles P-C4'-P energy: -22.297
tors. eta vs tors. theta energy: -51.188
Dist. restrs. and SS energy: 0.410 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 141
Temperature: 1.000000
Total energy: -553.285911 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.285911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.385883 (E_RNA)
where:
Base-Base interactions energy: -392.137
where: short stacking energy: -153.335
Base-Backbone interact. energy: -0.002
local terms energy: -161.246542
where:
bonds (distance) C4'-P energy: -24.923
bonds (distance) P-C4' energy: -29.713
flat angles C4'-P-C4' energy: -33.966
flat angles P-C4'-P energy: -24.081
tors. eta vs tors. theta energy: -48.564
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: 2
=====================================
Write number: 141
Temperature: 1.050000
Total energy: -523.495359 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.495359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.752084 (E_RNA)
where:
Base-Base interactions energy: -368.472
where: short stacking energy: -141.846
Base-Backbone interact. energy: -0.091
local terms energy: -155.188725
where:
bonds (distance) C4'-P energy: -23.438
bonds (distance) P-C4' energy: -32.076
flat angles C4'-P-C4' energy: -30.364
flat angles P-C4'-P energy: -25.238
tors. eta vs tors. theta energy: -44.073
Dist. restrs. and SS energy: 0.257 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 141
Temperature: 1.100000
Total energy: -523.319808 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.319808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.025313 (E_RNA)
where:
Base-Base interactions energy: -379.000
where: short stacking energy: -146.243
Base-Backbone interact. energy: -0.240
local terms energy: -144.785436
where:
bonds (distance) C4'-P energy: -19.334
bonds (distance) P-C4' energy: -22.309
flat angles C4'-P-C4' energy: -30.404
flat angles P-C4'-P energy: -25.955
tors. eta vs tors. theta energy: -46.784
Dist. restrs. and SS energy: 0.706 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 141
Temperature: 1.150000
Total energy: -523.735007 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.735007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.221322 (E_RNA)
where:
Base-Base interactions energy: -379.258
where: short stacking energy: -147.610
Base-Backbone interact. energy: -0.752
local terms energy: -144.211264
where:
bonds (distance) C4'-P energy: -19.523
bonds (distance) P-C4' energy: -25.866
flat angles C4'-P-C4' energy: -28.647
flat angles P-C4'-P energy: -22.438
tors. eta vs tors. theta energy: -47.736
Dist. restrs. and SS energy: 0.486 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 141
Temperature: 1.200000
Total energy: -505.220017 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.220017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.490200 (E_RNA)
where:
Base-Base interactions energy: -367.282
where: short stacking energy: -138.970
Base-Backbone interact. energy: -0.113
local terms energy: -138.095256
where:
bonds (distance) C4'-P energy: -27.014
bonds (distance) P-C4' energy: -20.854
flat angles C4'-P-C4' energy: -29.867
flat angles P-C4'-P energy: -16.754
tors. eta vs tors. theta energy: -43.605
Dist. restrs. and SS energy: 0.270 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 141
Temperature: 1.250000
Total energy: -476.047738 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -476.047738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -481.500424 (E_RNA)
where:
Base-Base interactions energy: -344.096
where: short stacking energy: -125.668
Base-Backbone interact. energy: -1.012
local terms energy: -136.392303
where:
bonds (distance) C4'-P energy: -22.470
bonds (distance) P-C4' energy: -29.436
flat angles C4'-P-C4' energy: -27.806
flat angles P-C4'-P energy: -21.773
tors. eta vs tors. theta energy: -34.907
Dist. restrs. and SS energy: 5.453 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 141
Temperature: 1.300000
Total energy: -480.025054 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -480.025054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -480.497954 (E_RNA)
where:
Base-Base interactions energy: -352.807
where: short stacking energy: -133.971
Base-Backbone interact. energy: -0.028
local terms energy: -127.662827
where:
bonds (distance) C4'-P energy: -23.824
bonds (distance) P-C4' energy: -25.312
flat angles C4'-P-C4' energy: -16.691
flat angles P-C4'-P energy: -20.004
tors. eta vs tors. theta energy: -41.832
Dist. restrs. and SS energy: 0.473 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 141
Temperature: 1.350000
Total energy: -439.416214 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -439.416214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -440.102142 (E_RNA)
where:
Base-Base interactions energy: -333.373
where: short stacking energy: -124.063
Base-Backbone interact. energy: 0.709
local terms energy: -111.170299
where:
bonds (distance) C4'-P energy: -14.620
bonds (distance) P-C4' energy: -25.791
flat angles C4'-P-C4' energy: -18.851
flat angles P-C4'-P energy: -17.971
tors. eta vs tors. theta energy: -33.938
Dist. restrs. and SS energy: 0.686 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.732 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 142
Temperature: 0.900000
Total energy: -552.000928 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.000928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.133980 (E_RNA)
where:
Base-Base interactions energy: -397.643
where: short stacking energy: -162.448
Base-Backbone interact. energy: -0.001
local terms energy: -154.489311
where:
bonds (distance) C4'-P energy: -21.689
bonds (distance) P-C4' energy: -29.926
flat angles C4'-P-C4' energy: -32.651
flat angles P-C4'-P energy: -20.763
tors. eta vs tors. theta energy: -49.460
Dist. restrs. and SS energy: 0.133 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 142
Temperature: 0.950000
Total energy: -551.012390 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.012390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.183039 (E_RNA)
where:
Base-Base interactions energy: -392.237
where: short stacking energy: -155.015
Base-Backbone interact. energy: -0.075
local terms energy: -158.871201
where:
bonds (distance) C4'-P energy: -27.689
bonds (distance) P-C4' energy: -30.490
flat angles C4'-P-C4' energy: -31.684
flat angles P-C4'-P energy: -23.774
tors. eta vs tors. theta energy: -45.235
Dist. restrs. and SS energy: 0.171 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 142
Temperature: 1.000000
Total energy: -530.241451 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.241451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.313959 (E_RNA)
where:
Base-Base interactions energy: -383.643
where: short stacking energy: -147.745
Base-Backbone interact. energy: 1.379
local terms energy: -148.050251
where:
bonds (distance) C4'-P energy: -22.811
bonds (distance) P-C4' energy: -21.723
flat angles C4'-P-C4' energy: -33.515
flat angles P-C4'-P energy: -24.152
tors. eta vs tors. theta energy: -45.850
Dist. restrs. and SS energy: 0.073 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 142
Temperature: 1.050000
Total energy: -547.318018 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.318018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.553385 (E_RNA)
where:
Base-Base interactions energy: -386.644
where: short stacking energy: -150.466
Base-Backbone interact. energy: -0.453
local terms energy: -160.456018
where:
bonds (distance) C4'-P energy: -28.470
bonds (distance) P-C4' energy: -30.252
flat angles C4'-P-C4' energy: -28.924
flat angles P-C4'-P energy: -24.089
tors. eta vs tors. theta energy: -48.721
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: 7
=====================================
Write number: 142
Temperature: 1.100000
Total energy: -539.140920 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.140920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.386978 (E_RNA)
where:
Base-Base interactions energy: -385.473
where: short stacking energy: -156.409
Base-Backbone interact. energy: -0.041
local terms energy: -153.872768
where:
bonds (distance) C4'-P energy: -28.184
bonds (distance) P-C4' energy: -16.679
flat angles C4'-P-C4' energy: -35.652
flat angles P-C4'-P energy: -24.700
tors. eta vs tors. theta energy: -48.657
Dist. restrs. and SS energy: 0.246 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 142
Temperature: 1.150000
Total energy: -514.837088 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.837088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.164275 (E_RNA)
where:
Base-Base interactions energy: -369.084
where: short stacking energy: -142.562
Base-Backbone interact. energy: -0.198
local terms energy: -147.077244
where:
bonds (distance) C4'-P energy: -22.593
bonds (distance) P-C4' energy: -26.170
flat angles C4'-P-C4' energy: -26.895
flat angles P-C4'-P energy: -24.474
tors. eta vs tors. theta energy: -46.946
Dist. restrs. and SS energy: 0.327 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.195 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 142
Temperature: 1.200000
Total energy: -470.013700 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -470.013700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -472.267937 (E_RNA)
where:
Base-Base interactions energy: -339.916
where: short stacking energy: -127.539
Base-Backbone interact. energy: -0.433
local terms energy: -131.919817
where:
bonds (distance) C4'-P energy: -22.330
bonds (distance) P-C4' energy: -18.574
flat angles C4'-P-C4' energy: -31.336
flat angles P-C4'-P energy: -21.450
tors. eta vs tors. theta energy: -38.230
Dist. restrs. and SS energy: 2.254 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 142
Temperature: 1.250000
Total energy: -495.852704 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -495.852704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -496.135619 (E_RNA)
where:
Base-Base interactions energy: -356.575
where: short stacking energy: -136.054
Base-Backbone interact. energy: -0.102
local terms energy: -139.459154
where:
bonds (distance) C4'-P energy: -26.353
bonds (distance) P-C4' energy: -18.228
flat angles C4'-P-C4' energy: -30.617
flat angles P-C4'-P energy: -23.239
tors. eta vs tors. theta energy: -41.022
Dist. restrs. and SS energy: 0.283 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 142
Temperature: 1.300000
Total energy: -495.735390 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -495.735390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -495.811186 (E_RNA)
where:
Base-Base interactions energy: -368.346
where: short stacking energy: -141.002
Base-Backbone interact. energy: -0.304
local terms energy: -127.161413
where:
bonds (distance) C4'-P energy: -17.808
bonds (distance) P-C4' energy: -19.831
flat angles C4'-P-C4' energy: -29.808
flat angles P-C4'-P energy: -18.055
tors. eta vs tors. theta energy: -41.659
Dist. restrs. and SS energy: 0.076 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 142
Temperature: 1.350000
Total energy: -440.647156 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -440.647156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -441.109409 (E_RNA)
where:
Base-Base interactions energy: -335.545
where: short stacking energy: -123.412
Base-Backbone interact. energy: 3.378
local terms energy: -108.942825
where:
bonds (distance) C4'-P energy: -20.683
bonds (distance) P-C4' energy: -13.524
flat angles C4'-P-C4' energy: -23.110
flat angles P-C4'-P energy: -19.232
tors. eta vs tors. theta energy: -32.394
Dist. restrs. and SS energy: 0.462 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 143
Temperature: 0.900000
Total energy: -563.028372 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.028372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.062339 (E_RNA)
where:
Base-Base interactions energy: -399.556
where: short stacking energy: -154.450
Base-Backbone interact. energy: 0.538
local terms energy: -165.167666
where:
bonds (distance) C4'-P energy: -26.384
bonds (distance) P-C4' energy: -28.862
flat angles C4'-P-C4' energy: -32.806
flat angles P-C4'-P energy: -24.991
tors. eta vs tors. theta energy: -52.124
Dist. restrs. and SS energy: 0.034 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.123 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 143
Temperature: 0.950000
Total energy: -549.068393 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.068393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.205758 (E_RNA)
where:
Base-Base interactions energy: -386.975
where: short stacking energy: -151.170
Base-Backbone interact. energy: -0.175
local terms energy: -162.056535
where:
bonds (distance) C4'-P energy: -29.605
bonds (distance) P-C4' energy: -32.529
flat angles C4'-P-C4' energy: -32.600
flat angles P-C4'-P energy: -22.623
tors. eta vs tors. theta energy: -44.700
Dist. restrs. and SS energy: 0.137 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 143
Temperature: 1.000000
Total energy: -532.400357 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.400357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.564137 (E_RNA)
where:
Base-Base interactions energy: -392.138
where: short stacking energy: -155.187
Base-Backbone interact. energy: -0.009
local terms energy: -140.417214
where:
bonds (distance) C4'-P energy: -21.192
bonds (distance) P-C4' energy: -21.362
flat angles C4'-P-C4' energy: -28.279
flat angles P-C4'-P energy: -22.983
tors. eta vs tors. theta energy: -46.601
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: 4, replica: 1
=====================================
Write number: 143
Temperature: 1.050000
Total energy: -549.149576 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.149576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.506921 (E_RNA)
where:
Base-Base interactions energy: -391.427
where: short stacking energy: -157.095
Base-Backbone interact. energy: -0.002
local terms energy: -158.078072
where:
bonds (distance) C4'-P energy: -28.953
bonds (distance) P-C4' energy: -28.084
flat angles C4'-P-C4' energy: -33.755
flat angles P-C4'-P energy: -19.733
tors. eta vs tors. theta energy: -47.553
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: 143
Temperature: 1.100000
Total energy: -526.423741 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.423741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.665808 (E_RNA)
where:
Base-Base interactions energy: -376.841
where: short stacking energy: -151.384
Base-Backbone interact. energy: -0.431
local terms energy: -149.393995
where:
bonds (distance) C4'-P energy: -24.582
bonds (distance) P-C4' energy: -21.955
flat angles C4'-P-C4' energy: -34.600
flat angles P-C4'-P energy: -19.849
tors. eta vs tors. theta energy: -48.408
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: 6, replica: 5
=====================================
Write number: 143
Temperature: 1.150000
Total energy: -472.881243 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -472.881243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -473.862812 (E_RNA)
where:
Base-Base interactions energy: -339.828
where: short stacking energy: -125.932
Base-Backbone interact. energy: -0.449
local terms energy: -133.586163
where:
bonds (distance) C4'-P energy: -26.842
bonds (distance) P-C4' energy: -22.004
flat angles C4'-P-C4' energy: -28.852
flat angles P-C4'-P energy: -19.873
tors. eta vs tors. theta energy: -36.015
Dist. restrs. and SS energy: 0.982 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 143
Temperature: 1.200000
Total energy: -505.218505 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.218505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.517759 (E_RNA)
where:
Base-Base interactions energy: -370.630
where: short stacking energy: -137.282
Base-Backbone interact. energy: -0.185
local terms energy: -134.703273
where:
bonds (distance) C4'-P energy: -23.901
bonds (distance) P-C4' energy: -21.179
flat angles C4'-P-C4' energy: -30.063
flat angles P-C4'-P energy: -14.459
tors. eta vs tors. theta energy: -45.102
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: 3
=====================================
Write number: 143
Temperature: 1.250000
Total energy: -521.022903 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.022903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.048375 (E_RNA)
where:
Base-Base interactions energy: -382.385
where: short stacking energy: -142.457
Base-Backbone interact. energy: -0.006
local terms energy: -138.657905
where:
bonds (distance) C4'-P energy: -24.563
bonds (distance) P-C4' energy: -22.339
flat angles C4'-P-C4' energy: -31.121
flat angles P-C4'-P energy: -21.790
tors. eta vs tors. theta energy: -38.845
Dist. restrs. and SS energy: 0.025 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 143
Temperature: 1.300000
Total energy: -498.730589 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -498.730589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.177556 (E_RNA)
where:
Base-Base interactions energy: -360.355
where: short stacking energy: -144.059
Base-Backbone interact. energy: -0.575
local terms energy: -138.246988
where:
bonds (distance) C4'-P energy: -25.390
bonds (distance) P-C4' energy: -22.739
flat angles C4'-P-C4' energy: -25.928
flat angles P-C4'-P energy: -20.990
tors. eta vs tors. theta energy: -43.201
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: 10, replica: 8
=====================================
Write number: 143
Temperature: 1.350000
Total energy: -447.175990 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -447.175990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -447.829846 (E_RNA)
where:
Base-Base interactions energy: -337.863
where: short stacking energy: -127.835
Base-Backbone interact. energy: -0.434
local terms energy: -109.532438
where:
bonds (distance) C4'-P energy: -22.224
bonds (distance) P-C4' energy: -15.063
flat angles C4'-P-C4' energy: -21.138
flat angles P-C4'-P energy: -19.743
tors. eta vs tors. theta energy: -31.365
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: 1, replica: 6
=====================================
Write number: 144
Temperature: 0.900000
Total energy: -559.223779 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.223779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.490942 (E_RNA)
where:
Base-Base interactions energy: -399.759
where: short stacking energy: -157.226
Base-Backbone interact. energy: -0.000
local terms energy: -159.731858
where:
bonds (distance) C4'-P energy: -27.762
bonds (distance) P-C4' energy: -25.753
flat angles C4'-P-C4' energy: -35.188
flat angles P-C4'-P energy: -22.065
tors. eta vs tors. theta energy: -48.963
Dist. restrs. and SS energy: 0.267 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 144
Temperature: 0.950000
Total energy: -561.526962 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.526962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.638281 (E_RNA)
where:
Base-Base interactions energy: -391.077
where: short stacking energy: -154.073
Base-Backbone interact. energy: -0.157
local terms energy: -170.404097
where:
bonds (distance) C4'-P energy: -28.142
bonds (distance) P-C4' energy: -32.107
flat angles C4'-P-C4' energy: -36.929
flat angles P-C4'-P energy: -22.556
tors. eta vs tors. theta energy: -50.671
Dist. restrs. and SS energy: 0.111 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 144
Temperature: 1.000000
Total energy: -556.553820 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.553820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.208222 (E_RNA)
where:
Base-Base interactions energy: -394.353
where: short stacking energy: -161.501
Base-Backbone interact. energy: -0.000
local terms energy: -162.854621
where:
bonds (distance) C4'-P energy: -25.766
bonds (distance) P-C4' energy: -26.171
flat angles C4'-P-C4' energy: -34.403
flat angles P-C4'-P energy: -25.658
tors. eta vs tors. theta energy: -50.856
Dist. restrs. and SS energy: 0.654 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 144
Temperature: 1.050000
Total energy: -531.794374 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.794374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.016468 (E_RNA)
where:
Base-Base interactions energy: -383.459
where: short stacking energy: -148.506
Base-Backbone interact. energy: -0.002
local terms energy: -148.554922
where:
bonds (distance) C4'-P energy: -25.878
bonds (distance) P-C4' energy: -25.550
flat angles C4'-P-C4' energy: -29.001
flat angles P-C4'-P energy: -21.913
tors. eta vs tors. theta energy: -46.213
Dist. restrs. and SS energy: 0.222 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 144
Temperature: 1.100000
Total energy: -486.173353 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -486.173353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -486.339825 (E_RNA)
where:
Base-Base interactions energy: -346.778
where: short stacking energy: -120.531
Base-Backbone interact. energy: 3.270
local terms energy: -142.831769
where:
bonds (distance) C4'-P energy: -28.321
bonds (distance) P-C4' energy: -24.537
flat angles C4'-P-C4' energy: -34.580
flat angles P-C4'-P energy: -23.340
tors. eta vs tors. theta energy: -32.053
Dist. restrs. and SS energy: 0.166 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 144
Temperature: 1.150000
Total energy: -515.279125 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.279125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.654960 (E_RNA)
where:
Base-Base interactions energy: -370.602
where: short stacking energy: -143.034
Base-Backbone interact. energy: -0.001
local terms energy: -145.051080
where:
bonds (distance) C4'-P energy: -17.614
bonds (distance) P-C4' energy: -30.844
flat angles C4'-P-C4' energy: -29.986
flat angles P-C4'-P energy: -22.060
tors. eta vs tors. theta energy: -44.546
Dist. restrs. and SS energy: 0.376 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 144
Temperature: 1.200000
Total energy: -496.274194 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -496.274194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -496.553920 (E_RNA)
where:
Base-Base interactions energy: -373.936
where: short stacking energy: -141.271
Base-Backbone interact. energy: -0.392
local terms energy: -123.214989
where:
bonds (distance) C4'-P energy: -14.534
bonds (distance) P-C4' energy: -19.050
flat angles C4'-P-C4' energy: -26.438
flat angles P-C4'-P energy: -22.068
tors. eta vs tors. theta energy: -41.124
Dist. restrs. and SS energy: 0.280 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.989 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 144
Temperature: 1.250000
Total energy: -501.107151 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.107151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.937750 (E_RNA)
where:
Base-Base interactions energy: -361.272
where: short stacking energy: -139.312
Base-Backbone interact. energy: -0.314
local terms energy: -140.352314
where:
bonds (distance) C4'-P energy: -20.243
bonds (distance) P-C4' energy: -26.985
flat angles C4'-P-C4' energy: -27.966
flat angles P-C4'-P energy: -23.562
tors. eta vs tors. theta energy: -41.597
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: 10
=====================================
Write number: 144
Temperature: 1.300000
Total energy: -493.501188 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -493.501188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -494.112151 (E_RNA)
where:
Base-Base interactions energy: -360.500
where: short stacking energy: -139.469
Base-Backbone interact. energy: -0.014
local terms energy: -133.598207
where:
bonds (distance) C4'-P energy: -22.299
bonds (distance) P-C4' energy: -20.072
flat angles C4'-P-C4' energy: -25.245
flat angles P-C4'-P energy: -20.906
tors. eta vs tors. theta energy: -45.076
Dist. restrs. and SS energy: 0.611 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 144
Temperature: 1.350000
Total energy: -445.702839 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -445.702839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -445.992672 (E_RNA)
where:
Base-Base interactions energy: -325.887
where: short stacking energy: -121.964
Base-Backbone interact. energy: -0.326
local terms energy: -119.779875
where:
bonds (distance) C4'-P energy: -20.335
bonds (distance) P-C4' energy: -27.910
flat angles C4'-P-C4' energy: -26.514
flat angles P-C4'-P energy: -8.736
tors. eta vs tors. theta energy: -36.284
Dist. restrs. and SS energy: 0.290 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 145
Temperature: 0.900000
Total energy: -567.207541 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -567.207541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -567.334856 (E_RNA)
where:
Base-Base interactions energy: -402.667
where: short stacking energy: -163.713
Base-Backbone interact. energy: -0.001
local terms energy: -164.666899
where:
bonds (distance) C4'-P energy: -23.523
bonds (distance) P-C4' energy: -29.220
flat angles C4'-P-C4' energy: -34.369
flat angles P-C4'-P energy: -27.278
tors. eta vs tors. theta energy: -50.275
Dist. restrs. and SS energy: 0.127 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 145
Temperature: 0.950000
Total energy: -556.463006 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.463006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.841962 (E_RNA)
where:
Base-Base interactions energy: -390.871
where: short stacking energy: -156.191
Base-Backbone interact. energy: -0.042
local terms energy: -165.928528
where:
bonds (distance) C4'-P energy: -30.015
bonds (distance) P-C4' energy: -26.492
flat angles C4'-P-C4' energy: -34.641
flat angles P-C4'-P energy: -23.509
tors. eta vs tors. theta energy: -51.271
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: 9
=====================================
Write number: 145
Temperature: 1.000000
Total energy: -551.108641 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.108641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.725003 (E_RNA)
where:
Base-Base interactions energy: -389.857
where: short stacking energy: -155.322
Base-Backbone interact. energy: -0.020
local terms energy: -161.847527
where:
bonds (distance) C4'-P energy: -26.541
bonds (distance) P-C4' energy: -27.357
flat angles C4'-P-C4' energy: -34.534
flat angles P-C4'-P energy: -25.643
tors. eta vs tors. theta energy: -47.773
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: 4, replica: 2
=====================================
Write number: 145
Temperature: 1.050000
Total energy: -542.452496 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.452496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.526312 (E_RNA)
where:
Base-Base interactions energy: -386.630
where: short stacking energy: -152.103
Base-Backbone interact. energy: -0.034
local terms energy: -155.861731
where:
bonds (distance) C4'-P energy: -33.194
bonds (distance) P-C4' energy: -22.890
flat angles C4'-P-C4' energy: -33.607
flat angles P-C4'-P energy: -21.187
tors. eta vs tors. theta energy: -44.984
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: 5, replica: 5
=====================================
Write number: 145
Temperature: 1.100000
Total energy: -474.984858 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -474.984858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -475.551666 (E_RNA)
where:
Base-Base interactions energy: -332.566
where: short stacking energy: -114.569
Base-Backbone interact. energy: -0.359
local terms energy: -142.626042
where:
bonds (distance) C4'-P energy: -24.863
bonds (distance) P-C4' energy: -29.722
flat angles C4'-P-C4' energy: -30.612
flat angles P-C4'-P energy: -24.485
tors. eta vs tors. theta energy: -32.944
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: 145
Temperature: 1.150000
Total energy: -523.373257 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.373257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.726554 (E_RNA)
where:
Base-Base interactions energy: -378.040
where: short stacking energy: -148.757
Base-Backbone interact. energy: -0.011
local terms energy: -145.675913
where:
bonds (distance) C4'-P energy: -25.779
bonds (distance) P-C4' energy: -18.522
flat angles C4'-P-C4' energy: -35.073
flat angles P-C4'-P energy: -21.854
tors. eta vs tors. theta energy: -44.448
Dist. restrs. and SS energy: 0.353 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 145
Temperature: 1.200000
Total energy: -496.844321 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -496.844321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -497.448799 (E_RNA)
where:
Base-Base interactions energy: -347.187
where: short stacking energy: -134.079
Base-Backbone interact. energy: -0.233
local terms energy: -150.240562
where:
bonds (distance) C4'-P energy: -28.082
bonds (distance) P-C4' energy: -28.997
flat angles C4'-P-C4' energy: -32.532
flat angles P-C4'-P energy: -17.664
tors. eta vs tors. theta energy: -42.965
Dist. restrs. and SS energy: 0.604 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.211 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 145
Temperature: 1.250000
Total energy: -517.106546 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.106546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.238373 (E_RNA)
where:
Base-Base interactions energy: -371.901
where: short stacking energy: -139.047
Base-Backbone interact. energy: -0.047
local terms energy: -145.290259
where:
bonds (distance) C4'-P energy: -28.528
bonds (distance) P-C4' energy: -20.501
flat angles C4'-P-C4' energy: -29.764
flat angles P-C4'-P energy: -21.020
tors. eta vs tors. theta energy: -45.477
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: 9, replica: 10
=====================================
Write number: 145
Temperature: 1.300000
Total energy: -505.011865 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.011865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.302171 (E_RNA)
where:
Base-Base interactions energy: -373.285
where: short stacking energy: -146.884
Base-Backbone interact. energy: -0.164
local terms energy: -131.853295
where:
bonds (distance) C4'-P energy: -20.442
bonds (distance) P-C4' energy: -19.366
flat angles C4'-P-C4' energy: -27.732
flat angles P-C4'-P energy: -20.114
tors. eta vs tors. theta energy: -44.199
Dist. restrs. and SS energy: 0.290 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 145
Temperature: 1.350000
Total energy: -430.007558 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -430.007558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -430.898401 (E_RNA)
where:
Base-Base interactions energy: -321.216
where: short stacking energy: -120.497
Base-Backbone interact. energy: -0.397
local terms energy: -109.285934
where:
bonds (distance) C4'-P energy: -17.904
bonds (distance) P-C4' energy: -10.683
flat angles C4'-P-C4' energy: -30.207
flat angles P-C4'-P energy: -15.657
tors. eta vs tors. theta energy: -34.834
Dist. restrs. and SS energy: 0.891 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 146
Temperature: 0.900000
Total energy: -564.588823 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -564.588823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -564.718262 (E_RNA)
where:
Base-Base interactions energy: -394.978
where: short stacking energy: -159.642
Base-Backbone interact. energy: -0.191
local terms energy: -169.549797
where:
bonds (distance) C4'-P energy: -24.978
bonds (distance) P-C4' energy: -31.102
flat angles C4'-P-C4' energy: -36.551
flat angles P-C4'-P energy: -26.595
tors. eta vs tors. theta energy: -50.325
Dist. restrs. and SS energy: 0.129 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 146
Temperature: 0.950000
Total energy: -546.611340 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.611340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.933343 (E_RNA)
where:
Base-Base interactions energy: -388.272
where: short stacking energy: -149.704
Base-Backbone interact. energy: -0.317
local terms energy: -158.343559
where:
bonds (distance) C4'-P energy: -26.555
bonds (distance) P-C4' energy: -30.284
flat angles C4'-P-C4' energy: -31.155
flat angles P-C4'-P energy: -26.732
tors. eta vs tors. theta energy: -43.618
Dist. restrs. and SS energy: 0.322 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 146
Temperature: 1.000000
Total energy: -545.583534 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.583534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.653805 (E_RNA)
where:
Base-Base interactions energy: -391.680
where: short stacking energy: -152.232
Base-Backbone interact. energy: -0.001
local terms energy: -153.972768
where:
bonds (distance) C4'-P energy: -29.054
bonds (distance) P-C4' energy: -25.044
flat angles C4'-P-C4' energy: -30.285
flat angles P-C4'-P energy: -23.966
tors. eta vs tors. theta energy: -45.623
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: 4, replica: 2
=====================================
Write number: 146
Temperature: 1.050000
Total energy: -541.607431 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.607431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.662699 (E_RNA)
where:
Base-Base interactions energy: -389.002
where: short stacking energy: -154.456
Base-Backbone interact. energy: -0.000
local terms energy: -152.660116
where:
bonds (distance) C4'-P energy: -26.843
bonds (distance) P-C4' energy: -25.902
flat angles C4'-P-C4' energy: -29.034
flat angles P-C4'-P energy: -23.464
tors. eta vs tors. theta energy: -47.417
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: 5, replica: 7
=====================================
Write number: 146
Temperature: 1.100000
Total energy: -529.825681 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.825681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.989692 (E_RNA)
where:
Base-Base interactions energy: -381.497
where: short stacking energy: -148.016
Base-Backbone interact. energy: -0.127
local terms energy: -148.365805
where:
bonds (distance) C4'-P energy: -22.251
bonds (distance) P-C4' energy: -26.184
flat angles C4'-P-C4' energy: -32.322
flat angles P-C4'-P energy: -22.255
tors. eta vs tors. theta energy: -45.354
Dist. restrs. and SS energy: 0.164 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 146
Temperature: 1.150000
Total energy: -472.561149 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -472.561149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -472.970407 (E_RNA)
where:
Base-Base interactions energy: -338.380
where: short stacking energy: -121.725
Base-Backbone interact. energy: 0.482
local terms energy: -135.072734
where:
bonds (distance) C4'-P energy: -20.397
bonds (distance) P-C4' energy: -28.691
flat angles C4'-P-C4' energy: -28.794
flat angles P-C4'-P energy: -21.128
tors. eta vs tors. theta energy: -36.063
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: 4
=====================================
Write number: 146
Temperature: 1.200000
Total energy: -514.072049 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.072049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.817516 (E_RNA)
where:
Base-Base interactions energy: -378.410
where: short stacking energy: -147.931
Base-Backbone interact. energy: -0.004
local terms energy: -136.403649
where:
bonds (distance) C4'-P energy: -21.848
bonds (distance) P-C4' energy: -22.377
flat angles C4'-P-C4' energy: -25.039
flat angles P-C4'-P energy: -20.496
tors. eta vs tors. theta energy: -46.644
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: 3
=====================================
Write number: 146
Temperature: 1.250000
Total energy: -492.645531 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -492.645531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -493.090641 (E_RNA)
where:
Base-Base interactions energy: -357.373
where: short stacking energy: -134.054
Base-Backbone interact. energy: 1.212
local terms energy: -137.553323
where:
bonds (distance) C4'-P energy: -21.823
bonds (distance) P-C4' energy: -24.182
flat angles C4'-P-C4' energy: -25.863
flat angles P-C4'-P energy: -21.813
tors. eta vs tors. theta energy: -43.873
Dist. restrs. and SS energy: 0.445 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.624 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 146
Temperature: 1.300000
Total energy: -491.230964 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -491.230964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -491.445708 (E_RNA)
where:
Base-Base interactions energy: -362.394
where: short stacking energy: -139.569
Base-Backbone interact. energy: -0.033
local terms energy: -129.018864
where:
bonds (distance) C4'-P energy: -7.203
bonds (distance) P-C4' energy: -19.244
flat angles C4'-P-C4' energy: -32.740
flat angles P-C4'-P energy: -25.231
tors. eta vs tors. theta energy: -44.600
Dist. restrs. and SS energy: 0.215 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 146
Temperature: 1.350000
Total energy: -445.592420 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -445.592420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -446.633025 (E_RNA)
where:
Base-Base interactions energy: -324.761
where: short stacking energy: -118.204
Base-Backbone interact. energy: -0.013
local terms energy: -121.859602
where:
bonds (distance) C4'-P energy: -21.401
bonds (distance) P-C4' energy: -28.968
flat angles C4'-P-C4' energy: -25.827
flat angles P-C4'-P energy: -13.614
tors. eta vs tors. theta energy: -32.050
Dist. restrs. and SS energy: 1.041 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 147
Temperature: 0.900000
Total energy: -564.817519 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -564.817519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.024033 (E_RNA)
where:
Base-Base interactions energy: -401.854
where: short stacking energy: -160.505
Base-Backbone interact. energy: -0.001
local terms energy: -163.169555
where:
bonds (distance) C4'-P energy: -26.222
bonds (distance) P-C4' energy: -26.468
flat angles C4'-P-C4' energy: -33.629
flat angles P-C4'-P energy: -26.364
tors. eta vs tors. theta energy: -50.486
Dist. restrs. and SS energy: 0.207 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 147
Temperature: 0.950000
Total energy: -549.612115 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.612115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.763342 (E_RNA)
where:
Base-Base interactions energy: -387.967
where: short stacking energy: -154.601
Base-Backbone interact. energy: -0.004
local terms energy: -161.792466
where:
bonds (distance) C4'-P energy: -27.917
bonds (distance) P-C4' energy: -28.087
flat angles C4'-P-C4' energy: -33.591
flat angles P-C4'-P energy: -25.270
tors. eta vs tors. theta energy: -46.927
Dist. restrs. and SS energy: 0.151 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 147
Temperature: 1.000000
Total energy: -542.127921 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.127921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.270364 (E_RNA)
where:
Base-Base interactions energy: -384.114
where: short stacking energy: -145.589
Base-Backbone interact. energy: -0.004
local terms energy: -158.152332
where:
bonds (distance) C4'-P energy: -31.175
bonds (distance) P-C4' energy: -25.797
flat angles C4'-P-C4' energy: -32.955
flat angles P-C4'-P energy: -23.682
tors. eta vs tors. theta energy: -44.543
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: 7
=====================================
Write number: 147
Temperature: 1.050000
Total energy: -548.501341 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.501341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.818745 (E_RNA)
where:
Base-Base interactions energy: -392.162
where: short stacking energy: -156.895
Base-Backbone interact. energy: -0.031
local terms energy: -156.625155
where:
bonds (distance) C4'-P energy: -25.700
bonds (distance) P-C4' energy: -25.241
flat angles C4'-P-C4' energy: -31.301
flat angles P-C4'-P energy: -26.188
tors. eta vs tors. theta energy: -48.194
Dist. restrs. and SS energy: 0.317 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 147
Temperature: 1.100000
Total energy: -524.406788 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.406788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.610836 (E_RNA)
where:
Base-Base interactions energy: -384.127
where: short stacking energy: -155.628
Base-Backbone interact. energy: -0.003
local terms energy: -140.481772
where:
bonds (distance) C4'-P energy: -25.599
bonds (distance) P-C4' energy: -23.626
flat angles C4'-P-C4' energy: -25.821
flat angles P-C4'-P energy: -18.928
tors. eta vs tors. theta energy: -46.508
Dist. restrs. and SS energy: 0.204 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 147
Temperature: 1.150000
Total energy: -527.382487 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.382487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.982845 (E_RNA)
where:
Base-Base interactions energy: -382.754
where: short stacking energy: -153.873
Base-Backbone interact. energy: 0.412
local terms energy: -145.640584
where:
bonds (distance) C4'-P energy: -22.871
bonds (distance) P-C4' energy: -27.502
flat angles C4'-P-C4' energy: -28.474
flat angles P-C4'-P energy: -16.534
tors. eta vs tors. theta energy: -50.260
Dist. restrs. and SS energy: 0.600 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 147
Temperature: 1.200000
Total energy: -478.238077 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -478.238077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -481.768227 (E_RNA)
where:
Base-Base interactions energy: -340.008
where: short stacking energy: -130.145
Base-Backbone interact. energy: 0.436
local terms energy: -143.338031
where:
bonds (distance) C4'-P energy: -24.970
bonds (distance) P-C4' energy: -33.074
flat angles C4'-P-C4' energy: -26.348
flat angles P-C4'-P energy: -21.839
tors. eta vs tors. theta energy: -37.108
Dist. restrs. and SS energy: 3.530 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.142 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 147
Temperature: 1.250000
Total energy: -498.811892 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -498.811892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -498.981292 (E_RNA)
where:
Base-Base interactions energy: -366.315
where: short stacking energy: -138.112
Base-Backbone interact. energy: -0.010
local terms energy: -132.656265
where:
bonds (distance) C4'-P energy: -20.574
bonds (distance) P-C4' energy: -23.552
flat angles C4'-P-C4' energy: -23.715
flat angles P-C4'-P energy: -21.124
tors. eta vs tors. theta energy: -43.691
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: 9, replica: 3
=====================================
Write number: 147
Temperature: 1.300000
Total energy: -491.436485 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -491.436485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -491.677704 (E_RNA)
where:
Base-Base interactions energy: -352.408
where: short stacking energy: -138.719
Base-Backbone interact. energy: -0.032
local terms energy: -140.386212
where:
bonds (distance) C4'-P energy: -27.792
bonds (distance) P-C4' energy: -21.707
flat angles C4'-P-C4' energy: -27.183
flat angles P-C4'-P energy: -20.197
tors. eta vs tors. theta energy: -43.507
Dist. restrs. and SS energy: 0.241 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.149 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 147
Temperature: 1.350000
Total energy: -442.888717 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -442.888717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -443.489923 (E_RNA)
where:
Base-Base interactions energy: -326.664
where: short stacking energy: -117.417
Base-Backbone interact. energy: -0.143
local terms energy: -116.682851
where:
bonds (distance) C4'-P energy: -20.078
bonds (distance) P-C4' energy: -16.042
flat angles C4'-P-C4' energy: -25.776
flat angles P-C4'-P energy: -20.247
tors. eta vs tors. theta energy: -34.540
Dist. restrs. and SS energy: 0.601 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 148
Temperature: 0.900000
Total energy: -557.212010 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.212010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.773637 (E_RNA)
where:
Base-Base interactions energy: -402.333
where: short stacking energy: -162.451
Base-Backbone interact. energy: -0.010
local terms energy: -155.430499
where:
bonds (distance) C4'-P energy: -26.119
bonds (distance) P-C4' energy: -28.805
flat angles C4'-P-C4' energy: -32.841
flat angles P-C4'-P energy: -20.803
tors. eta vs tors. theta energy: -46.862
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: 2, replica: 6
=====================================
Write number: 148
Temperature: 0.950000
Total energy: -555.414847 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.414847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.528021 (E_RNA)
where:
Base-Base interactions energy: -403.393
where: short stacking energy: -156.284
Base-Backbone interact. energy: -0.002
local terms energy: -152.133097
where:
bonds (distance) C4'-P energy: -24.019
bonds (distance) P-C4' energy: -29.030
flat angles C4'-P-C4' energy: -25.481
flat angles P-C4'-P energy: -25.224
tors. eta vs tors. theta energy: -48.379
Dist. restrs. and SS energy: 0.113 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 148
Temperature: 1.000000
Total energy: -553.516384 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.516384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.778534 (E_RNA)
where:
Base-Base interactions energy: -396.171
where: short stacking energy: -157.333
Base-Backbone interact. energy: -0.001
local terms energy: -157.606157
where:
bonds (distance) C4'-P energy: -31.870
bonds (distance) P-C4' energy: -20.827
flat angles C4'-P-C4' energy: -33.736
flat angles P-C4'-P energy: -22.176
tors. eta vs tors. theta energy: -48.997
Dist. restrs. and SS energy: 0.262 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 148
Temperature: 1.050000
Total energy: -532.747431 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.747431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.132188 (E_RNA)
where:
Base-Base interactions energy: -384.599
where: short stacking energy: -151.780
Base-Backbone interact. energy: -0.043
local terms energy: -148.489706
where:
bonds (distance) C4'-P energy: -25.307
bonds (distance) P-C4' energy: -26.693
flat angles C4'-P-C4' energy: -29.883
flat angles P-C4'-P energy: -19.643
tors. eta vs tors. theta energy: -46.963
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: 2
=====================================
Write number: 148
Temperature: 1.100000
Total energy: -522.313116 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.313116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.711667 (E_RNA)
where:
Base-Base interactions energy: -368.440
where: short stacking energy: -142.938
Base-Backbone interact. energy: -0.212
local terms energy: -154.059216
where:
bonds (distance) C4'-P energy: -27.347
bonds (distance) P-C4' energy: -26.835
flat angles C4'-P-C4' energy: -32.745
flat angles P-C4'-P energy: -21.362
tors. eta vs tors. theta energy: -45.771
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: 6, replica: 4
=====================================
Write number: 148
Temperature: 1.150000
Total energy: -523.267725 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.267725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.655582 (E_RNA)
where:
Base-Base interactions energy: -378.400
where: short stacking energy: -143.913
Base-Backbone interact. energy: -0.001
local terms energy: -145.254316
where:
bonds (distance) C4'-P energy: -24.232
bonds (distance) P-C4' energy: -31.179
flat angles C4'-P-C4' energy: -26.050
flat angles P-C4'-P energy: -21.486
tors. eta vs tors. theta energy: -42.307
Dist. restrs. and SS energy: 0.388 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 148
Temperature: 1.200000
Total energy: -508.410771 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.410771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.432390 (E_RNA)
where:
Base-Base interactions energy: -359.213
where: short stacking energy: -144.022
Base-Backbone interact. energy: -0.007
local terms energy: -150.211905
where:
bonds (distance) C4'-P energy: -27.961
bonds (distance) P-C4' energy: -28.944
flat angles C4'-P-C4' energy: -31.069
flat angles P-C4'-P energy: -19.280
tors. eta vs tors. theta energy: -42.958
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: 8, replica: 5
=====================================
Write number: 148
Temperature: 1.250000
Total energy: -459.208901 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -459.208901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -462.038144 (E_RNA)
where:
Base-Base interactions energy: -322.397
where: short stacking energy: -114.328
Base-Backbone interact. energy: 0.120
local terms energy: -139.761247
where:
bonds (distance) C4'-P energy: -25.200
bonds (distance) P-C4' energy: -28.277
flat angles C4'-P-C4' energy: -31.170
flat angles P-C4'-P energy: -22.800
tors. eta vs tors. theta energy: -32.314
Dist. restrs. and SS energy: 2.829 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 148
Temperature: 1.300000
Total energy: -494.277397 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -494.277397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -494.707433 (E_RNA)
where:
Base-Base interactions energy: -358.945
where: short stacking energy: -138.876
Base-Backbone interact. energy: -0.011
local terms energy: -135.752075
where:
bonds (distance) C4'-P energy: -20.117
bonds (distance) P-C4' energy: -25.153
flat angles C4'-P-C4' energy: -28.093
flat angles P-C4'-P energy: -17.370
tors. eta vs tors. theta energy: -45.019
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: 8
=====================================
Write number: 148
Temperature: 1.350000
Total energy: -424.586449 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -424.586449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -427.030276 (E_RNA)
where:
Base-Base interactions energy: -313.198
where: short stacking energy: -121.806
Base-Backbone interact. energy: -0.498
local terms energy: -113.334133
where:
bonds (distance) C4'-P energy: -23.672
bonds (distance) P-C4' energy: -27.008
flat angles C4'-P-C4' energy: -18.606
flat angles P-C4'-P energy: -14.421
tors. eta vs tors. theta energy: -29.628
Dist. restrs. and SS energy: 2.444 (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: 9
=====================================
Write number: 149
Temperature: 0.900000
Total energy: -561.110067 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.110067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.633494 (E_RNA)
where:
Base-Base interactions energy: -399.275
where: short stacking energy: -161.035
Base-Backbone interact. energy: -0.001
local terms energy: -162.357095
where:
bonds (distance) C4'-P energy: -28.498
bonds (distance) P-C4' energy: -29.309
flat angles C4'-P-C4' energy: -31.030
flat angles P-C4'-P energy: -22.049
tors. eta vs tors. theta energy: -51.471
Dist. restrs. and SS energy: 0.523 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 149
Temperature: 0.950000
Total energy: -556.932869 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.932869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.201574 (E_RNA)
where:
Base-Base interactions energy: -393.859
where: short stacking energy: -156.634
Base-Backbone interact. energy: -0.001
local terms energy: -163.341643
where:
bonds (distance) C4'-P energy: -23.328
bonds (distance) P-C4' energy: -25.524
flat angles C4'-P-C4' energy: -34.444
flat angles P-C4'-P energy: -27.319
tors. eta vs tors. theta energy: -52.727
Dist. restrs. and SS energy: 0.269 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 149
Temperature: 1.000000
Total energy: -547.713130 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.713130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.161161 (E_RNA)
where:
Base-Base interactions energy: -394.329
where: short stacking energy: -154.533
Base-Backbone interact. energy: -0.043
local terms energy: -153.789598
where:
bonds (distance) C4'-P energy: -23.437
bonds (distance) P-C4' energy: -26.684
flat angles C4'-P-C4' energy: -32.846
flat angles P-C4'-P energy: -22.124
tors. eta vs tors. theta energy: -48.698
Dist. restrs. and SS energy: 0.448 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 149
Temperature: 1.050000
Total energy: -537.234959 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.234959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.613064 (E_RNA)
where:
Base-Base interactions energy: -383.092
where: short stacking energy: -149.908
Base-Backbone interact. energy: -0.016
local terms energy: -154.504667
where:
bonds (distance) C4'-P energy: -24.117
bonds (distance) P-C4' energy: -28.413
flat angles C4'-P-C4' energy: -28.854
flat angles P-C4'-P energy: -24.658
tors. eta vs tors. theta energy: -48.463
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: 2
=====================================
Write number: 149
Temperature: 1.100000
Total energy: -520.033585 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.033585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.677074 (E_RNA)
where:
Base-Base interactions energy: -378.862
where: short stacking energy: -152.015
Base-Backbone interact. energy: -0.002
local terms energy: -141.812578
where:
bonds (distance) C4'-P energy: -19.134
bonds (distance) P-C4' energy: -23.929
flat angles C4'-P-C4' energy: -29.554
flat angles P-C4'-P energy: -24.586
tors. eta vs tors. theta energy: -44.610
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: 4
=====================================
Write number: 149
Temperature: 1.150000
Total energy: -522.224044 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.224044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.391142 (E_RNA)
where:
Base-Base interactions energy: -372.380
where: short stacking energy: -137.972
Base-Backbone interact. energy: -0.055
local terms energy: -149.955961
where:
bonds (distance) C4'-P energy: -30.875
bonds (distance) P-C4' energy: -25.742
flat angles C4'-P-C4' energy: -26.169
flat angles P-C4'-P energy: -21.664
tors. eta vs tors. theta energy: -45.506
Dist. restrs. and SS energy: 0.167 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 149
Temperature: 1.200000
Total energy: -527.504256 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.504256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.959316 (E_RNA)
where:
Base-Base interactions energy: -394.138
where: short stacking energy: -157.380
Base-Backbone interact. energy: -0.090
local terms energy: -133.731822
where:
bonds (distance) C4'-P energy: -17.440
bonds (distance) P-C4' energy: -18.044
flat angles C4'-P-C4' energy: -29.082
flat angles P-C4'-P energy: -21.845
tors. eta vs tors. theta energy: -47.320
Dist. restrs. and SS energy: 0.455 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 149
Temperature: 1.250000
Total energy: -497.219975 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -497.219975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -497.562139 (E_RNA)
where:
Base-Base interactions energy: -357.863
where: short stacking energy: -135.800
Base-Backbone interact. energy: -0.009
local terms energy: -139.690282
where:
bonds (distance) C4'-P energy: -24.547
bonds (distance) P-C4' energy: -24.698
flat angles C4'-P-C4' energy: -26.609
flat angles P-C4'-P energy: -21.036
tors. eta vs tors. theta energy: -42.799
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: 9, replica: 5
=====================================
Write number: 149
Temperature: 1.300000
Total energy: -443.328707 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -443.328707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -448.049312 (E_RNA)
where:
Base-Base interactions energy: -334.240
where: short stacking energy: -121.997
Base-Backbone interact. energy: 0.396
local terms energy: -114.205006
where:
bonds (distance) C4'-P energy: -16.539
bonds (distance) P-C4' energy: -18.653
flat angles C4'-P-C4' energy: -22.075
flat angles P-C4'-P energy: -20.406
tors. eta vs tors. theta energy: -36.532
Dist. restrs. and SS energy: 4.721 (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: 8
=====================================
Write number: 149
Temperature: 1.350000
Total energy: -437.677194 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -437.677194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -439.293367 (E_RNA)
where:
Base-Base interactions energy: -318.007
where: short stacking energy: -108.493
Base-Backbone interact. energy: -0.945
local terms energy: -120.342049
where:
bonds (distance) C4'-P energy: -15.561
bonds (distance) P-C4' energy: -30.900
flat angles C4'-P-C4' energy: -20.528
flat angles P-C4'-P energy: -19.054
tors. eta vs tors. theta energy: -34.300
Dist. restrs. and SS energy: 1.616 (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: 6
=====================================
Write number: 150
Temperature: 0.900000
Total energy: -568.611013 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -568.611013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -568.766663 (E_RNA)
where:
Base-Base interactions energy: -401.199
where: short stacking energy: -162.688
Base-Backbone interact. energy: -0.002
local terms energy: -167.565544
where:
bonds (distance) C4'-P energy: -28.942
bonds (distance) P-C4' energy: -28.117
flat angles C4'-P-C4' energy: -35.309
flat angles P-C4'-P energy: -25.681
tors. eta vs tors. theta energy: -49.516
Dist. restrs. and SS energy: 0.156 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 150
Temperature: 0.950000
Total energy: -552.792796 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.792796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.979773 (E_RNA)
where:
Base-Base interactions energy: -393.014
where: short stacking energy: -157.996
Base-Backbone interact. energy: -0.449
local terms energy: -159.561282
where:
bonds (distance) C4'-P energy: -25.381
bonds (distance) P-C4' energy: -27.330
flat angles C4'-P-C4' energy: -32.831
flat angles P-C4'-P energy: -25.692
tors. eta vs tors. theta energy: -48.327
Dist. restrs. and SS energy: 0.187 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.045 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 150
Temperature: 1.000000
Total energy: -531.180473 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.180473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.622630 (E_RNA)
where:
Base-Base interactions energy: -388.511
where: short stacking energy: -151.568
Base-Backbone interact. energy: -0.002
local terms energy: -143.109656
where:
bonds (distance) C4'-P energy: -21.321
bonds (distance) P-C4' energy: -26.825
flat angles C4'-P-C4' energy: -29.547
flat angles P-C4'-P energy: -19.602
tors. eta vs tors. theta energy: -45.814
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: 1
=====================================
Write number: 150
Temperature: 1.050000
Total energy: -543.827138 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.827138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.567077 (E_RNA)
where:
Base-Base interactions energy: -386.349
where: short stacking energy: -155.876
Base-Backbone interact. energy: -0.293
local terms energy: -157.924771
where:
bonds (distance) C4'-P energy: -26.244
bonds (distance) P-C4' energy: -29.956
flat angles C4'-P-C4' energy: -30.030
flat angles P-C4'-P energy: -23.412
tors. eta vs tors. theta energy: -48.282
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: 4
=====================================
Write number: 150
Temperature: 1.100000
Total energy: -521.096968 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.096968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.463299 (E_RNA)
where:
Base-Base interactions energy: -374.853
where: short stacking energy: -148.859
Base-Backbone interact. energy: 0.806
local terms energy: -147.416745
where:
bonds (distance) C4'-P energy: -22.202
bonds (distance) P-C4' energy: -26.213
flat angles C4'-P-C4' energy: -32.736
flat angles P-C4'-P energy: -21.817
tors. eta vs tors. theta energy: -44.448
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: 6, replica: 2
=====================================
Write number: 150
Temperature: 1.150000
Total energy: -541.336954 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.336954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.938337 (E_RNA)
where:
Base-Base interactions energy: -386.888
where: short stacking energy: -150.416
Base-Backbone interact. energy: -0.041
local terms energy: -155.009030
where:
bonds (distance) C4'-P energy: -26.885
bonds (distance) P-C4' energy: -22.239
flat angles C4'-P-C4' energy: -35.253
flat angles P-C4'-P energy: -20.671
tors. eta vs tors. theta energy: -49.961
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: 7, replica: 3
=====================================
Write number: 150
Temperature: 1.200000
Total energy: -509.417754 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.417754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.951996 (E_RNA)
where:
Base-Base interactions energy: -378.992
where: short stacking energy: -150.183
Base-Backbone interact. energy: -0.086
local terms energy: -130.873809
where:
bonds (distance) C4'-P energy: -21.379
bonds (distance) P-C4' energy: -14.985
flat angles C4'-P-C4' energy: -29.725
flat angles P-C4'-P energy: -21.505
tors. eta vs tors. theta energy: -43.280
Dist. restrs. and SS energy: 0.534 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 150
Temperature: 1.250000
Total energy: -506.137405 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.137405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.178145 (E_RNA)
where:
Base-Base interactions energy: -371.652
where: short stacking energy: -139.196
Base-Backbone interact. energy: 0.792
local terms energy: -135.318432
where:
bonds (distance) C4'-P energy: -24.168
bonds (distance) P-C4' energy: -21.809
flat angles C4'-P-C4' energy: -24.150
flat angles P-C4'-P energy: -19.741
tors. eta vs tors. theta energy: -45.450
Dist. restrs. and SS energy: 0.041 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 150
Temperature: 1.300000
Total energy: -450.071413 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -450.071413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -450.932223 (E_RNA)
where:
Base-Base interactions energy: -336.184
where: short stacking energy: -122.958
Base-Backbone interact. energy: -0.749
local terms energy: -113.999086
where:
bonds (distance) C4'-P energy: -13.940
bonds (distance) P-C4' energy: -15.612
flat angles C4'-P-C4' energy: -30.747
flat angles P-C4'-P energy: -18.976
tors. eta vs tors. theta energy: -34.724
Dist. restrs. and SS energy: 0.861 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 150
Temperature: 1.350000
Total energy: -444.060013 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -444.060013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -444.550312 (E_RNA)
where:
Base-Base interactions energy: -333.817
where: short stacking energy: -117.388
Base-Backbone interact. energy: 1.100
local terms energy: -111.832872
where:
bonds (distance) C4'-P energy: -12.030
bonds (distance) P-C4' energy: -21.651
flat angles C4'-P-C4' energy: -24.869
flat angles P-C4'-P energy: -18.447
tors. eta vs tors. theta energy: -34.836
Dist. restrs. and SS energy: 0.490 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 151
Temperature: 0.900000
Total energy: -574.880323 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -574.880323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -574.965212 (E_RNA)
where:
Base-Base interactions energy: -403.054
where: short stacking energy: -159.513
Base-Backbone interact. energy: -0.004
local terms energy: -171.907583
where:
bonds (distance) C4'-P energy: -25.599
bonds (distance) P-C4' energy: -31.215
flat angles C4'-P-C4' energy: -34.066
flat angles P-C4'-P energy: -27.960
tors. eta vs tors. theta energy: -53.067
Dist. restrs. and SS energy: 0.085 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 151
Temperature: 0.950000
Total energy: -543.428745 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.428745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.487728 (E_RNA)
where:
Base-Base interactions energy: -389.820
where: short stacking energy: -151.968
Base-Backbone interact. energy: -0.003
local terms energy: -153.664760
where:
bonds (distance) C4'-P energy: -20.526
bonds (distance) P-C4' energy: -27.846
flat angles C4'-P-C4' energy: -32.435
flat angles P-C4'-P energy: -26.245
tors. eta vs tors. theta energy: -46.613
Dist. restrs. and SS energy: 0.059 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 151
Temperature: 1.000000
Total energy: -534.825296 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.825296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.849662 (E_RNA)
where:
Base-Base interactions energy: -393.049
where: short stacking energy: -154.404
Base-Backbone interact. energy: -0.003
local terms energy: -141.798061
where:
bonds (distance) C4'-P energy: -28.800
bonds (distance) P-C4' energy: -13.223
flat angles C4'-P-C4' energy: -31.598
flat angles P-C4'-P energy: -23.057
tors. eta vs tors. theta energy: -45.119
Dist. restrs. and SS energy: 0.024 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 151
Temperature: 1.050000
Total energy: -544.178068 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.178068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.413652 (E_RNA)
where:
Base-Base interactions energy: -382.315
where: short stacking energy: -148.740
Base-Backbone interact. energy: -0.007
local terms energy: -162.092349
where:
bonds (distance) C4'-P energy: -31.861
bonds (distance) P-C4' energy: -28.745
flat angles C4'-P-C4' energy: -31.403
flat angles P-C4'-P energy: -22.099
tors. eta vs tors. theta energy: -47.984
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: 5, replica: 4
=====================================
Write number: 151
Temperature: 1.100000
Total energy: -531.837529 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.837529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.292984 (E_RNA)
where:
Base-Base interactions energy: -374.607
where: short stacking energy: -141.751
Base-Backbone interact. energy: -0.239
local terms energy: -157.446665
where:
bonds (distance) C4'-P energy: -29.007
bonds (distance) P-C4' energy: -28.074
flat angles C4'-P-C4' energy: -30.992
flat angles P-C4'-P energy: -24.091
tors. eta vs tors. theta energy: -45.283
Dist. restrs. and SS energy: 0.455 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 151
Temperature: 1.150000
Total energy: -523.201850 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.201850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.639815 (E_RNA)
where:
Base-Base interactions energy: -381.786
where: short stacking energy: -149.926
Base-Backbone interact. energy: -0.039
local terms energy: -141.814799
where:
bonds (distance) C4'-P energy: -20.029
bonds (distance) P-C4' energy: -22.566
flat angles C4'-P-C4' energy: -32.219
flat angles P-C4'-P energy: -22.129
tors. eta vs tors. theta energy: -44.871
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: 3
=====================================
Write number: 151
Temperature: 1.200000
Total energy: -506.578765 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.578765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.740592 (E_RNA)
where:
Base-Base interactions energy: -369.389
where: short stacking energy: -137.137
Base-Backbone interact. energy: -0.005
local terms energy: -137.346318
where:
bonds (distance) C4'-P energy: -25.420
bonds (distance) P-C4' energy: -26.051
flat angles C4'-P-C4' energy: -23.025
flat angles P-C4'-P energy: -23.118
tors. eta vs tors. theta energy: -39.731
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: 10
=====================================
Write number: 151
Temperature: 1.250000
Total energy: -506.929594 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.929594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.203825 (E_RNA)
where:
Base-Base interactions energy: -365.631
where: short stacking energy: -138.072
Base-Backbone interact. energy: -0.095
local terms energy: -141.477804
where:
bonds (distance) C4'-P energy: -22.174
bonds (distance) P-C4' energy: -23.573
flat angles C4'-P-C4' energy: -32.589
flat angles P-C4'-P energy: -18.688
tors. eta vs tors. theta energy: -44.455
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: 5
=====================================
Write number: 151
Temperature: 1.300000
Total energy: -442.379653 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -442.379653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -443.704307 (E_RNA)
where:
Base-Base interactions energy: -318.049
where: short stacking energy: -117.319
Base-Backbone interact. energy: 3.051
local terms energy: -128.706079
where:
bonds (distance) C4'-P energy: -21.118
bonds (distance) P-C4' energy: -26.790
flat angles C4'-P-C4' energy: -27.107
flat angles P-C4'-P energy: -19.285
tors. eta vs tors. theta energy: -34.407
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: 10, replica: 8
=====================================
Write number: 151
Temperature: 1.350000
Total energy: -435.340296 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -435.340296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -437.972509 (E_RNA)
where:
Base-Base interactions energy: -315.312
where: short stacking energy: -122.665
Base-Backbone interact. energy: -0.109
local terms energy: -122.551817
where:
bonds (distance) C4'-P energy: -19.238
bonds (distance) P-C4' energy: -27.145
flat angles C4'-P-C4' energy: -23.720
flat angles P-C4'-P energy: -18.344
tors. eta vs tors. theta energy: -34.105
Dist. restrs. and SS energy: 2.632 (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: 152
Temperature: 0.900000
Total energy: -570.640146 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -570.640146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -570.904797 (E_RNA)
where:
Base-Base interactions energy: -407.575
where: short stacking energy: -159.951
Base-Backbone interact. energy: -0.002
local terms energy: -163.327111
where:
bonds (distance) C4'-P energy: -29.662
bonds (distance) P-C4' energy: -27.433
flat angles C4'-P-C4' energy: -30.696
flat angles P-C4'-P energy: -25.866
tors. eta vs tors. theta energy: -49.670
Dist. restrs. and SS energy: 0.265 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 152
Temperature: 0.950000
Total energy: -540.483991 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.483991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.711050 (E_RNA)
where:
Base-Base interactions energy: -395.765
where: short stacking energy: -156.055
Base-Backbone interact. energy: -0.006
local terms energy: -144.939777
where:
bonds (distance) C4'-P energy: -24.738
bonds (distance) P-C4' energy: -24.992
flat angles C4'-P-C4' energy: -32.445
flat angles P-C4'-P energy: -18.108
tors. eta vs tors. theta energy: -44.657
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: 1
=====================================
Write number: 152
Temperature: 1.000000
Total energy: -538.368502 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.368502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.635293 (E_RNA)
where:
Base-Base interactions energy: -391.403
where: short stacking energy: -156.961
Base-Backbone interact. energy: -0.003
local terms energy: -147.229491
where:
bonds (distance) C4'-P energy: -24.268
bonds (distance) P-C4' energy: -26.526
flat angles C4'-P-C4' energy: -28.104
flat angles P-C4'-P energy: -22.938
tors. eta vs tors. theta energy: -45.394
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: 9
=====================================
Write number: 152
Temperature: 1.050000
Total energy: -524.847855 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.847855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.038411 (E_RNA)
where:
Base-Base interactions energy: -371.367
where: short stacking energy: -146.339
Base-Backbone interact. energy: -0.636
local terms energy: -153.153026
where:
bonds (distance) C4'-P energy: -17.950
bonds (distance) P-C4' energy: -31.397
flat angles C4'-P-C4' energy: -34.382
flat angles P-C4'-P energy: -22.597
tors. eta vs tors. theta energy: -46.827
Dist. restrs. and SS energy: 0.191 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.117 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 152
Temperature: 1.100000
Total energy: -531.320391 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.320391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.616275 (E_RNA)
where:
Base-Base interactions energy: -379.590
where: short stacking energy: -154.625
Base-Backbone interact. energy: -0.042
local terms energy: -151.984058
where:
bonds (distance) C4'-P energy: -28.615
bonds (distance) P-C4' energy: -20.222
flat angles C4'-P-C4' energy: -33.307
flat angles P-C4'-P energy: -22.965
tors. eta vs tors. theta energy: -46.875
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: 6, replica: 2
=====================================
Write number: 152
Temperature: 1.150000
Total energy: -527.867640 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.867640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.268089 (E_RNA)
where:
Base-Base interactions energy: -391.388
where: short stacking energy: -155.524
Base-Backbone interact. energy: -0.004
local terms energy: -136.876723
where:
bonds (distance) C4'-P energy: -24.406
bonds (distance) P-C4' energy: -16.241
flat angles C4'-P-C4' energy: -30.819
flat angles P-C4'-P energy: -16.544
tors. eta vs tors. theta energy: -48.866
Dist. restrs. and SS energy: 0.400 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 152
Temperature: 1.200000
Total energy: -505.867181 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.867181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.708328 (E_RNA)
where:
Base-Base interactions energy: -378.786
where: short stacking energy: -145.613
Base-Backbone interact. energy: -0.332
local terms energy: -127.590389
where:
bonds (distance) C4'-P energy: -19.802
bonds (distance) P-C4' energy: -17.156
flat angles C4'-P-C4' energy: -28.241
flat angles P-C4'-P energy: -17.828
tors. eta vs tors. theta energy: -44.563
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: 8, replica: 3
=====================================
Write number: 152
Temperature: 1.250000
Total energy: -496.132250 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -496.132250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -496.974659 (E_RNA)
where:
Base-Base interactions energy: -355.948
where: short stacking energy: -135.398
Base-Backbone interact. energy: 0.110
local terms energy: -141.136435
where:
bonds (distance) C4'-P energy: -21.734
bonds (distance) P-C4' energy: -22.439
flat angles C4'-P-C4' energy: -36.583
flat angles P-C4'-P energy: -15.085
tors. eta vs tors. theta energy: -45.296
Dist. restrs. and SS energy: 0.842 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 152
Temperature: 1.300000
Total energy: -423.932051 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -423.932051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -424.801120 (E_RNA)
where:
Base-Base interactions energy: -305.793
where: short stacking energy: -109.462
Base-Backbone interact. energy: -0.450
local terms energy: -118.558018
where:
bonds (distance) C4'-P energy: -20.804
bonds (distance) P-C4' energy: -24.774
flat angles C4'-P-C4' energy: -24.198
flat angles P-C4'-P energy: -17.659
tors. eta vs tors. theta energy: -31.122
Dist. restrs. and SS energy: 0.869 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 152
Temperature: 1.350000
Total energy: -435.446461 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -435.446461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -437.626236 (E_RNA)
where:
Base-Base interactions energy: -311.059
where: short stacking energy: -113.169
Base-Backbone interact. energy: -0.934
local terms energy: -125.633339
where:
bonds (distance) C4'-P energy: -22.872
bonds (distance) P-C4' energy: -22.161
flat angles C4'-P-C4' energy: -27.597
flat angles P-C4'-P energy: -19.703
tors. eta vs tors. theta energy: -33.301
Dist. restrs. and SS energy: 2.180 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 153
Temperature: 0.900000
Total energy: -561.822531 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.822531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.926797 (E_RNA)
where:
Base-Base interactions energy: -400.035
where: short stacking energy: -157.376
Base-Backbone interact. energy: -0.003
local terms energy: -161.889170
where:
bonds (distance) C4'-P energy: -25.770
bonds (distance) P-C4' energy: -27.301
flat angles C4'-P-C4' energy: -33.549
flat angles P-C4'-P energy: -25.990
tors. eta vs tors. theta energy: -49.279
Dist. restrs. and SS energy: 0.104 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 153
Temperature: 0.950000
Total energy: -548.771394 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.771394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.816273 (E_RNA)
where:
Base-Base interactions energy: -389.265
where: short stacking energy: -153.668
Base-Backbone interact. energy: -0.045
local terms energy: -159.506392
where:
bonds (distance) C4'-P energy: -23.413
bonds (distance) P-C4' energy: -30.897
flat angles C4'-P-C4' energy: -33.600
flat angles P-C4'-P energy: -25.861
tors. eta vs tors. theta energy: -45.735
Dist. restrs. and SS energy: 0.045 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 153
Temperature: 1.000000
Total energy: -524.853775 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.853775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.418808 (E_RNA)
where:
Base-Base interactions energy: -371.874
where: short stacking energy: -132.937
Base-Backbone interact. energy: -0.591
local terms energy: -152.953913
where:
bonds (distance) C4'-P energy: -26.642
bonds (distance) P-C4' energy: -31.344
flat angles C4'-P-C4' energy: -34.202
flat angles P-C4'-P energy: -20.633
tors. eta vs tors. theta energy: -40.134
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: 9
=====================================
Write number: 153
Temperature: 1.050000
Total energy: -546.530655 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.530655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.542416 (E_RNA)
where:
Base-Base interactions energy: -389.145
where: short stacking energy: -156.151
Base-Backbone interact. energy: -0.002
local terms energy: -157.395130
where:
bonds (distance) C4'-P energy: -30.785
bonds (distance) P-C4' energy: -22.672
flat angles C4'-P-C4' energy: -32.014
flat angles P-C4'-P energy: -22.462
tors. eta vs tors. theta energy: -49.462
Dist. restrs. and SS energy: 0.012 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 153
Temperature: 1.100000
Total energy: -534.954098 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.954098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.056617 (E_RNA)
where:
Base-Base interactions energy: -382.914
where: short stacking energy: -148.548
Base-Backbone interact. energy: -0.006
local terms energy: -152.136440
where:
bonds (distance) C4'-P energy: -27.014
bonds (distance) P-C4' energy: -27.240
flat angles C4'-P-C4' energy: -33.073
flat angles P-C4'-P energy: -21.999
tors. eta vs tors. theta energy: -42.811
Dist. restrs. and SS energy: 0.103 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 153
Temperature: 1.150000
Total energy: -526.745495 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.745495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.998899 (E_RNA)
where:
Base-Base interactions energy: -379.079
where: short stacking energy: -150.076
Base-Backbone interact. energy: -0.010
local terms energy: -147.910289
where:
bonds (distance) C4'-P energy: -27.356
bonds (distance) P-C4' energy: -20.360
flat angles C4'-P-C4' energy: -30.218
flat angles P-C4'-P energy: -23.210
tors. eta vs tors. theta energy: -46.766
Dist. restrs. and SS energy: 0.253 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 153
Temperature: 1.200000
Total energy: -527.897081 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.897081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.047475 (E_RNA)
where:
Base-Base interactions energy: -378.297
where: short stacking energy: -147.795
Base-Backbone interact. energy: -0.009
local terms energy: -149.741057
where:
bonds (distance) C4'-P energy: -22.854
bonds (distance) P-C4' energy: -24.092
flat angles C4'-P-C4' energy: -30.795
flat angles P-C4'-P energy: -25.583
tors. eta vs tors. theta energy: -46.417
Dist. restrs. and SS energy: 0.150 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 153
Temperature: 1.250000
Total energy: -511.635528 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.635528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.870729 (E_RNA)
where:
Base-Base interactions energy: -388.012
where: short stacking energy: -151.954
Base-Backbone interact. energy: -0.167
local terms energy: -123.691905
where:
bonds (distance) C4'-P energy: -24.417
bonds (distance) P-C4' energy: -21.364
flat angles C4'-P-C4' energy: -21.687
flat angles P-C4'-P energy: -8.298
tors. eta vs tors. theta energy: -47.926
Dist. restrs. and SS energy: 0.235 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 153
Temperature: 1.300000
Total energy: -422.943411 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -422.943411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -424.945000 (E_RNA)
where:
Base-Base interactions energy: -304.192
where: short stacking energy: -109.798
Base-Backbone interact. energy: 0.747
local terms energy: -121.499831
where:
bonds (distance) C4'-P energy: -16.439
bonds (distance) P-C4' energy: -23.989
flat angles C4'-P-C4' energy: -31.355
flat angles P-C4'-P energy: -17.055
tors. eta vs tors. theta energy: -32.662
Dist. restrs. and SS energy: 2.002 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 153
Temperature: 1.350000
Total energy: -431.827178 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -431.827178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -432.495704 (E_RNA)
where:
Base-Base interactions energy: -302.906
where: short stacking energy: -109.786
Base-Backbone interact. energy: -0.350
local terms energy: -129.239622
where:
bonds (distance) C4'-P energy: -25.079
bonds (distance) P-C4' energy: -29.032
flat angles C4'-P-C4' energy: -26.871
flat angles P-C4'-P energy: -17.219
tors. eta vs tors. theta energy: -31.038
Dist. restrs. and SS energy: 0.669 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 154
Temperature: 0.900000
Total energy: -568.186065 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -568.186065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -568.350760 (E_RNA)
where:
Base-Base interactions energy: -398.350
where: short stacking energy: -160.563
Base-Backbone interact. energy: -0.001
local terms energy: -169.999487
where:
bonds (distance) C4'-P energy: -29.472
bonds (distance) P-C4' energy: -35.005
flat angles C4'-P-C4' energy: -29.128
flat angles P-C4'-P energy: -27.155
tors. eta vs tors. theta energy: -49.240
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: 154
Temperature: 0.950000
Total energy: -545.381031 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.381031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.771041 (E_RNA)
where:
Base-Base interactions energy: -392.222
where: short stacking energy: -150.007
Base-Backbone interact. energy: 0.314
local terms energy: -153.863668
where:
bonds (distance) C4'-P energy: -23.898
bonds (distance) P-C4' energy: -28.266
flat angles C4'-P-C4' energy: -31.919
flat angles P-C4'-P energy: -20.383
tors. eta vs tors. theta energy: -49.397
Dist. restrs. and SS energy: 0.390 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 154
Temperature: 1.000000
Total energy: -552.907397 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.907397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.042319 (E_RNA)
where:
Base-Base interactions energy: -398.597
where: short stacking energy: -156.870
Base-Backbone interact. energy: -0.219
local terms energy: -154.226560
where:
bonds (distance) C4'-P energy: -21.241
bonds (distance) P-C4' energy: -28.116
flat angles C4'-P-C4' energy: -33.869
flat angles P-C4'-P energy: -20.943
tors. eta vs tors. theta energy: -50.057
Dist. restrs. and SS energy: 0.135 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 154
Temperature: 1.050000
Total energy: -529.057969 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.057969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.322876 (E_RNA)
where:
Base-Base interactions energy: -378.355
where: short stacking energy: -145.409
Base-Backbone interact. energy: -0.003
local terms energy: -150.964931
where:
bonds (distance) C4'-P energy: -22.627
bonds (distance) P-C4' energy: -31.572
flat angles C4'-P-C4' energy: -33.779
flat angles P-C4'-P energy: -20.252
tors. eta vs tors. theta energy: -42.736
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: 2
=====================================
Write number: 154
Temperature: 1.100000
Total energy: -526.803902 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.803902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.947419 (E_RNA)
where:
Base-Base interactions energy: -374.677
where: short stacking energy: -145.876
Base-Backbone interact. energy: -0.027
local terms energy: -153.150143
where:
bonds (distance) C4'-P energy: -23.720
bonds (distance) P-C4' energy: -29.234
flat angles C4'-P-C4' energy: -32.968
flat angles P-C4'-P energy: -21.515
tors. eta vs tors. theta energy: -45.714
Dist. restrs. and SS energy: 0.144 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.907 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 154
Temperature: 1.150000
Total energy: -522.500718 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.500718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.260053 (E_RNA)
where:
Base-Base interactions energy: -383.685
where: short stacking energy: -148.107
Base-Backbone interact. energy: -0.005
local terms energy: -139.569818
where:
bonds (distance) C4'-P energy: -25.704
bonds (distance) P-C4' energy: -22.976
flat angles C4'-P-C4' energy: -28.610
flat angles P-C4'-P energy: -17.599
tors. eta vs tors. theta energy: -44.682
Dist. restrs. and SS energy: 0.759 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 154
Temperature: 1.200000
Total energy: -508.206224 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.206224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.685110 (E_RNA)
where:
Base-Base interactions energy: -380.820
where: short stacking energy: -144.858
Base-Backbone interact. energy: -0.007
local terms energy: -127.857922
where:
bonds (distance) C4'-P energy: -20.724
bonds (distance) P-C4' energy: -12.947
flat angles C4'-P-C4' energy: -32.227
flat angles P-C4'-P energy: -17.038
tors. eta vs tors. theta energy: -44.922
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: 10
=====================================
Write number: 154
Temperature: 1.250000
Total energy: -517.954297 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.954297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.339010 (E_RNA)
where:
Base-Base interactions energy: -378.399
where: short stacking energy: -143.798
Base-Backbone interact. energy: -0.055
local terms energy: -139.885034
where:
bonds (distance) C4'-P energy: -21.554
bonds (distance) P-C4' energy: -21.259
flat angles C4'-P-C4' energy: -30.467
flat angles P-C4'-P energy: -24.650
tors. eta vs tors. theta energy: -41.955
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: 9, replica: 5
=====================================
Write number: 154
Temperature: 1.300000
Total energy: -444.647314 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -444.647314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -451.066712 (E_RNA)
where:
Base-Base interactions energy: -331.166
where: short stacking energy: -123.480
Base-Backbone interact. energy: -0.458
local terms energy: -119.442465
where:
bonds (distance) C4'-P energy: -17.269
bonds (distance) P-C4' energy: -26.024
flat angles C4'-P-C4' energy: -25.329
flat angles P-C4'-P energy: -15.757
tors. eta vs tors. theta energy: -35.064
Dist. restrs. and SS energy: 6.419 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 154
Temperature: 1.350000
Total energy: -430.235825 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -430.235825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -431.414579 (E_RNA)
where:
Base-Base interactions energy: -311.229
where: short stacking energy: -110.727
Base-Backbone interact. energy: 3.316
local terms energy: -123.501261
where:
bonds (distance) C4'-P energy: -23.181
bonds (distance) P-C4' energy: -24.844
flat angles C4'-P-C4' energy: -24.022
flat angles P-C4'-P energy: -18.419
tors. eta vs tors. theta energy: -33.036
Dist. restrs. and SS energy: 1.179 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 155
Temperature: 0.900000
Total energy: -561.719611 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.719611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.825088 (E_RNA)
where:
Base-Base interactions energy: -400.635
where: short stacking energy: -156.958
Base-Backbone interact. energy: -0.000
local terms energy: -161.189715
where:
bonds (distance) C4'-P energy: -21.698
bonds (distance) P-C4' energy: -30.440
flat angles C4'-P-C4' energy: -34.054
flat angles P-C4'-P energy: -22.856
tors. eta vs tors. theta energy: -52.142
Dist. restrs. and SS energy: 0.105 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 155
Temperature: 0.950000
Total energy: -560.457194 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.457194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.857835 (E_RNA)
where:
Base-Base interactions energy: -390.297
where: short stacking energy: -153.939
Base-Backbone interact. energy: -0.005
local terms energy: -170.556080
where:
bonds (distance) C4'-P energy: -27.021
bonds (distance) P-C4' energy: -35.526
flat angles C4'-P-C4' energy: -35.071
flat angles P-C4'-P energy: -23.593
tors. eta vs tors. theta energy: -49.345
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: 1
=====================================
Write number: 155
Temperature: 1.000000
Total energy: -547.380485 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.380485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.412265 (E_RNA)
where:
Base-Base interactions energy: -389.911
where: short stacking energy: -156.071
Base-Backbone interact. energy: -0.164
local terms energy: -157.336345
where:
bonds (distance) C4'-P energy: -27.837
bonds (distance) P-C4' energy: -22.466
flat angles C4'-P-C4' energy: -32.245
flat angles P-C4'-P energy: -28.151
tors. eta vs tors. theta energy: -46.637
Dist. restrs. and SS energy: 0.032 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 155
Temperature: 1.050000
Total energy: -543.862639 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.862639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.200233 (E_RNA)
where:
Base-Base interactions energy: -389.925
where: short stacking energy: -155.760
Base-Backbone interact. energy: -0.125
local terms energy: -154.150589
where:
bonds (distance) C4'-P energy: -24.375
bonds (distance) P-C4' energy: -25.959
flat angles C4'-P-C4' energy: -29.704
flat angles P-C4'-P energy: -25.328
tors. eta vs tors. theta energy: -48.785
Dist. restrs. and SS energy: 0.338 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 155
Temperature: 1.100000
Total energy: -522.860197 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.860197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.076472 (E_RNA)
where:
Base-Base interactions energy: -370.783
where: short stacking energy: -141.420
Base-Backbone interact. energy: -0.056
local terms energy: -152.237850
where:
bonds (distance) C4'-P energy: -27.829
bonds (distance) P-C4' energy: -23.140
flat angles C4'-P-C4' energy: -33.592
flat angles P-C4'-P energy: -22.410
tors. eta vs tors. theta energy: -45.267
Dist. restrs. and SS energy: 0.216 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 155
Temperature: 1.150000
Total energy: -509.902829 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.902829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.377749 (E_RNA)
where:
Base-Base interactions energy: -369.725
where: short stacking energy: -137.570
Base-Backbone interact. energy: -0.060
local terms energy: -140.593119
where:
bonds (distance) C4'-P energy: -24.143
bonds (distance) P-C4' energy: -27.838
flat angles C4'-P-C4' energy: -25.082
flat angles P-C4'-P energy: -18.063
tors. eta vs tors. theta energy: -45.467
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: 155
Temperature: 1.200000
Total energy: -498.407162 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -498.407162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -498.657569 (E_RNA)
where:
Base-Base interactions energy: -356.684
where: short stacking energy: -138.257
Base-Backbone interact. energy: -0.004
local terms energy: -141.969829
where:
bonds (distance) C4'-P energy: -24.380
bonds (distance) P-C4' energy: -30.909
flat angles C4'-P-C4' energy: -27.576
flat angles P-C4'-P energy: -19.816
tors. eta vs tors. theta energy: -39.289
Dist. restrs. and SS energy: 0.250 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 155
Temperature: 1.250000
Total energy: -504.468635 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.468635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.928174 (E_RNA)
where:
Base-Base interactions energy: -357.229
where: short stacking energy: -137.525
Base-Backbone interact. energy: -0.403
local terms energy: -147.296116
where:
bonds (distance) C4'-P energy: -26.812
bonds (distance) P-C4' energy: -31.999
flat angles C4'-P-C4' energy: -26.043
flat angles P-C4'-P energy: -19.643
tors. eta vs tors. theta energy: -42.798
Dist. restrs. and SS energy: 0.460 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 155
Temperature: 1.300000
Total energy: -437.323292 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -437.323292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -442.576999 (E_RNA)
where:
Base-Base interactions energy: -319.112
where: short stacking energy: -115.435
Base-Backbone interact. energy: 0.630
local terms energy: -124.095576
where:
bonds (distance) C4'-P energy: -27.285
bonds (distance) P-C4' energy: -20.581
flat angles C4'-P-C4' energy: -22.825
flat angles P-C4'-P energy: -22.393
tors. eta vs tors. theta energy: -31.011
Dist. restrs. and SS energy: 5.254 (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: 8
=====================================
Write number: 155
Temperature: 1.350000
Total energy: -437.873227 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -437.873227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -440.177480 (E_RNA)
where:
Base-Base interactions energy: -315.154
where: short stacking energy: -117.626
Base-Backbone interact. energy: -0.186
local terms energy: -124.837320
where:
bonds (distance) C4'-P energy: -23.606
bonds (distance) P-C4' energy: -25.164
flat angles C4'-P-C4' energy: -20.612
flat angles P-C4'-P energy: -19.109
tors. eta vs tors. theta energy: -36.346
Dist. restrs. and SS energy: 2.304 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 156
Temperature: 0.900000
Total energy: -557.738846 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.738846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.837519 (E_RNA)
where:
Base-Base interactions energy: -394.053
where: short stacking energy: -154.980
Base-Backbone interact. energy: -0.031
local terms energy: -163.752952
where:
bonds (distance) C4'-P energy: -29.216
bonds (distance) P-C4' energy: -33.327
flat angles C4'-P-C4' energy: -31.660
flat angles P-C4'-P energy: -22.937
tors. eta vs tors. theta energy: -46.612
Dist. restrs. and SS energy: 0.099 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 156
Temperature: 0.950000
Total energy: -554.768618 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.768618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.820698 (E_RNA)
where:
Base-Base interactions energy: -402.190
where: short stacking energy: -153.791
Base-Backbone interact. energy: -0.001
local terms energy: -152.629924
where:
bonds (distance) C4'-P energy: -28.388
bonds (distance) P-C4' energy: -20.304
flat angles C4'-P-C4' energy: -31.002
flat angles P-C4'-P energy: -24.186
tors. eta vs tors. theta energy: -48.751
Dist. restrs. and SS energy: 0.052 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 156
Temperature: 1.000000
Total energy: -538.456333 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.456333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.712364 (E_RNA)
where:
Base-Base interactions energy: -384.268
where: short stacking energy: -155.081
Base-Backbone interact. energy: -0.315
local terms energy: -154.381098
where:
bonds (distance) C4'-P energy: -29.397
bonds (distance) P-C4' energy: -24.736
flat angles C4'-P-C4' energy: -32.618
flat angles P-C4'-P energy: -21.504
tors. eta vs tors. theta energy: -46.126
Dist. restrs. and SS energy: 0.256 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.252 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 156
Temperature: 1.050000
Total energy: -532.864858 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.864858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.441937 (E_RNA)
where:
Base-Base interactions energy: -378.108
where: short stacking energy: -145.054
Base-Backbone interact. energy: -0.009
local terms energy: -155.324732
where:
bonds (distance) C4'-P energy: -26.259
bonds (distance) P-C4' energy: -28.734
flat angles C4'-P-C4' energy: -33.346
flat angles P-C4'-P energy: -21.438
tors. eta vs tors. theta energy: -45.548
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: 5, replica: 4
=====================================
Write number: 156
Temperature: 1.100000
Total energy: -518.386780 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.386780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.844882 (E_RNA)
where:
Base-Base interactions energy: -373.999
where: short stacking energy: -151.074
Base-Backbone interact. energy: -0.701
local terms energy: -144.145111
where:
bonds (distance) C4'-P energy: -18.380
bonds (distance) P-C4' energy: -29.750
flat angles C4'-P-C4' energy: -31.582
flat angles P-C4'-P energy: -20.387
tors. eta vs tors. theta energy: -44.047
Dist. restrs. and SS energy: 0.458 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 156
Temperature: 1.150000
Total energy: -522.345112 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.345112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.786629 (E_RNA)
where:
Base-Base interactions energy: -373.577
where: short stacking energy: -147.508
Base-Backbone interact. energy: -0.052
local terms energy: -149.157893
where:
bonds (distance) C4'-P energy: -20.388
bonds (distance) P-C4' energy: -28.278
flat angles C4'-P-C4' energy: -32.560
flat angles P-C4'-P energy: -21.225
tors. eta vs tors. theta energy: -46.706
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: 10
=====================================
Write number: 156
Temperature: 1.200000
Total energy: -513.287975 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.287975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.731064 (E_RNA)
where:
Base-Base interactions energy: -361.481
where: short stacking energy: -141.357
Base-Backbone interact. energy: -0.239
local terms energy: -152.011657
where:
bonds (distance) C4'-P energy: -27.075
bonds (distance) P-C4' energy: -29.041
flat angles C4'-P-C4' energy: -28.735
flat angles P-C4'-P energy: -24.092
tors. eta vs tors. theta energy: -43.069
Dist. restrs. and SS energy: 0.443 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 156
Temperature: 1.250000
Total energy: -491.859132 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -491.859132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -492.403962 (E_RNA)
where:
Base-Base interactions energy: -366.571
where: short stacking energy: -142.038
Base-Backbone interact. energy: -0.014
local terms energy: -126.001271
where:
bonds (distance) C4'-P energy: -16.750
bonds (distance) P-C4' energy: -17.160
flat angles C4'-P-C4' energy: -28.877
flat angles P-C4'-P energy: -20.657
tors. eta vs tors. theta energy: -42.557
Dist. restrs. and SS energy: 0.545 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.182 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 156
Temperature: 1.300000
Total energy: -434.641249 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -434.641249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -437.923485 (E_RNA)
where:
Base-Base interactions energy: -321.014
where: short stacking energy: -127.870
Base-Backbone interact. energy: 5.391
local terms energy: -122.300900
where:
bonds (distance) C4'-P energy: -17.522
bonds (distance) P-C4' energy: -20.070
flat angles C4'-P-C4' energy: -32.257
flat angles P-C4'-P energy: -19.881
tors. eta vs tors. theta energy: -32.571
Dist. restrs. and SS energy: 3.282 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 156
Temperature: 1.350000
Total energy: -419.705335 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -419.705335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -423.585724 (E_RNA)
where:
Base-Base interactions energy: -300.597
where: short stacking energy: -112.944
Base-Backbone interact. energy: -0.840
local terms energy: -122.148466
where:
bonds (distance) C4'-P energy: -28.821
bonds (distance) P-C4' energy: -24.340
flat angles C4'-P-C4' energy: -24.544
flat angles P-C4'-P energy: -13.325
tors. eta vs tors. theta energy: -31.119
Dist. restrs. and SS energy: 3.880 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 157
Temperature: 0.900000
Total energy: -561.607598 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.607598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.707114 (E_RNA)
where:
Base-Base interactions energy: -402.108
where: short stacking energy: -159.073
Base-Backbone interact. energy: -0.002
local terms energy: -159.597073
where:
bonds (distance) C4'-P energy: -27.254
bonds (distance) P-C4' energy: -26.541
flat angles C4'-P-C4' energy: -32.011
flat angles P-C4'-P energy: -24.951
tors. eta vs tors. theta energy: -48.840
Dist. restrs. and SS energy: 0.100 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 157
Temperature: 0.950000
Total energy: -544.964041 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.964041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.140714 (E_RNA)
where:
Base-Base interactions energy: -390.008
where: short stacking energy: -153.080
Base-Backbone interact. energy: -0.160
local terms energy: -155.331086
where:
bonds (distance) C4'-P energy: -27.352
bonds (distance) P-C4' energy: -31.682
flat angles C4'-P-C4' energy: -28.220
flat angles P-C4'-P energy: -19.408
tors. eta vs tors. theta energy: -48.669
Dist. restrs. and SS energy: 0.177 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.359 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 157
Temperature: 1.000000
Total energy: -550.357183 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.357183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.555340 (E_RNA)
where:
Base-Base interactions energy: -388.825
where: short stacking energy: -149.205
Base-Backbone interact. energy: -0.007
local terms energy: -161.722859
where:
bonds (distance) C4'-P energy: -28.213
bonds (distance) P-C4' energy: -28.485
flat angles C4'-P-C4' energy: -32.279
flat angles P-C4'-P energy: -23.720
tors. eta vs tors. theta energy: -49.026
Dist. restrs. and SS energy: 0.198 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 157
Temperature: 1.050000
Total energy: -533.875573 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.875573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.216027 (E_RNA)
where:
Base-Base interactions energy: -379.657
where: short stacking energy: -146.146
Base-Backbone interact. energy: -0.049
local terms energy: -154.509916
where:
bonds (distance) C4'-P energy: -26.826
bonds (distance) P-C4' energy: -32.958
flat angles C4'-P-C4' energy: -29.121
flat angles P-C4'-P energy: -20.448
tors. eta vs tors. theta energy: -45.157
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: 1
=====================================
Write number: 157
Temperature: 1.100000
Total energy: -539.571323 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.571323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.927319 (E_RNA)
where:
Base-Base interactions energy: -394.493
where: short stacking energy: -155.947
Base-Backbone interact. energy: -0.001
local terms energy: -145.433682
where:
bonds (distance) C4'-P energy: -25.610
bonds (distance) P-C4' energy: -18.742
flat angles C4'-P-C4' energy: -29.111
flat angles P-C4'-P energy: -22.205
tors. eta vs tors. theta energy: -49.766
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: 7
=====================================
Write number: 157
Temperature: 1.150000
Total energy: -521.364245 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.364245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.810122 (E_RNA)
where:
Base-Base interactions energy: -375.357
where: short stacking energy: -145.315
Base-Backbone interact. energy: -0.033
local terms energy: -146.419839
where:
bonds (distance) C4'-P energy: -21.754
bonds (distance) P-C4' energy: -22.396
flat angles C4'-P-C4' energy: -34.443
flat angles P-C4'-P energy: -23.534
tors. eta vs tors. theta energy: -44.291
Dist. restrs. and SS energy: 0.446 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 157
Temperature: 1.200000
Total energy: -513.863817 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.863817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.542840 (E_RNA)
where:
Base-Base interactions energy: -363.181
where: short stacking energy: -140.252
Base-Backbone interact. energy: 0.077
local terms energy: -151.438110
where:
bonds (distance) C4'-P energy: -27.221
bonds (distance) P-C4' energy: -24.662
flat angles C4'-P-C4' energy: -33.742
flat angles P-C4'-P energy: -23.960
tors. eta vs tors. theta energy: -41.852
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: 3
=====================================
Write number: 157
Temperature: 1.250000
Total energy: -492.933513 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -492.933513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -493.538870 (E_RNA)
where:
Base-Base interactions energy: -366.466
where: short stacking energy: -137.098
Base-Backbone interact. energy: -0.922
local terms energy: -126.685369
where:
bonds (distance) C4'-P energy: -20.066
bonds (distance) P-C4' energy: -23.154
flat angles C4'-P-C4' energy: -25.247
flat angles P-C4'-P energy: -15.767
tors. eta vs tors. theta energy: -42.451
Dist. restrs. and SS energy: 0.605 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.535 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 157
Temperature: 1.300000
Total energy: -435.216404 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -435.216404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -436.327677 (E_RNA)
where:
Base-Base interactions energy: -330.898
where: short stacking energy: -121.939
Base-Backbone interact. energy: -0.019
local terms energy: -105.410952
where:
bonds (distance) C4'-P energy: -28.048
bonds (distance) P-C4' energy: -4.772
flat angles C4'-P-C4' energy: -20.629
flat angles P-C4'-P energy: -16.805
tors. eta vs tors. theta energy: -35.156
Dist. restrs. and SS energy: 1.111 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 157
Temperature: 1.350000
Total energy: -416.886052 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -416.886052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -419.285721 (E_RNA)
where:
Base-Base interactions energy: -305.006
where: short stacking energy: -113.848
Base-Backbone interact. energy: -0.694
local terms energy: -113.585520
where:
bonds (distance) C4'-P energy: -17.569
bonds (distance) P-C4' energy: -20.823
flat angles C4'-P-C4' energy: -25.151
flat angles P-C4'-P energy: -16.759
tors. eta vs tors. theta energy: -33.283
Dist. restrs. and SS energy: 2.400 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 158
Temperature: 0.900000
Total energy: -560.087797 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.087797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.287603 (E_RNA)
where:
Base-Base interactions energy: -396.096
where: short stacking energy: -154.314
Base-Backbone interact. energy: -0.280
local terms energy: -163.911300
where:
bonds (distance) C4'-P energy: -27.565
bonds (distance) P-C4' energy: -27.503
flat angles C4'-P-C4' energy: -32.473
flat angles P-C4'-P energy: -25.435
tors. eta vs tors. theta energy: -50.935
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: 9
=====================================
Write number: 158
Temperature: 0.950000
Total energy: -559.185265 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.185265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.398633 (E_RNA)
where:
Base-Base interactions energy: -405.605
where: short stacking energy: -158.417
Base-Backbone interact. energy: -0.113
local terms energy: -153.681020
where:
bonds (distance) C4'-P energy: -27.032
bonds (distance) P-C4' energy: -23.848
flat angles C4'-P-C4' energy: -31.578
flat angles P-C4'-P energy: -21.276
tors. eta vs tors. theta energy: -49.947
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: 4
=====================================
Write number: 158
Temperature: 1.000000
Total energy: -544.287810 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.287810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.413634 (E_RNA)
where:
Base-Base interactions energy: -388.122
where: short stacking energy: -151.269
Base-Backbone interact. energy: -0.239
local terms energy: -156.052362
where:
bonds (distance) C4'-P energy: -27.237
bonds (distance) P-C4' energy: -28.133
flat angles C4'-P-C4' energy: -29.195
flat angles P-C4'-P energy: -23.165
tors. eta vs tors. theta energy: -48.323
Dist. restrs. and SS energy: 0.126 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 158
Temperature: 1.050000
Total energy: -556.538189 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.538189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.998083 (E_RNA)
where:
Base-Base interactions energy: -385.453
where: short stacking energy: -146.257
Base-Backbone interact. energy: -0.078
local terms energy: -171.466278
where:
bonds (distance) C4'-P energy: -31.025
bonds (distance) P-C4' energy: -30.377
flat angles C4'-P-C4' energy: -35.544
flat angles P-C4'-P energy: -25.387
tors. eta vs tors. theta energy: -49.133
Dist. restrs. and SS energy: 0.460 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 158
Temperature: 1.100000
Total energy: -522.010553 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.010553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.349143 (E_RNA)
where:
Base-Base interactions energy: -386.587
where: short stacking energy: -155.200
Base-Backbone interact. energy: -0.007
local terms energy: -135.754749
where:
bonds (distance) C4'-P energy: -19.549
bonds (distance) P-C4' energy: -23.573
flat angles C4'-P-C4' energy: -26.779
flat angles P-C4'-P energy: -14.311
tors. eta vs tors. theta energy: -51.543
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: 1
=====================================
Write number: 158
Temperature: 1.150000
Total energy: -523.662281 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.662281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.744582 (E_RNA)
where:
Base-Base interactions energy: -381.481
where: short stacking energy: -153.567
Base-Backbone interact. energy: -0.001
local terms energy: -142.262530
where:
bonds (distance) C4'-P energy: -18.471
bonds (distance) P-C4' energy: -25.919
flat angles C4'-P-C4' energy: -30.244
flat angles P-C4'-P energy: -24.711
tors. eta vs tors. theta energy: -42.918
Dist. restrs. and SS energy: 0.082 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 158
Temperature: 1.200000
Total energy: -509.148211 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.148211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.396464 (E_RNA)
where:
Base-Base interactions energy: -379.887
where: short stacking energy: -151.489
Base-Backbone interact. energy: -0.000
local terms energy: -129.509345
where:
bonds (distance) C4'-P energy: -16.823
bonds (distance) P-C4' energy: -18.666
flat angles C4'-P-C4' energy: -29.553
flat angles P-C4'-P energy: -19.127
tors. eta vs tors. theta energy: -45.340
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: 8, replica: 10
=====================================
Write number: 158
Temperature: 1.250000
Total energy: -502.108330 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.108330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.361961 (E_RNA)
where:
Base-Base interactions energy: -360.792
where: short stacking energy: -141.652
Base-Backbone interact. energy: -0.004
local terms energy: -141.565743
where:
bonds (distance) C4'-P energy: -15.896
bonds (distance) P-C4' energy: -28.886
flat angles C4'-P-C4' energy: -29.448
flat angles P-C4'-P energy: -19.407
tors. eta vs tors. theta energy: -47.928
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: 5
=====================================
Write number: 158
Temperature: 1.300000
Total energy: -434.452768 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -434.452768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -434.962446 (E_RNA)
where:
Base-Base interactions energy: -313.349
where: short stacking energy: -118.942
Base-Backbone interact. energy: 1.028
local terms energy: -122.641342
where:
bonds (distance) C4'-P energy: -30.471
bonds (distance) P-C4' energy: -23.753
flat angles C4'-P-C4' energy: -18.840
flat angles P-C4'-P energy: -18.122
tors. eta vs tors. theta energy: -31.455
Dist. restrs. and SS energy: 0.510 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 158
Temperature: 1.350000
Total energy: -422.586484 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -422.586484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -428.066536 (E_RNA)
where:
Base-Base interactions energy: -306.382
where: short stacking energy: -108.512
Base-Backbone interact. energy: 2.101
local terms energy: -123.785594
where:
bonds (distance) C4'-P energy: -21.002
bonds (distance) P-C4' energy: -29.008
flat angles C4'-P-C4' energy: -24.301
flat angles P-C4'-P energy: -19.902
tors. eta vs tors. theta energy: -29.573
Dist. restrs. and SS energy: 5.480 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 159
Temperature: 0.900000
Total energy: -554.823724 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.823724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.895001 (E_RNA)
where:
Base-Base interactions energy: -398.306
where: short stacking energy: -164.164
Base-Backbone interact. energy: -0.013
local terms energy: -156.576606
where:
bonds (distance) C4'-P energy: -22.558
bonds (distance) P-C4' energy: -25.941
flat angles C4'-P-C4' energy: -34.193
flat angles P-C4'-P energy: -23.354
tors. eta vs tors. theta energy: -50.530
Dist. restrs. and SS energy: 0.071 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 159
Temperature: 0.950000
Total energy: -553.813921 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.813921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.322463 (E_RNA)
where:
Base-Base interactions energy: -388.339
where: short stacking energy: -154.349
Base-Backbone interact. energy: -0.011
local terms energy: -165.971742
where:
bonds (distance) C4'-P energy: -27.365
bonds (distance) P-C4' energy: -30.671
flat angles C4'-P-C4' energy: -35.352
flat angles P-C4'-P energy: -22.995
tors. eta vs tors. theta energy: -49.589
Dist. restrs. and SS energy: 0.509 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 159
Temperature: 1.000000
Total energy: -539.912679 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.912679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.062576 (E_RNA)
where:
Base-Base interactions energy: -378.853
where: short stacking energy: -147.394
Base-Backbone interact. energy: -0.004
local terms energy: -161.205512
where:
bonds (distance) C4'-P energy: -28.247
bonds (distance) P-C4' energy: -34.346
flat angles C4'-P-C4' energy: -29.626
flat angles P-C4'-P energy: -23.148
tors. eta vs tors. theta energy: -45.839
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: 7
=====================================
Write number: 159
Temperature: 1.050000
Total energy: -536.701751 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.701751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.065938 (E_RNA)
where:
Base-Base interactions energy: -382.083
where: short stacking energy: -153.617
Base-Backbone interact. energy: -0.017
local terms energy: -154.965673
where:
bonds (distance) C4'-P energy: -25.036
bonds (distance) P-C4' energy: -27.320
flat angles C4'-P-C4' energy: -32.204
flat angles P-C4'-P energy: -22.978
tors. eta vs tors. theta energy: -47.428
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: 6
=====================================
Write number: 159
Temperature: 1.100000
Total energy: -532.112418 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.112418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.551553 (E_RNA)
where:
Base-Base interactions energy: -382.632
where: short stacking energy: -153.398
Base-Backbone interact. energy: -0.003
local terms energy: -149.917048
where:
bonds (distance) C4'-P energy: -25.055
bonds (distance) P-C4' energy: -27.631
flat angles C4'-P-C4' energy: -30.876
flat angles P-C4'-P energy: -17.764
tors. eta vs tors. theta energy: -48.591
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: 1
=====================================
Write number: 159
Temperature: 1.150000
Total energy: -522.416825 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.416825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.566341 (E_RNA)
where:
Base-Base interactions energy: -386.959
where: short stacking energy: -153.922
Base-Backbone interact. energy: -0.312
local terms energy: -135.294781
where:
bonds (distance) C4'-P energy: -21.263
bonds (distance) P-C4' energy: -18.838
flat angles C4'-P-C4' energy: -29.678
flat angles P-C4'-P energy: -18.194
tors. eta vs tors. theta energy: -47.321
Dist. restrs. and SS energy: 0.150 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 159
Temperature: 1.200000
Total energy: -511.690912 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.690912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.031805 (E_RNA)
where:
Base-Base interactions energy: -358.844
where: short stacking energy: -135.180
Base-Backbone interact. energy: 0.122
local terms energy: -153.310157
where:
bonds (distance) C4'-P energy: -28.284
bonds (distance) P-C4' energy: -31.574
flat angles C4'-P-C4' energy: -28.845
flat angles P-C4'-P energy: -19.209
tors. eta vs tors. theta energy: -45.398
Dist. restrs. and SS energy: 0.341 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 159
Temperature: 1.250000
Total energy: -504.291542 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.291542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.729965 (E_RNA)
where:
Base-Base interactions energy: -362.119
where: short stacking energy: -136.695
Base-Backbone interact. energy: -0.301
local terms energy: -142.309820
where:
bonds (distance) C4'-P energy: -25.010
bonds (distance) P-C4' energy: -23.484
flat angles C4'-P-C4' energy: -27.964
flat angles P-C4'-P energy: -22.911
tors. eta vs tors. theta energy: -42.941
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: 159
Temperature: 1.300000
Total energy: -430.928867 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -430.928867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -435.317439 (E_RNA)
where:
Base-Base interactions energy: -308.362
where: short stacking energy: -109.357
Base-Backbone interact. energy: -1.075
local terms energy: -125.880601
where:
bonds (distance) C4'-P energy: -26.335
bonds (distance) P-C4' energy: -21.199
flat angles C4'-P-C4' energy: -27.912
flat angles P-C4'-P energy: -17.514
tors. eta vs tors. theta energy: -32.921
Dist. restrs. and SS energy: 4.389 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 159
Temperature: 1.350000
Total energy: -427.562268 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -427.562268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -435.783375 (E_RNA)
where:
Base-Base interactions energy: -299.791
where: short stacking energy: -120.043
Base-Backbone interact. energy: -0.452
local terms energy: -135.540021
where:
bonds (distance) C4'-P energy: -21.727
bonds (distance) P-C4' energy: -26.193
flat angles C4'-P-C4' energy: -31.027
flat angles P-C4'-P energy: -23.754
tors. eta vs tors. theta energy: -32.839
Dist. restrs. and SS energy: 8.221 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 160
Temperature: 0.900000
Total energy: -559.552200 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.552200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.717993 (E_RNA)
where:
Base-Base interactions energy: -399.434
where: short stacking energy: -161.677
Base-Backbone interact. energy: -0.241
local terms energy: -160.043089
where:
bonds (distance) C4'-P energy: -29.291
bonds (distance) P-C4' energy: -29.769
flat angles C4'-P-C4' energy: -28.581
flat angles P-C4'-P energy: -21.152
tors. eta vs tors. theta energy: -51.251
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: 4
=====================================
Write number: 160
Temperature: 0.950000
Total energy: -560.428284 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.428284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.935468 (E_RNA)
where:
Base-Base interactions energy: -395.862
where: short stacking energy: -157.560
Base-Backbone interact. energy: -0.002
local terms energy: -165.071433
where:
bonds (distance) C4'-P energy: -30.108
bonds (distance) P-C4' energy: -30.604
flat angles C4'-P-C4' energy: -29.825
flat angles P-C4'-P energy: -26.774
tors. eta vs tors. theta energy: -47.761
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: 9
=====================================
Write number: 160
Temperature: 1.000000
Total energy: -536.093992 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.093992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.879854 (E_RNA)
where:
Base-Base interactions energy: -375.436
where: short stacking energy: -145.699
Base-Backbone interact. energy: -0.122
local terms energy: -161.322013
where:
bonds (distance) C4'-P energy: -32.569
bonds (distance) P-C4' energy: -30.299
flat angles C4'-P-C4' energy: -30.732
flat angles P-C4'-P energy: -24.996
tors. eta vs tors. theta energy: -42.727
Dist. restrs. and SS energy: 0.786 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 160
Temperature: 1.050000
Total energy: -533.451123 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.451123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.542645 (E_RNA)
where:
Base-Base interactions energy: -382.620
where: short stacking energy: -147.302
Base-Backbone interact. energy: -0.169
local terms energy: -150.754065
where:
bonds (distance) C4'-P energy: -22.194
bonds (distance) P-C4' energy: -27.353
flat angles C4'-P-C4' energy: -30.463
flat angles P-C4'-P energy: -19.427
tors. eta vs tors. theta energy: -51.318
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: 5, replica: 6
=====================================
Write number: 160
Temperature: 1.100000
Total energy: -541.588233 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.588233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.122135 (E_RNA)
where:
Base-Base interactions energy: -386.322
where: short stacking energy: -156.433
Base-Backbone interact. energy: -0.006
local terms energy: -155.794969
where:
bonds (distance) C4'-P energy: -28.210
bonds (distance) P-C4' energy: -27.793
flat angles C4'-P-C4' energy: -30.095
flat angles P-C4'-P energy: -22.719
tors. eta vs tors. theta energy: -46.977
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: 1
=====================================
Write number: 160
Temperature: 1.150000
Total energy: -520.457299 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.457299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.834700 (E_RNA)
where:
Base-Base interactions energy: -367.995
where: short stacking energy: -139.219
Base-Backbone interact. energy: -0.006
local terms energy: -152.833140
where:
bonds (distance) C4'-P energy: -21.740
bonds (distance) P-C4' energy: -30.410
flat angles C4'-P-C4' energy: -30.370
flat angles P-C4'-P energy: -23.872
tors. eta vs tors. theta energy: -46.442
Dist. restrs. and SS energy: 0.377 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 160
Temperature: 1.200000
Total energy: -508.085229 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.085229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.307825 (E_RNA)
where:
Base-Base interactions energy: -360.972
where: short stacking energy: -132.815
Base-Backbone interact. energy: -0.322
local terms energy: -147.082791
where:
bonds (distance) C4'-P energy: -17.952
bonds (distance) P-C4' energy: -30.280
flat angles C4'-P-C4' energy: -29.201
flat angles P-C4'-P energy: -25.989
tors. eta vs tors. theta energy: -43.660
Dist. restrs. and SS energy: 0.223 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.068 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 160
Temperature: 1.250000
Total energy: -508.858035 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.858035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.383929 (E_RNA)
where:
Base-Base interactions energy: -372.773
where: short stacking energy: -148.164
Base-Backbone interact. energy: -0.022
local terms energy: -136.589685
where:
bonds (distance) C4'-P energy: -16.799
bonds (distance) P-C4' energy: -21.367
flat angles C4'-P-C4' energy: -31.739
flat angles P-C4'-P energy: -19.528
tors. eta vs tors. theta energy: -47.156
Dist. restrs. and SS energy: 0.526 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 160
Temperature: 1.300000
Total energy: -451.564339 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -451.564339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -453.318562 (E_RNA)
where:
Base-Base interactions energy: -328.682
where: short stacking energy: -121.468
Base-Backbone interact. energy: -0.192
local terms energy: -124.444716
where:
bonds (distance) C4'-P energy: -25.162
bonds (distance) P-C4' energy: -27.958
flat angles C4'-P-C4' energy: -25.512
flat angles P-C4'-P energy: -13.480
tors. eta vs tors. theta energy: -32.333
Dist. restrs. and SS energy: 1.754 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 160
Temperature: 1.350000
Total energy: -418.204214 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -418.204214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -422.265643 (E_RNA)
where:
Base-Base interactions energy: -299.266
where: short stacking energy: -108.911
Base-Backbone interact. energy: 2.307
local terms energy: -125.305837
where:
bonds (distance) C4'-P energy: -30.365
bonds (distance) P-C4' energy: -24.852
flat angles C4'-P-C4' energy: -24.999
flat angles P-C4'-P energy: -16.338
tors. eta vs tors. theta energy: -28.752
Dist. restrs. and SS energy: 4.061 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 161
Temperature: 0.900000
Total energy: -554.074964 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.074964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.323197 (E_RNA)
where:
Base-Base interactions energy: -389.418
where: short stacking energy: -157.136
Base-Backbone interact. energy: -0.001
local terms energy: -164.904655
where:
bonds (distance) C4'-P energy: -29.059
bonds (distance) P-C4' energy: -29.206
flat angles C4'-P-C4' energy: -34.462
flat angles P-C4'-P energy: -25.160
tors. eta vs tors. theta energy: -47.019
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: 4
=====================================
Write number: 161
Temperature: 0.950000
Total energy: -560.072590 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.072590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.421582 (E_RNA)
where:
Base-Base interactions energy: -404.396
where: short stacking energy: -165.773
Base-Backbone interact. energy: -0.169
local terms energy: -155.856787
where:
bonds (distance) C4'-P energy: -26.445
bonds (distance) P-C4' energy: -19.920
flat angles C4'-P-C4' energy: -37.044
flat angles P-C4'-P energy: -22.159
tors. eta vs tors. theta energy: -50.289
Dist. restrs. and SS energy: 0.349 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 161
Temperature: 1.000000
Total energy: -538.341277 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.341277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.571898 (E_RNA)
where:
Base-Base interactions energy: -387.072
where: short stacking energy: -148.883
Base-Backbone interact. energy: -0.180
local terms energy: -151.320509
where:
bonds (distance) C4'-P energy: -24.117
bonds (distance) P-C4' energy: -29.857
flat angles C4'-P-C4' energy: -32.505
flat angles P-C4'-P energy: -24.204
tors. eta vs tors. theta energy: -40.638
Dist. restrs. and SS energy: 0.231 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 161
Temperature: 1.050000
Total energy: -540.190157 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.190157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.464823 (E_RNA)
where:
Base-Base interactions energy: -387.953
where: short stacking energy: -149.733
Base-Backbone interact. energy: -0.004
local terms energy: -152.507767
where:
bonds (distance) C4'-P energy: -22.298
bonds (distance) P-C4' energy: -32.276
flat angles C4'-P-C4' energy: -29.522
flat angles P-C4'-P energy: -23.871
tors. eta vs tors. theta energy: -44.542
Dist. restrs. and SS energy: 0.275 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 161
Temperature: 1.100000
Total energy: -536.025209 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.025209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.153808 (E_RNA)
where:
Base-Base interactions energy: -383.262
where: short stacking energy: -149.174
Base-Backbone interact. energy: -0.089
local terms energy: -152.802885
where:
bonds (distance) C4'-P energy: -30.988
bonds (distance) P-C4' energy: -27.456
flat angles C4'-P-C4' energy: -29.513
flat angles P-C4'-P energy: -17.924
tors. eta vs tors. theta energy: -46.922
Dist. restrs. and SS energy: 0.129 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 161
Temperature: 1.150000
Total energy: -521.224052 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.224052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.805675 (E_RNA)
where:
Base-Base interactions energy: -375.817
where: short stacking energy: -149.659
Base-Backbone interact. energy: -0.022
local terms energy: -145.967434
where:
bonds (distance) C4'-P energy: -20.305
bonds (distance) P-C4' energy: -24.327
flat angles C4'-P-C4' energy: -32.665
flat angles P-C4'-P energy: -21.324
tors. eta vs tors. theta energy: -47.346
Dist. restrs. and SS energy: 0.582 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 161
Temperature: 1.200000
Total energy: -512.251435 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.251435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.549882 (E_RNA)
where:
Base-Base interactions energy: -370.913
where: short stacking energy: -143.830
Base-Backbone interact. energy: -0.021
local terms energy: -141.615417
where:
bonds (distance) C4'-P energy: -27.169
bonds (distance) P-C4' energy: -18.771
flat angles C4'-P-C4' energy: -31.822
flat angles P-C4'-P energy: -21.350
tors. eta vs tors. theta energy: -42.503
Dist. restrs. and SS energy: 0.298 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 161
Temperature: 1.250000
Total energy: -500.387533 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.387533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.026010 (E_RNA)
where:
Base-Base interactions energy: -355.299
where: short stacking energy: -141.270
Base-Backbone interact. energy: -0.014
local terms energy: -145.713110
where:
bonds (distance) C4'-P energy: -26.937
bonds (distance) P-C4' energy: -30.052
flat angles C4'-P-C4' energy: -25.364
flat angles P-C4'-P energy: -16.876
tors. eta vs tors. theta energy: -46.484
Dist. restrs. and SS energy: 0.638 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 161
Temperature: 1.300000
Total energy: -439.407123 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -439.407123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -440.932324 (E_RNA)
where:
Base-Base interactions energy: -320.599
where: short stacking energy: -121.494
Base-Backbone interact. energy: -0.181
local terms energy: -120.152365
where:
bonds (distance) C4'-P energy: -28.274
bonds (distance) P-C4' energy: -28.863
flat angles C4'-P-C4' energy: -22.080
flat angles P-C4'-P energy: -11.768
tors. eta vs tors. theta energy: -29.167
Dist. restrs. and SS energy: 1.525 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 161
Temperature: 1.350000
Total energy: -432.916670 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -432.916670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -433.790439 (E_RNA)
where:
Base-Base interactions energy: -327.375
where: short stacking energy: -130.976
Base-Backbone interact. energy: 2.030
local terms energy: -108.445119
where:
bonds (distance) C4'-P energy: -12.863
bonds (distance) P-C4' energy: -23.015
flat angles C4'-P-C4' energy: -27.792
flat angles P-C4'-P energy: -10.923
tors. eta vs tors. theta energy: -33.853
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: 2
=====================================
Write number: 162
Temperature: 0.900000
Total energy: -556.710598 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.710598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.916359 (E_RNA)
where:
Base-Base interactions energy: -392.554
where: short stacking energy: -155.323
Base-Backbone interact. energy: -0.001
local terms energy: -164.361814
where:
bonds (distance) C4'-P energy: -26.919
bonds (distance) P-C4' energy: -33.246
flat angles C4'-P-C4' energy: -33.362
flat angles P-C4'-P energy: -22.432
tors. eta vs tors. theta energy: -48.403
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: 4
=====================================
Write number: 162
Temperature: 0.950000
Total energy: -545.604261 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.604261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.691669 (E_RNA)
where:
Base-Base interactions energy: -387.515
where: short stacking energy: -153.211
Base-Backbone interact. energy: -0.003
local terms energy: -158.174439
where:
bonds (distance) C4'-P energy: -29.853
bonds (distance) P-C4' energy: -30.459
flat angles C4'-P-C4' energy: -27.789
flat angles P-C4'-P energy: -23.932
tors. eta vs tors. theta energy: -46.141
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: 3, replica: 6
=====================================
Write number: 162
Temperature: 1.000000
Total energy: -547.057606 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.057606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.108828 (E_RNA)
where:
Base-Base interactions energy: -395.297
where: short stacking energy: -156.055
Base-Backbone interact. energy: -0.003
local terms energy: -151.808624
where:
bonds (distance) C4'-P energy: -21.913
bonds (distance) P-C4' energy: -26.599
flat angles C4'-P-C4' energy: -31.868
flat angles P-C4'-P energy: -20.716
tors. eta vs tors. theta energy: -50.712
Dist. restrs. and SS energy: 0.051 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 162
Temperature: 1.050000
Total energy: -525.159544 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.159544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.418129 (E_RNA)
where:
Base-Base interactions energy: -378.972
where: short stacking energy: -145.702
Base-Backbone interact. energy: -0.001
local terms energy: -146.445344
where:
bonds (distance) C4'-P energy: -24.641
bonds (distance) P-C4' energy: -24.401
flat angles C4'-P-C4' energy: -32.920
flat angles P-C4'-P energy: -18.235
tors. eta vs tors. theta energy: -46.249
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: 3
=====================================
Write number: 162
Temperature: 1.100000
Total energy: -529.376877 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.376877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.527185 (E_RNA)
where:
Base-Base interactions energy: -381.957
where: short stacking energy: -147.619
Base-Backbone interact. energy: -0.003
local terms energy: -147.567648
where:
bonds (distance) C4'-P energy: -21.416
bonds (distance) P-C4' energy: -25.920
flat angles C4'-P-C4' energy: -31.026
flat angles P-C4'-P energy: -22.944
tors. eta vs tors. theta energy: -46.260
Dist. restrs. and SS energy: 0.150 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 162
Temperature: 1.150000
Total energy: -527.418729 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.418729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.901348 (E_RNA)
where:
Base-Base interactions energy: -386.094
where: short stacking energy: -152.164
Base-Backbone interact. energy: -0.007
local terms energy: -141.799774
where:
bonds (distance) C4'-P energy: -25.372
bonds (distance) P-C4' energy: -17.841
flat angles C4'-P-C4' energy: -28.860
flat angles P-C4'-P energy: -22.351
tors. eta vs tors. theta energy: -47.375
Dist. restrs. and SS energy: 0.483 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 162
Temperature: 1.200000
Total energy: -507.307351 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.307351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.362852 (E_RNA)
where:
Base-Base interactions energy: -373.272
where: short stacking energy: -147.473
Base-Backbone interact. energy: -0.002
local terms energy: -134.088116
where:
bonds (distance) C4'-P energy: -20.891
bonds (distance) P-C4' energy: -27.028
flat angles C4'-P-C4' energy: -27.081
flat angles P-C4'-P energy: -13.191
tors. eta vs tors. theta energy: -45.896
Dist. restrs. and SS energy: 0.056 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 162
Temperature: 1.250000
Total energy: -499.432927 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.432927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.214979 (E_RNA)
where:
Base-Base interactions energy: -359.229
where: short stacking energy: -136.009
Base-Backbone interact. energy: -0.477
local terms energy: -140.508206
where:
bonds (distance) C4'-P energy: -21.871
bonds (distance) P-C4' energy: -23.948
flat angles C4'-P-C4' energy: -29.293
flat angles P-C4'-P energy: -22.500
tors. eta vs tors. theta energy: -42.896
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: 9, replica: 5
=====================================
Write number: 162
Temperature: 1.300000
Total energy: -442.095110 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -442.095110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -443.293495 (E_RNA)
where:
Base-Base interactions energy: -321.908
where: short stacking energy: -116.744
Base-Backbone interact. energy: -0.302
local terms energy: -121.083418
where:
bonds (distance) C4'-P energy: -17.235
bonds (distance) P-C4' energy: -29.886
flat angles C4'-P-C4' energy: -22.633
flat angles P-C4'-P energy: -17.092
tors. eta vs tors. theta energy: -34.237
Dist. restrs. and SS energy: 1.198 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 162
Temperature: 1.350000
Total energy: -422.925753 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -422.925753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -425.480778 (E_RNA)
where:
Base-Base interactions energy: -308.301
where: short stacking energy: -115.168
Base-Backbone interact. energy: 3.493
local terms energy: -120.672854
where:
bonds (distance) C4'-P energy: -20.158
bonds (distance) P-C4' energy: -23.616
flat angles C4'-P-C4' energy: -30.220
flat angles P-C4'-P energy: -13.279
tors. eta vs tors. theta energy: -33.399
Dist. restrs. and SS energy: 2.555 (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: 2
=====================================
Write number: 163
Temperature: 0.900000
Total energy: -555.722676 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.722676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.949292 (E_RNA)
where:
Base-Base interactions energy: -392.340
where: short stacking energy: -156.829
Base-Backbone interact. energy: -0.042
local terms energy: -164.795121
where:
bonds (distance) C4'-P energy: -29.852
bonds (distance) P-C4' energy: -28.888
flat angles C4'-P-C4' energy: -32.109
flat angles P-C4'-P energy: -25.809
tors. eta vs tors. theta energy: -48.137
Dist. restrs. and SS energy: 0.227 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.228 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 163
Temperature: 0.950000
Total energy: -553.704518 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.704518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.823938 (E_RNA)
where:
Base-Base interactions energy: -389.835
where: short stacking energy: -150.740
Base-Backbone interact. energy: -0.001
local terms energy: -163.988609
where:
bonds (distance) C4'-P energy: -27.352
bonds (distance) P-C4' energy: -31.858
flat angles C4'-P-C4' energy: -32.748
flat angles P-C4'-P energy: -25.272
tors. eta vs tors. theta energy: -46.758
Dist. restrs. and SS energy: 0.119 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 163
Temperature: 1.000000
Total energy: -554.304502 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.304502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.535055 (E_RNA)
where:
Base-Base interactions energy: -402.437
where: short stacking energy: -159.118
Base-Backbone interact. energy: -0.062
local terms energy: -152.036430
where:
bonds (distance) C4'-P energy: -27.177
bonds (distance) P-C4' energy: -26.527
flat angles C4'-P-C4' energy: -27.924
flat angles P-C4'-P energy: -21.974
tors. eta vs tors. theta energy: -48.435
Dist. restrs. and SS energy: 0.231 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 163
Temperature: 1.050000
Total energy: -531.682927 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.682927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.201408 (E_RNA)
where:
Base-Base interactions energy: -380.438
where: short stacking energy: -153.540
Base-Backbone interact. energy: -0.001
local terms energy: -151.762090
where:
bonds (distance) C4'-P energy: -16.421
bonds (distance) P-C4' energy: -28.346
flat angles C4'-P-C4' energy: -34.294
flat angles P-C4'-P energy: -26.240
tors. eta vs tors. theta energy: -46.461
Dist. restrs. and SS energy: 0.518 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 163
Temperature: 1.100000
Total energy: -531.882576 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.882576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.001178 (E_RNA)
where:
Base-Base interactions energy: -374.409
where: short stacking energy: -147.574
Base-Backbone interact. energy: -0.136
local terms energy: -157.455583
where:
bonds (distance) C4'-P energy: -25.589
bonds (distance) P-C4' energy: -30.220
flat angles C4'-P-C4' energy: -30.837
flat angles P-C4'-P energy: -25.615
tors. eta vs tors. theta energy: -45.195
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: 6, replica: 7
=====================================
Write number: 163
Temperature: 1.150000
Total energy: -533.603303 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.603303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.790605 (E_RNA)
where:
Base-Base interactions energy: -388.237
where: short stacking energy: -150.665
Base-Backbone interact. energy: -0.124
local terms energy: -145.428841
where:
bonds (distance) C4'-P energy: -26.441
bonds (distance) P-C4' energy: -23.980
flat angles C4'-P-C4' energy: -29.031
flat angles P-C4'-P energy: -21.513
tors. eta vs tors. theta energy: -44.464
Dist. restrs. and SS energy: 0.187 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 163
Temperature: 1.200000
Total energy: -496.338023 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -496.338023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -496.704652 (E_RNA)
where:
Base-Base interactions energy: -365.886
where: short stacking energy: -138.100
Base-Backbone interact. energy: -0.117
local terms energy: -130.701708
where:
bonds (distance) C4'-P energy: -26.015
bonds (distance) P-C4' energy: -17.680
flat angles C4'-P-C4' energy: -22.356
flat angles P-C4'-P energy: -20.989
tors. eta vs tors. theta energy: -43.662
Dist. restrs. and SS energy: 0.367 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 163
Temperature: 1.250000
Total energy: -476.875135 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -476.875135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -478.163687 (E_RNA)
where:
Base-Base interactions energy: -339.886
where: short stacking energy: -137.050
Base-Backbone interact. energy: 0.954
local terms energy: -139.231682
where:
bonds (distance) C4'-P energy: -27.953
bonds (distance) P-C4' energy: -25.592
flat angles C4'-P-C4' energy: -30.343
flat angles P-C4'-P energy: -21.316
tors. eta vs tors. theta energy: -34.028
Dist. restrs. and SS energy: 1.289 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 163
Temperature: 1.300000
Total energy: -500.329800 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.329800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.822820 (E_RNA)
where:
Base-Base interactions energy: -368.719
where: short stacking energy: -137.973
Base-Backbone interact. energy: -0.240
local terms energy: -131.863686
where:
bonds (distance) C4'-P energy: -23.299
bonds (distance) P-C4' energy: -13.067
flat angles C4'-P-C4' energy: -31.764
flat angles P-C4'-P energy: -16.902
tors. eta vs tors. theta energy: -46.832
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: 10, replica: 8
=====================================
Write number: 163
Temperature: 1.350000
Total energy: -428.359112 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -428.359112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -430.826921 (E_RNA)
where:
Base-Base interactions energy: -321.428
where: short stacking energy: -117.269
Base-Backbone interact. energy: -0.034
local terms energy: -109.363979
where:
bonds (distance) C4'-P energy: -13.355
bonds (distance) P-C4' energy: -26.821
flat angles C4'-P-C4' energy: -25.375
flat angles P-C4'-P energy: -10.838
tors. eta vs tors. theta energy: -32.975
Dist. restrs. and SS energy: 2.468 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 164
Temperature: 0.900000
Total energy: -560.712372 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.712372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.025037 (E_RNA)
where:
Base-Base interactions energy: -405.162
where: short stacking energy: -159.496
Base-Backbone interact. energy: -0.043
local terms energy: -155.820755
where:
bonds (distance) C4'-P energy: -22.195
bonds (distance) P-C4' energy: -26.360
flat angles C4'-P-C4' energy: -35.964
flat angles P-C4'-P energy: -21.333
tors. eta vs tors. theta energy: -49.970
Dist. restrs. and SS energy: 0.313 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 164
Temperature: 0.950000
Total energy: -550.523585 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.523585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.729020 (E_RNA)
where:
Base-Base interactions energy: -386.534
where: short stacking energy: -149.072
Base-Backbone interact. energy: -0.059
local terms energy: -164.135404
where:
bonds (distance) C4'-P energy: -29.782
bonds (distance) P-C4' energy: -31.217
flat angles C4'-P-C4' energy: -31.685
flat angles P-C4'-P energy: -25.679
tors. eta vs tors. theta energy: -45.772
Dist. restrs. and SS energy: 0.205 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 164
Temperature: 1.000000
Total energy: -549.125602 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.125602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.674322 (E_RNA)
where:
Base-Base interactions energy: -383.975
where: short stacking energy: -162.772
Base-Backbone interact. energy: -0.013
local terms energy: -165.918916
where:
bonds (distance) C4'-P energy: -27.328
bonds (distance) P-C4' energy: -33.367
flat angles C4'-P-C4' energy: -29.091
flat angles P-C4'-P energy: -25.697
tors. eta vs tors. theta energy: -50.436
Dist. restrs. and SS energy: 0.549 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.232 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 164
Temperature: 1.050000
Total energy: -525.104898 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.104898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.535792 (E_RNA)
where:
Base-Base interactions energy: -381.251
where: short stacking energy: -148.145
Base-Backbone interact. energy: -0.097
local terms energy: -144.187489
where:
bonds (distance) C4'-P energy: -17.682
bonds (distance) P-C4' energy: -27.722
flat angles C4'-P-C4' energy: -29.410
flat angles P-C4'-P energy: -22.837
tors. eta vs tors. theta energy: -46.536
Dist. restrs. and SS energy: 0.431 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 164
Temperature: 1.100000
Total energy: -531.964595 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.964595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.204264 (E_RNA)
where:
Base-Base interactions energy: -391.222
where: short stacking energy: -151.281
Base-Backbone interact. energy: -0.004
local terms energy: -141.317582
where:
bonds (distance) C4'-P energy: -31.885
bonds (distance) P-C4' energy: -18.288
flat angles C4'-P-C4' energy: -27.432
flat angles P-C4'-P energy: -19.722
tors. eta vs tors. theta energy: -43.991
Dist. restrs. and SS energy: 0.240 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.340 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 164
Temperature: 1.150000
Total energy: -526.886815 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.886815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.612857 (E_RNA)
where:
Base-Base interactions energy: -371.535
where: short stacking energy: -148.720
Base-Backbone interact. energy: -0.486
local terms energy: -155.591672
where:
bonds (distance) C4'-P energy: -27.303
bonds (distance) P-C4' energy: -31.378
flat angles C4'-P-C4' energy: -28.799
flat angles P-C4'-P energy: -22.324
tors. eta vs tors. theta energy: -45.787
Dist. restrs. and SS energy: 0.726 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 164
Temperature: 1.200000
Total energy: -502.577743 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.577743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.355624 (E_RNA)
where:
Base-Base interactions energy: -361.249
where: short stacking energy: -146.196
Base-Backbone interact. energy: -0.027
local terms energy: -144.751143
where:
bonds (distance) C4'-P energy: -19.900
bonds (distance) P-C4' energy: -28.256
flat angles C4'-P-C4' energy: -32.787
flat angles P-C4'-P energy: -21.790
tors. eta vs tors. theta energy: -42.019
Dist. restrs. and SS energy: 0.778 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.671 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 164
Temperature: 1.250000
Total energy: -462.099470 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -462.099470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -463.298043 (E_RNA)
where:
Base-Base interactions energy: -326.458
where: short stacking energy: -124.539
Base-Backbone interact. energy: 1.912
local terms energy: -138.752162
where:
bonds (distance) C4'-P energy: -21.152
bonds (distance) P-C4' energy: -25.020
flat angles C4'-P-C4' energy: -32.525
flat angles P-C4'-P energy: -23.675
tors. eta vs tors. theta energy: -36.382
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: 9, replica: 10
=====================================
Write number: 164
Temperature: 1.300000
Total energy: -484.354643 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -484.354643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -484.615297 (E_RNA)
where:
Base-Base interactions energy: -360.037
where: short stacking energy: -140.287
Base-Backbone interact. energy: -0.043
local terms energy: -124.535570
where:
bonds (distance) C4'-P energy: -21.817
bonds (distance) P-C4' energy: -15.345
flat angles C4'-P-C4' energy: -28.143
flat angles P-C4'-P energy: -20.157
tors. eta vs tors. theta energy: -39.074
Dist. restrs. and SS energy: 0.261 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 164
Temperature: 1.350000
Total energy: -420.401256 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -420.401256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -423.726090 (E_RNA)
where:
Base-Base interactions energy: -305.059
where: short stacking energy: -107.663
Base-Backbone interact. energy: 1.903
local terms energy: -120.569809
where:
bonds (distance) C4'-P energy: -20.836
bonds (distance) P-C4' energy: -27.076
flat angles C4'-P-C4' energy: -26.772
flat angles P-C4'-P energy: -19.169
tors. eta vs tors. theta energy: -26.716
Dist. restrs. and SS energy: 3.325 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 165
Temperature: 0.900000
Total energy: -566.169875 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -566.169875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -566.351312 (E_RNA)
where:
Base-Base interactions energy: -405.716
where: short stacking energy: -163.810
Base-Backbone interact. energy: -0.042
local terms energy: -160.593267
where:
bonds (distance) C4'-P energy: -25.482
bonds (distance) P-C4' energy: -25.558
flat angles C4'-P-C4' energy: -34.013
flat angles P-C4'-P energy: -24.842
tors. eta vs tors. theta energy: -50.698
Dist. restrs. and SS energy: 0.181 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 165
Temperature: 0.950000
Total energy: -549.371930 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.371930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.536081 (E_RNA)
where:
Base-Base interactions energy: -395.812
where: short stacking energy: -157.982
Base-Backbone interact. energy: -0.001
local terms energy: -153.723048
where:
bonds (distance) C4'-P energy: -26.765
bonds (distance) P-C4' energy: -26.306
flat angles C4'-P-C4' energy: -31.050
flat angles P-C4'-P energy: -23.000
tors. eta vs tors. theta energy: -46.602
Dist. restrs. and SS energy: 0.164 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 165
Temperature: 1.000000
Total energy: -544.679555 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.679555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.048646 (E_RNA)
where:
Base-Base interactions energy: -386.220
where: short stacking energy: -153.909
Base-Backbone interact. energy: -0.004
local terms energy: -158.824778
where:
bonds (distance) C4'-P energy: -24.708
bonds (distance) P-C4' energy: -26.303
flat angles C4'-P-C4' energy: -34.246
flat angles P-C4'-P energy: -22.907
tors. eta vs tors. theta energy: -50.662
Dist. restrs. and SS energy: 0.369 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 165
Temperature: 1.050000
Total energy: -531.176152 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.176152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.237664 (E_RNA)
where:
Base-Base interactions energy: -386.666
where: short stacking energy: -149.925
Base-Backbone interact. energy: -0.012
local terms energy: -144.624211
where:
bonds (distance) C4'-P energy: -26.819
bonds (distance) P-C4' energy: -20.984
flat angles C4'-P-C4' energy: -31.323
flat angles P-C4'-P energy: -20.174
tors. eta vs tors. theta energy: -45.325
Dist. restrs. and SS energy: 0.062 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.065 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 165
Temperature: 1.100000
Total energy: -526.060388 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.060388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.350825 (E_RNA)
where:
Base-Base interactions energy: -372.004
where: short stacking energy: -141.288
Base-Backbone interact. energy: -0.016
local terms energy: -154.331136
where:
bonds (distance) C4'-P energy: -25.113
bonds (distance) P-C4' energy: -30.228
flat angles C4'-P-C4' energy: -32.308
flat angles P-C4'-P energy: -20.929
tors. eta vs tors. theta energy: -45.753
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: 6, replica: 7
=====================================
Write number: 165
Temperature: 1.150000
Total energy: -527.005945 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.005945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.236564 (E_RNA)
where:
Base-Base interactions energy: -382.420
where: short stacking energy: -142.233
Base-Backbone interact. energy: -0.042
local terms energy: -144.774768
where:
bonds (distance) C4'-P energy: -21.141
bonds (distance) P-C4' energy: -26.783
flat angles C4'-P-C4' energy: -29.863
flat angles P-C4'-P energy: -20.705
tors. eta vs tors. theta energy: -46.283
Dist. restrs. and SS energy: 0.231 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 165
Temperature: 1.200000
Total energy: -499.093701 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.093701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.348482 (E_RNA)
where:
Base-Base interactions energy: -357.438
where: short stacking energy: -138.434
Base-Backbone interact. energy: 1.035
local terms energy: -145.685762
where:
bonds (distance) C4'-P energy: -29.863
bonds (distance) P-C4' energy: -26.473
flat angles C4'-P-C4' energy: -27.775
flat angles P-C4'-P energy: -18.441
tors. eta vs tors. theta energy: -43.134
Dist. restrs. and SS energy: 0.255 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.740 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 165
Temperature: 1.250000
Total energy: -494.978795 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -494.978795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -495.118975 (E_RNA)
where:
Base-Base interactions energy: -356.265
where: short stacking energy: -134.531
Base-Backbone interact. energy: -0.622
local terms energy: -138.231424
where:
bonds (distance) C4'-P energy: -23.714
bonds (distance) P-C4' energy: -25.056
flat angles C4'-P-C4' energy: -27.555
flat angles P-C4'-P energy: -19.834
tors. eta vs tors. theta energy: -42.073
Dist. restrs. and SS energy: 0.140 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 165
Temperature: 1.300000
Total energy: -434.523338 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -434.523338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -435.808142 (E_RNA)
where:
Base-Base interactions energy: -319.374
where: short stacking energy: -106.094
Base-Backbone interact. energy: -0.793
local terms energy: -115.640987
where:
bonds (distance) C4'-P energy: -21.312
bonds (distance) P-C4' energy: -24.708
flat angles C4'-P-C4' energy: -27.541
flat angles P-C4'-P energy: -13.408
tors. eta vs tors. theta energy: -28.672
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: 10, replica: 8
=====================================
Write number: 165
Temperature: 1.350000
Total energy: -420.621518 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -420.621518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -422.948330 (E_RNA)
where:
Base-Base interactions energy: -323.754
where: short stacking energy: -118.454
Base-Backbone interact. energy: 1.365
local terms energy: -100.560102
where:
bonds (distance) C4'-P energy: -19.396
bonds (distance) P-C4' energy: -19.836
flat angles C4'-P-C4' energy: -20.576
flat angles P-C4'-P energy: -11.479
tors. eta vs tors. theta energy: -29.273
Dist. restrs. and SS energy: 2.327 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 166
Temperature: 0.900000
Total energy: -565.078326 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.078326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.374716 (E_RNA)
where:
Base-Base interactions energy: -397.848
where: short stacking energy: -158.522
Base-Backbone interact. energy: -0.009
local terms energy: -167.517776
where:
bonds (distance) C4'-P energy: -29.788
bonds (distance) P-C4' energy: -26.126
flat angles C4'-P-C4' energy: -35.206
flat angles P-C4'-P energy: -24.887
tors. eta vs tors. theta energy: -51.511
Dist. restrs. and SS energy: 0.296 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 166
Temperature: 0.950000
Total energy: -547.918963 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.918963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.130088 (E_RNA)
where:
Base-Base interactions energy: -400.021
where: short stacking energy: -159.280
Base-Backbone interact. energy: -0.056
local terms energy: -148.052580
where:
bonds (distance) C4'-P energy: -27.203
bonds (distance) P-C4' energy: -28.006
flat angles C4'-P-C4' energy: -29.507
flat angles P-C4'-P energy: -16.621
tors. eta vs tors. theta energy: -46.716
Dist. restrs. and SS energy: 0.211 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 166
Temperature: 1.000000
Total energy: -544.685493 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.685493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.118268 (E_RNA)
where:
Base-Base interactions energy: -385.737
where: short stacking energy: -154.717
Base-Backbone interact. energy: -0.006
local terms energy: -159.375479
where:
bonds (distance) C4'-P energy: -28.056
bonds (distance) P-C4' energy: -28.067
flat angles C4'-P-C4' energy: -28.711
flat angles P-C4'-P energy: -24.477
tors. eta vs tors. theta energy: -50.064
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: 4
=====================================
Write number: 166
Temperature: 1.050000
Total energy: -538.402650 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.402650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.680699 (E_RNA)
where:
Base-Base interactions energy: -387.916
where: short stacking energy: -156.250
Base-Backbone interact. energy: -0.089
local terms energy: -150.676222
where:
bonds (distance) C4'-P energy: -27.347
bonds (distance) P-C4' energy: -19.107
flat angles C4'-P-C4' energy: -28.825
flat angles P-C4'-P energy: -26.041
tors. eta vs tors. theta energy: -49.357
Dist. restrs. and SS energy: 0.278 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 166
Temperature: 1.100000
Total energy: -526.863075 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.863075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.999196 (E_RNA)
where:
Base-Base interactions energy: -378.399
where: short stacking energy: -147.808
Base-Backbone interact. energy: -0.082
local terms energy: -148.518208
where:
bonds (distance) C4'-P energy: -24.985
bonds (distance) P-C4' energy: -24.193
flat angles C4'-P-C4' energy: -30.442
flat angles P-C4'-P energy: -23.823
tors. eta vs tors. theta energy: -45.076
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: 6, replica: 7
=====================================
Write number: 166
Temperature: 1.150000
Total energy: -527.769147 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.769147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.095977 (E_RNA)
where:
Base-Base interactions energy: -384.119
where: short stacking energy: -150.084
Base-Backbone interact. energy: -0.033
local terms energy: -143.943860
where:
bonds (distance) C4'-P energy: -19.863
bonds (distance) P-C4' energy: -27.884
flat angles C4'-P-C4' energy: -25.042
flat angles P-C4'-P energy: -23.838
tors. eta vs tors. theta energy: -47.317
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: 10
=====================================
Write number: 166
Temperature: 1.200000
Total energy: -507.333546 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.333546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.723323 (E_RNA)
where:
Base-Base interactions energy: -364.114
where: short stacking energy: -137.719
Base-Backbone interact. energy: -0.007
local terms energy: -143.603134
where:
bonds (distance) C4'-P energy: -28.325
bonds (distance) P-C4' energy: -25.501
flat angles C4'-P-C4' energy: -28.605
flat angles P-C4'-P energy: -16.331
tors. eta vs tors. theta energy: -44.841
Dist. restrs. and SS energy: 0.390 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 166
Temperature: 1.250000
Total energy: -510.294685 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.294685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.681468 (E_RNA)
where:
Base-Base interactions energy: -372.714
where: short stacking energy: -149.061
Base-Backbone interact. energy: -0.003
local terms energy: -138.555707
where:
bonds (distance) C4'-P energy: -21.808
bonds (distance) P-C4' energy: -24.144
flat angles C4'-P-C4' energy: -27.369
flat angles P-C4'-P energy: -20.129
tors. eta vs tors. theta energy: -45.105
Dist. restrs. and SS energy: 0.387 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.591 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 166
Temperature: 1.300000
Total energy: -453.929388 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -453.929388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -455.050905 (E_RNA)
where:
Base-Base interactions energy: -331.917
where: short stacking energy: -125.763
Base-Backbone interact. energy: -1.611
local terms energy: -121.522380
where:
bonds (distance) C4'-P energy: -26.065
bonds (distance) P-C4' energy: -15.601
flat angles C4'-P-C4' energy: -27.522
flat angles P-C4'-P energy: -16.044
tors. eta vs tors. theta energy: -36.291
Dist. restrs. and SS energy: 1.122 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 166
Temperature: 1.350000
Total energy: -418.463628 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -418.463628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -420.922237 (E_RNA)
where:
Base-Base interactions energy: -312.465
where: short stacking energy: -115.790
Base-Backbone interact. energy: 5.917
local terms energy: -114.373833
where:
bonds (distance) C4'-P energy: -21.893
bonds (distance) P-C4' energy: -26.197
flat angles C4'-P-C4' energy: -20.358
flat angles P-C4'-P energy: -15.642
tors. eta vs tors. theta energy: -30.285
Dist. restrs. and SS energy: 2.459 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 167
Temperature: 0.900000
Total energy: -565.443486 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.443486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.624850 (E_RNA)
where:
Base-Base interactions energy: -396.447
where: short stacking energy: -159.828
Base-Backbone interact. energy: -0.001
local terms energy: -169.177676
where:
bonds (distance) C4'-P energy: -28.376
bonds (distance) P-C4' energy: -29.233
flat angles C4'-P-C4' energy: -32.642
flat angles P-C4'-P energy: -27.059
tors. eta vs tors. theta energy: -51.867
Dist. restrs. and SS energy: 0.181 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 167
Temperature: 0.950000
Total energy: -553.876902 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.876902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.928515 (E_RNA)
where:
Base-Base interactions energy: -398.115
where: short stacking energy: -157.925
Base-Backbone interact. energy: -0.042
local terms energy: -155.772096
where:
bonds (distance) C4'-P energy: -27.340
bonds (distance) P-C4' energy: -28.397
flat angles C4'-P-C4' energy: -29.412
flat angles P-C4'-P energy: -19.519
tors. eta vs tors. theta energy: -51.103
Dist. restrs. and SS energy: 0.052 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 167
Temperature: 1.000000
Total energy: -541.727097 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.727097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.081469 (E_RNA)
where:
Base-Base interactions energy: -391.101
where: short stacking energy: -155.197
Base-Backbone interact. energy: -0.022
local terms energy: -150.959106
where:
bonds (distance) C4'-P energy: -24.351
bonds (distance) P-C4' energy: -22.419
flat angles C4'-P-C4' energy: -32.837
flat angles P-C4'-P energy: -20.861
tors. eta vs tors. theta energy: -50.491
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: 4
=====================================
Write number: 167
Temperature: 1.050000
Total energy: -545.815514 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.815514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.526669 (E_RNA)
where:
Base-Base interactions energy: -392.923
where: short stacking energy: -160.544
Base-Backbone interact. energy: -0.000
local terms energy: -153.886353
where:
bonds (distance) C4'-P energy: -18.939
bonds (distance) P-C4' energy: -30.931
flat angles C4'-P-C4' energy: -32.522
flat angles P-C4'-P energy: -26.524
tors. eta vs tors. theta energy: -44.970
Dist. restrs. and SS energy: 0.711 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.283 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 167
Temperature: 1.100000
Total energy: -522.306715 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.306715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.634240 (E_RNA)
where:
Base-Base interactions energy: -382.493
where: short stacking energy: -149.367
Base-Backbone interact. energy: -0.307
local terms energy: -139.835102
where:
bonds (distance) C4'-P energy: -23.407
bonds (distance) P-C4' energy: -21.029
flat angles C4'-P-C4' energy: -27.547
flat angles P-C4'-P energy: -20.500
tors. eta vs tors. theta energy: -47.352
Dist. restrs. and SS energy: 0.328 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 167
Temperature: 1.150000
Total energy: -523.288965 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.288965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.502998 (E_RNA)
where:
Base-Base interactions energy: -365.329
where: short stacking energy: -138.048
Base-Backbone interact. energy: -0.081
local terms energy: -158.093011
where:
bonds (distance) C4'-P energy: -29.342
bonds (distance) P-C4' energy: -33.359
flat angles C4'-P-C4' energy: -30.553
flat angles P-C4'-P energy: -19.836
tors. eta vs tors. theta energy: -45.003
Dist. restrs. and SS energy: 0.214 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 167
Temperature: 1.200000
Total energy: -510.579813 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.579813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.995202 (E_RNA)
where:
Base-Base interactions energy: -381.762
where: short stacking energy: -143.337
Base-Backbone interact. energy: -0.015
local terms energy: -129.218149
where:
bonds (distance) C4'-P energy: -16.948
bonds (distance) P-C4' energy: -20.738
flat angles C4'-P-C4' energy: -27.759
flat angles P-C4'-P energy: -16.412
tors. eta vs tors. theta energy: -47.361
Dist. restrs. and SS energy: 0.415 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 167
Temperature: 1.250000
Total energy: -470.105671 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -470.105671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -470.795302 (E_RNA)
where:
Base-Base interactions energy: -342.637
where: short stacking energy: -126.349
Base-Backbone interact. energy: -0.945
local terms energy: -127.213312
where:
bonds (distance) C4'-P energy: -19.077
bonds (distance) P-C4' energy: -23.995
flat angles C4'-P-C4' energy: -25.721
flat angles P-C4'-P energy: -23.047
tors. eta vs tors. theta energy: -35.373
Dist. restrs. and SS energy: 0.690 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 167
Temperature: 1.300000
Total energy: -507.947954 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.947954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.520628 (E_RNA)
where:
Base-Base interactions energy: -365.042
where: short stacking energy: -140.422
Base-Backbone interact. energy: -0.016
local terms energy: -143.462863
where:
bonds (distance) C4'-P energy: -23.826
bonds (distance) P-C4' energy: -30.694
flat angles C4'-P-C4' energy: -21.452
flat angles P-C4'-P energy: -23.414
tors. eta vs tors. theta energy: -44.077
Dist. restrs. and SS energy: 0.573 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 167
Temperature: 1.350000
Total energy: -423.519468 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -423.519468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -425.367144 (E_RNA)
where:
Base-Base interactions energy: -307.948
where: short stacking energy: -114.282
Base-Backbone interact. energy: -0.063
local terms energy: -117.356389
where:
bonds (distance) C4'-P energy: -22.244
bonds (distance) P-C4' energy: -17.857
flat angles C4'-P-C4' energy: -24.727
flat angles P-C4'-P energy: -20.150
tors. eta vs tors. theta energy: -32.378
Dist. restrs. and SS energy: 1.848 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 168
Temperature: 0.900000
Total energy: -559.869852 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.869852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.912060 (E_RNA)
where:
Base-Base interactions energy: -388.540
where: short stacking energy: -155.040
Base-Backbone interact. energy: -0.027
local terms energy: -173.730350
where:
bonds (distance) C4'-P energy: -30.570
bonds (distance) P-C4' energy: -34.065
flat angles C4'-P-C4' energy: -33.926
flat angles P-C4'-P energy: -25.829
tors. eta vs tors. theta energy: -49.341
Dist. restrs. and SS energy: 0.042 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.386 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 168
Temperature: 0.950000
Total energy: -561.149145 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.149145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.347216 (E_RNA)
where:
Base-Base interactions energy: -392.259
where: short stacking energy: -149.460
Base-Backbone interact. energy: -0.001
local terms energy: -169.086565
where:
bonds (distance) C4'-P energy: -26.534
bonds (distance) P-C4' energy: -30.711
flat angles C4'-P-C4' energy: -35.021
flat angles P-C4'-P energy: -27.046
tors. eta vs tors. theta energy: -49.773
Dist. restrs. and SS energy: 0.198 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 168
Temperature: 1.000000
Total energy: -534.289424 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.289424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.669600 (E_RNA)
where:
Base-Base interactions energy: -387.509
where: short stacking energy: -157.944
Base-Backbone interact. energy: -0.001
local terms energy: -147.758654
where:
bonds (distance) C4'-P energy: -26.863
bonds (distance) P-C4' energy: -22.685
flat angles C4'-P-C4' energy: -30.274
flat angles P-C4'-P energy: -19.611
tors. eta vs tors. theta energy: -48.326
Dist. restrs. and SS energy: 0.380 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.600 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 168
Temperature: 1.050000
Total energy: -547.369661 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.369661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.427927 (E_RNA)
where:
Base-Base interactions energy: -392.251
where: short stacking energy: -152.640
Base-Backbone interact. energy: -0.002
local terms energy: -155.883650
where:
bonds (distance) C4'-P energy: -26.018
bonds (distance) P-C4' energy: -27.546
flat angles C4'-P-C4' energy: -28.059
flat angles P-C4'-P energy: -24.721
tors. eta vs tors. theta energy: -49.540
Dist. restrs. and SS energy: 0.058 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.708 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 168
Temperature: 1.100000
Total energy: -531.490986 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.490986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.613696 (E_RNA)
where:
Base-Base interactions energy: -383.937
where: short stacking energy: -152.519
Base-Backbone interact. energy: -0.006
local terms energy: -147.671276
where:
bonds (distance) C4'-P energy: -28.420
bonds (distance) P-C4' energy: -21.122
flat angles C4'-P-C4' energy: -28.627
flat angles P-C4'-P energy: -19.493
tors. eta vs tors. theta energy: -50.010
Dist. restrs. and SS energy: 0.123 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 168
Temperature: 1.150000
Total energy: -521.930595 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.930595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.112535 (E_RNA)
where:
Base-Base interactions energy: -383.014
where: short stacking energy: -148.199
Base-Backbone interact. energy: -0.019
local terms energy: -139.079234
where:
bonds (distance) C4'-P energy: -17.417
bonds (distance) P-C4' energy: -28.395
flat angles C4'-P-C4' energy: -27.702
flat angles P-C4'-P energy: -18.618
tors. eta vs tors. theta energy: -46.947
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: 10
=====================================
Write number: 168
Temperature: 1.200000
Total energy: -518.030649 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.030649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.551386 (E_RNA)
where:
Base-Base interactions energy: -368.123
where: short stacking energy: -139.821
Base-Backbone interact. energy: -0.050
local terms energy: -150.378304
where:
bonds (distance) C4'-P energy: -27.121
bonds (distance) P-C4' energy: -27.768
flat angles C4'-P-C4' energy: -30.981
flat angles P-C4'-P energy: -15.636
tors. eta vs tors. theta energy: -48.872
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: 8, replica: 5
=====================================
Write number: 168
Temperature: 1.250000
Total energy: -462.517933 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -462.517933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -463.389992 (E_RNA)
where:
Base-Base interactions energy: -329.683
where: short stacking energy: -122.593
Base-Backbone interact. energy: -1.321
local terms energy: -132.385273
where:
bonds (distance) C4'-P energy: -26.111
bonds (distance) P-C4' energy: -23.627
flat angles C4'-P-C4' energy: -28.697
flat angles P-C4'-P energy: -18.622
tors. eta vs tors. theta energy: -35.328
Dist. restrs. and SS energy: 0.872 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 168
Temperature: 1.300000
Total energy: -435.842870 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -435.842870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -437.958507 (E_RNA)
where:
Base-Base interactions energy: -308.909
where: short stacking energy: -112.514
Base-Backbone interact. energy: 3.210
local terms energy: -132.259587
where:
bonds (distance) C4'-P energy: -24.302
bonds (distance) P-C4' energy: -29.382
flat angles C4'-P-C4' energy: -24.715
flat angles P-C4'-P energy: -23.217
tors. eta vs tors. theta energy: -30.643
Dist. restrs. and SS energy: 2.116 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 168
Temperature: 1.350000
Total energy: -483.706783 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -483.706783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -484.017382 (E_RNA)
where:
Base-Base interactions energy: -363.418
where: short stacking energy: -144.404
Base-Backbone interact. energy: -0.003
local terms energy: -120.596393
where:
bonds (distance) C4'-P energy: -20.172
bonds (distance) P-C4' energy: -14.908
flat angles C4'-P-C4' energy: -28.820
flat angles P-C4'-P energy: -15.832
tors. eta vs tors. theta energy: -40.864
Dist. restrs. and SS energy: 0.311 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 169
Temperature: 0.900000
Total energy: -563.161866 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.161866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.637300 (E_RNA)
where:
Base-Base interactions energy: -406.601
where: short stacking energy: -164.138
Base-Backbone interact. energy: -0.007
local terms energy: -157.279976
where:
bonds (distance) C4'-P energy: -23.273
bonds (distance) P-C4' energy: -24.973
flat angles C4'-P-C4' energy: -35.196
flat angles P-C4'-P energy: -22.001
tors. eta vs tors. theta energy: -51.837
Dist. restrs. and SS energy: 0.475 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.251 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 169
Temperature: 0.950000
Total energy: -556.067590 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.067590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.179419 (E_RNA)
where:
Base-Base interactions energy: -397.739
where: short stacking energy: -154.964
Base-Backbone interact. energy: -0.249
local terms energy: -158.191166
where:
bonds (distance) C4'-P energy: -24.077
bonds (distance) P-C4' energy: -28.172
flat angles C4'-P-C4' energy: -30.479
flat angles P-C4'-P energy: -26.628
tors. eta vs tors. theta energy: -48.836
Dist. restrs. and SS energy: 0.112 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 169
Temperature: 1.000000
Total energy: -533.013345 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.013345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.217271 (E_RNA)
where:
Base-Base interactions energy: -384.936
where: short stacking energy: -154.637
Base-Backbone interact. energy: -0.387
local terms energy: -147.894126
where:
bonds (distance) C4'-P energy: -19.458
bonds (distance) P-C4' energy: -31.642
flat angles C4'-P-C4' energy: -29.671
flat angles P-C4'-P energy: -21.014
tors. eta vs tors. theta energy: -46.109
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: 4, replica: 2
=====================================
Write number: 169
Temperature: 1.050000
Total energy: -543.999815 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.999815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.253152 (E_RNA)
where:
Base-Base interactions energy: -388.278
where: short stacking energy: -151.410
Base-Backbone interact. energy: -0.001
local terms energy: -155.974018
where:
bonds (distance) C4'-P energy: -23.539
bonds (distance) P-C4' energy: -31.746
flat angles C4'-P-C4' energy: -29.392
flat angles P-C4'-P energy: -23.604
tors. eta vs tors. theta energy: -47.692
Dist. restrs. and SS energy: 0.253 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 169
Temperature: 1.100000
Total energy: -532.741446 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.741446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.042808 (E_RNA)
where:
Base-Base interactions energy: -388.713
where: short stacking energy: -152.821
Base-Backbone interact. energy: -0.001
local terms energy: -146.922205
where:
bonds (distance) C4'-P energy: -21.528
bonds (distance) P-C4' energy: -24.156
flat angles C4'-P-C4' energy: -31.602
flat angles P-C4'-P energy: -24.541
tors. eta vs tors. theta energy: -45.095
Dist. restrs. and SS energy: 0.301 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.593 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 169
Temperature: 1.150000
Total energy: -499.789521 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.789521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.294685 (E_RNA)
where:
Base-Base interactions energy: -363.532
where: short stacking energy: -143.404
Base-Backbone interact. energy: -0.068
local terms energy: -136.694911
where:
bonds (distance) C4'-P energy: -23.265
bonds (distance) P-C4' energy: -24.324
flat angles C4'-P-C4' energy: -23.718
flat angles P-C4'-P energy: -19.315
tors. eta vs tors. theta energy: -46.073
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: 7
=====================================
Write number: 169
Temperature: 1.200000
Total energy: -513.352089 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.352089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.636478 (E_RNA)
where:
Base-Base interactions energy: -370.833
where: short stacking energy: -138.157
Base-Backbone interact. energy: -0.100
local terms energy: -143.718368
where:
bonds (distance) C4'-P energy: -21.988
bonds (distance) P-C4' energy: -30.871
flat angles C4'-P-C4' energy: -27.061
flat angles P-C4'-P energy: -22.183
tors. eta vs tors. theta energy: -41.615
Dist. restrs. and SS energy: 0.284 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.015 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 169
Temperature: 1.250000
Total energy: -448.402749 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -448.402749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -450.711335 (E_RNA)
where:
Base-Base interactions energy: -324.848
where: short stacking energy: -120.985
Base-Backbone interact. energy: 1.249
local terms energy: -127.112430
where:
bonds (distance) C4'-P energy: -20.541
bonds (distance) P-C4' energy: -28.534
flat angles C4'-P-C4' energy: -27.260
flat angles P-C4'-P energy: -22.024
tors. eta vs tors. theta energy: -28.753
Dist. restrs. and SS energy: 2.309 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 169
Temperature: 1.300000
Total energy: -425.017595 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -425.017595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -429.034794 (E_RNA)
where:
Base-Base interactions energy: -315.306
where: short stacking energy: -116.619
Base-Backbone interact. energy: 1.252
local terms energy: -114.980864
where:
bonds (distance) C4'-P energy: -15.672
bonds (distance) P-C4' energy: -20.155
flat angles C4'-P-C4' energy: -27.419
flat angles P-C4'-P energy: -17.398
tors. eta vs tors. theta energy: -34.336
Dist. restrs. and SS energy: 4.017 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 169
Temperature: 1.350000
Total energy: -492.210709 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -492.210709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -492.667297 (E_RNA)
where:
Base-Base interactions energy: -361.073
where: short stacking energy: -135.696
Base-Backbone interact. energy: -0.089
local terms energy: -131.505518
where:
bonds (distance) C4'-P energy: -21.498
bonds (distance) P-C4' energy: -29.739
flat angles C4'-P-C4' energy: -21.887
flat angles P-C4'-P energy: -20.086
tors. eta vs tors. theta energy: -38.295
Dist. restrs. and SS energy: 0.457 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 170
Temperature: 0.900000
Total energy: -571.300524 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -571.300524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -571.388199 (E_RNA)
where:
Base-Base interactions energy: -407.220
where: short stacking energy: -159.926
Base-Backbone interact. energy: -0.131
local terms energy: -165.598643
where:
bonds (distance) C4'-P energy: -22.594
bonds (distance) P-C4' energy: -31.941
flat angles C4'-P-C4' energy: -36.002
flat angles P-C4'-P energy: -23.418
tors. eta vs tors. theta energy: -51.644
Dist. restrs. and SS energy: 0.088 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.561 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 170
Temperature: 0.950000
Total energy: -557.822144 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.822144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.235924 (E_RNA)
where:
Base-Base interactions energy: -392.400
where: short stacking energy: -156.711
Base-Backbone interact. energy: -0.001
local terms energy: -165.835077
where:
bonds (distance) C4'-P energy: -26.149
bonds (distance) P-C4' energy: -30.739
flat angles C4'-P-C4' energy: -30.776
flat angles P-C4'-P energy: -26.205
tors. eta vs tors. theta energy: -51.967
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: 3, replica: 2
=====================================
Write number: 170
Temperature: 1.000000
Total energy: -562.171810 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.171810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.332706 (E_RNA)
where:
Base-Base interactions energy: -405.381
where: short stacking energy: -160.687
Base-Backbone interact. energy: -0.010
local terms energy: -157.005670
where:
bonds (distance) C4'-P energy: -25.398
bonds (distance) P-C4' energy: -30.709
flat angles C4'-P-C4' energy: -30.868
flat angles P-C4'-P energy: -20.944
tors. eta vs tors. theta energy: -49.086
Dist. restrs. and SS energy: 0.161 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.064 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 170
Temperature: 1.050000
Total energy: -538.653978 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.653978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.066730 (E_RNA)
where:
Base-Base interactions energy: -387.650
where: short stacking energy: -150.213
Base-Backbone interact. energy: -0.008
local terms energy: -151.408887
where:
bonds (distance) C4'-P energy: -24.901
bonds (distance) P-C4' energy: -22.526
flat angles C4'-P-C4' energy: -31.523
flat angles P-C4'-P energy: -23.130
tors. eta vs tors. theta energy: -49.329
Dist. restrs. and SS energy: 0.413 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 170
Temperature: 1.100000
Total energy: -521.809778 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.809778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.098067 (E_RNA)
where:
Base-Base interactions energy: -378.897
where: short stacking energy: -150.007
Base-Backbone interact. energy: -0.007
local terms energy: -143.193972
where:
bonds (distance) C4'-P energy: -22.090
bonds (distance) P-C4' energy: -27.043
flat angles C4'-P-C4' energy: -25.636
flat angles P-C4'-P energy: -21.611
tors. eta vs tors. theta energy: -46.813
Dist. restrs. and SS energy: 0.288 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 170
Temperature: 1.150000
Total energy: -507.163107 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.163107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.827443 (E_RNA)
where:
Base-Base interactions energy: -364.362
where: short stacking energy: -141.952
Base-Backbone interact. energy: -0.005
local terms energy: -143.460570
where:
bonds (distance) C4'-P energy: -26.471
bonds (distance) P-C4' energy: -27.021
flat angles C4'-P-C4' energy: -26.362
flat angles P-C4'-P energy: -20.719
tors. eta vs tors. theta energy: -42.887
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: 7
=====================================
Write number: 170
Temperature: 1.200000
Total energy: -513.810623 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.810623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.153185 (E_RNA)
where:
Base-Base interactions energy: -365.509
where: short stacking energy: -136.824
Base-Backbone interact. energy: -0.003
local terms energy: -148.641287
where:
bonds (distance) C4'-P energy: -26.447
bonds (distance) P-C4' energy: -27.127
flat angles C4'-P-C4' energy: -31.370
flat angles P-C4'-P energy: -20.800
tors. eta vs tors. theta energy: -42.896
Dist. restrs. and SS energy: 0.343 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 170
Temperature: 1.250000
Total energy: -423.358819 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -423.358819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -425.123734 (E_RNA)
where:
Base-Base interactions energy: -311.538
where: short stacking energy: -107.994
Base-Backbone interact. energy: 0.813
local terms energy: -114.399058
where:
bonds (distance) C4'-P energy: -18.503
bonds (distance) P-C4' energy: -23.424
flat angles C4'-P-C4' energy: -24.076
flat angles P-C4'-P energy: -18.523
tors. eta vs tors. theta energy: -29.873
Dist. restrs. and SS energy: 1.765 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 170
Temperature: 1.300000
Total energy: -485.319881 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -485.319881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -485.948222 (E_RNA)
where:
Base-Base interactions energy: -347.345
where: short stacking energy: -126.904
Base-Backbone interact. energy: -0.921
local terms energy: -137.682283
where:
bonds (distance) C4'-P energy: -26.494
bonds (distance) P-C4' energy: -23.098
flat angles C4'-P-C4' energy: -27.122
flat angles P-C4'-P energy: -21.513
tors. eta vs tors. theta energy: -39.454
Dist. restrs. and SS energy: 0.628 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 170
Temperature: 1.350000
Total energy: -437.125943 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -437.125943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -438.871395 (E_RNA)
where:
Base-Base interactions energy: -325.079
where: short stacking energy: -118.291
Base-Backbone interact. energy: -1.289
local terms energy: -112.504145
where:
bonds (distance) C4'-P energy: -19.633
bonds (distance) P-C4' energy: -15.986
flat angles C4'-P-C4' energy: -25.862
flat angles P-C4'-P energy: -15.304
tors. eta vs tors. theta energy: -35.720
Dist. restrs. and SS energy: 1.745 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 171
Temperature: 0.900000
Total energy: -564.111279 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -564.111279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -564.493437 (E_RNA)
where:
Base-Base interactions energy: -397.080
where: short stacking energy: -163.797
Base-Backbone interact. energy: -0.420
local terms energy: -167.650203
where:
bonds (distance) C4'-P energy: -30.613
bonds (distance) P-C4' energy: -29.283
flat angles C4'-P-C4' energy: -33.669
flat angles P-C4'-P energy: -22.844
tors. eta vs tors. theta energy: -51.242
Dist. restrs. and SS energy: 0.382 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.657 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 171
Temperature: 0.950000
Total energy: -548.174233 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.174233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.448131 (E_RNA)
where:
Base-Base interactions energy: -400.149
where: short stacking energy: -163.495
Base-Backbone interact. energy: -0.003
local terms energy: -149.181778
where:
bonds (distance) C4'-P energy: -25.035
bonds (distance) P-C4' energy: -24.362
flat angles C4'-P-C4' energy: -29.133
flat angles P-C4'-P energy: -22.437
tors. eta vs tors. theta energy: -48.215
Dist. restrs. and SS energy: 0.274 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.886 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 171
Temperature: 1.000000
Total energy: -545.171451 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.171451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.667801 (E_RNA)
where:
Base-Base interactions energy: -385.682
where: short stacking energy: -154.174
Base-Backbone interact. energy: -0.242
local terms energy: -159.743210
where:
bonds (distance) C4'-P energy: -25.361
bonds (distance) P-C4' energy: -29.150
flat angles C4'-P-C4' energy: -34.629
flat angles P-C4'-P energy: -22.132
tors. eta vs tors. theta energy: -48.471
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: 4
=====================================
Write number: 171
Temperature: 1.050000
Total energy: -529.762183 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.762183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.928413 (E_RNA)
where:
Base-Base interactions energy: -380.294
where: short stacking energy: -150.610
Base-Backbone interact. energy: -0.002
local terms energy: -149.683897
where:
bonds (distance) C4'-P energy: -25.180
bonds (distance) P-C4' energy: -29.889
flat angles C4'-P-C4' energy: -25.782
flat angles P-C4'-P energy: -20.178
tors. eta vs tors. theta energy: -48.654
Dist. restrs. and SS energy: 0.166 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.051 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 171
Temperature: 1.100000
Total energy: -529.828578 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.828578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.099929 (E_RNA)
where:
Base-Base interactions energy: -389.227
where: short stacking energy: -158.665
Base-Backbone interact. energy: -0.002
local terms energy: -140.871270
where:
bonds (distance) C4'-P energy: -17.205
bonds (distance) P-C4' energy: -28.000
flat angles C4'-P-C4' energy: -29.766
flat angles P-C4'-P energy: -16.470
tors. eta vs tors. theta energy: -49.430
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: 7
=====================================
Write number: 171
Temperature: 1.150000
Total energy: -519.180849 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.180849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.846030 (E_RNA)
where:
Base-Base interactions energy: -371.497
where: short stacking energy: -143.854
Base-Backbone interact. energy: -0.054
local terms energy: -148.539485
where:
bonds (distance) C4'-P energy: -19.415
bonds (distance) P-C4' energy: -31.869
flat angles C4'-P-C4' energy: -28.853
flat angles P-C4'-P energy: -25.253
tors. eta vs tors. theta energy: -43.149
Dist. restrs. and SS energy: 0.665 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.244 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 171
Temperature: 1.200000
Total energy: -503.681704 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.681704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.273233 (E_RNA)
where:
Base-Base interactions energy: -377.536
where: short stacking energy: -149.005
Base-Backbone interact. energy: -0.033
local terms energy: -126.704167
where:
bonds (distance) C4'-P energy: -18.576
bonds (distance) P-C4' energy: -21.582
flat angles C4'-P-C4' energy: -29.754
flat angles P-C4'-P energy: -16.517
tors. eta vs tors. theta energy: -40.275
Dist. restrs. and SS energy: 0.592 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 171
Temperature: 1.250000
Total energy: -501.962890 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.962890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.995398 (E_RNA)
where:
Base-Base interactions energy: -382.773
where: short stacking energy: -145.546
Base-Backbone interact. energy: 1.640
local terms energy: -120.862424
where:
bonds (distance) C4'-P energy: -5.307
bonds (distance) P-C4' energy: -21.301
flat angles C4'-P-C4' energy: -29.736
flat angles P-C4'-P energy: -20.622
tors. eta vs tors. theta energy: -43.897
Dist. restrs. and SS energy: 0.033 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 171
Temperature: 1.300000
Total energy: -412.294283 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -412.294283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -417.069641 (E_RNA)
where:
Base-Base interactions energy: -300.803
where: short stacking energy: -119.845
Base-Backbone interact. energy: 0.836
local terms energy: -117.102301
where:
bonds (distance) C4'-P energy: -13.296
bonds (distance) P-C4' energy: -28.928
flat angles C4'-P-C4' energy: -27.616
flat angles P-C4'-P energy: -16.367
tors. eta vs tors. theta energy: -30.894
Dist. restrs. and SS energy: 4.775 (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: 5
=====================================
Write number: 171
Temperature: 1.350000
Total energy: -410.320106 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -410.320106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -413.542110 (E_RNA)
where:
Base-Base interactions energy: -302.983
where: short stacking energy: -110.121
Base-Backbone interact. energy: -0.280
local terms energy: -110.278637
where:
bonds (distance) C4'-P energy: -19.888
bonds (distance) P-C4' energy: -20.229
flat angles C4'-P-C4' energy: -24.685
flat angles P-C4'-P energy: -16.611
tors. eta vs tors. theta energy: -28.866
Dist. restrs. and SS energy: 3.222 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 172
Temperature: 0.900000
Total energy: -563.100074 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.100074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.328909 (E_RNA)
where:
Base-Base interactions energy: -397.843
where: short stacking energy: -160.131
Base-Backbone interact. energy: -0.000
local terms energy: -165.485555
where:
bonds (distance) C4'-P energy: -29.797
bonds (distance) P-C4' energy: -28.309
flat angles C4'-P-C4' energy: -34.109
flat angles P-C4'-P energy: -24.764
tors. eta vs tors. theta energy: -48.506
Dist. restrs. and SS energy: 0.229 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 172
Temperature: 0.950000
Total energy: -555.322572 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.322572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.488239 (E_RNA)
where:
Base-Base interactions energy: -400.142
where: short stacking energy: -157.729
Base-Backbone interact. energy: -0.003
local terms energy: -155.342966
where:
bonds (distance) C4'-P energy: -30.622
bonds (distance) P-C4' energy: -24.040
flat angles C4'-P-C4' energy: -29.289
flat angles P-C4'-P energy: -25.125
tors. eta vs tors. theta energy: -46.267
Dist. restrs. and SS energy: 0.166 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 172
Temperature: 1.000000
Total energy: -544.136676 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.136676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.213373 (E_RNA)
where:
Base-Base interactions energy: -399.667
where: short stacking energy: -153.401
Base-Backbone interact. energy: 0.228
local terms energy: -144.774060
where:
bonds (distance) C4'-P energy: -20.052
bonds (distance) P-C4' energy: -24.860
flat angles C4'-P-C4' energy: -30.141
flat angles P-C4'-P energy: -23.450
tors. eta vs tors. theta energy: -46.271
Dist. restrs. and SS energy: 0.077 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 172
Temperature: 1.050000
Total energy: -542.545904 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.545904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.634465 (E_RNA)
where:
Base-Base interactions energy: -383.206
where: short stacking energy: -150.334
Base-Backbone interact. energy: -0.003
local terms energy: -159.425175
where:
bonds (distance) C4'-P energy: -26.049
bonds (distance) P-C4' energy: -30.738
flat angles C4'-P-C4' energy: -35.807
flat angles P-C4'-P energy: -19.570
tors. eta vs tors. theta energy: -47.261
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: 5, replica: 7
=====================================
Write number: 172
Temperature: 1.100000
Total energy: -520.237515 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.237515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.736528 (E_RNA)
where:
Base-Base interactions energy: -376.512
where: short stacking energy: -140.528
Base-Backbone interact. energy: -0.002
local terms energy: -144.222260
where:
bonds (distance) C4'-P energy: -24.545
bonds (distance) P-C4' energy: -29.655
flat angles C4'-P-C4' energy: -28.902
flat angles P-C4'-P energy: -18.026
tors. eta vs tors. theta energy: -43.095
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: 9
=====================================
Write number: 172
Temperature: 1.150000
Total energy: -521.374743 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.374743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.736710 (E_RNA)
where:
Base-Base interactions energy: -389.883
where: short stacking energy: -155.901
Base-Backbone interact. energy: -0.000
local terms energy: -131.853586
where:
bonds (distance) C4'-P energy: -15.996
bonds (distance) P-C4' energy: -22.330
flat angles C4'-P-C4' energy: -28.705
flat angles P-C4'-P energy: -22.283
tors. eta vs tors. theta energy: -42.541
Dist. restrs. and SS energy: 0.362 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 172
Temperature: 1.200000
Total energy: -515.010158 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.010158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.354389 (E_RNA)
where:
Base-Base interactions energy: -375.240
where: short stacking energy: -147.637
Base-Backbone interact. energy: -0.006
local terms energy: -140.109065
where:
bonds (distance) C4'-P energy: -17.010
bonds (distance) P-C4' energy: -24.833
flat angles C4'-P-C4' energy: -28.297
flat angles P-C4'-P energy: -26.985
tors. eta vs tors. theta energy: -42.984
Dist. restrs. and SS energy: 0.344 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 172
Temperature: 1.250000
Total energy: -500.068326 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.068326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.628370 (E_RNA)
where:
Base-Base interactions energy: -365.187
where: short stacking energy: -141.490
Base-Backbone interact. energy: 0.413
local terms energy: -135.854634
where:
bonds (distance) C4'-P energy: -14.931
bonds (distance) P-C4' energy: -25.819
flat angles C4'-P-C4' energy: -28.844
flat angles P-C4'-P energy: -22.561
tors. eta vs tors. theta energy: -43.700
Dist. restrs. and SS energy: 0.560 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 172
Temperature: 1.300000
Total energy: -429.405904 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -429.405904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -433.608091 (E_RNA)
where:
Base-Base interactions energy: -302.754
where: short stacking energy: -107.355
Base-Backbone interact. energy: -0.096
local terms energy: -130.757313
where:
bonds (distance) C4'-P energy: -23.417
bonds (distance) P-C4' energy: -30.521
flat angles C4'-P-C4' energy: -26.400
flat angles P-C4'-P energy: -17.883
tors. eta vs tors. theta energy: -32.536
Dist. restrs. and SS energy: 4.202 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 172
Temperature: 1.350000
Total energy: -415.817682 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -415.817682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -419.107799 (E_RNA)
where:
Base-Base interactions energy: -305.007
where: short stacking energy: -107.863
Base-Backbone interact. energy: 0.533
local terms energy: -114.633189
where:
bonds (distance) C4'-P energy: -19.380
bonds (distance) P-C4' energy: -27.487
flat angles C4'-P-C4' energy: -23.910
flat angles P-C4'-P energy: -12.031
tors. eta vs tors. theta energy: -31.825
Dist. restrs. and SS energy: 3.290 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 173
Temperature: 0.900000
Total energy: -562.866670 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.866670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.997052 (E_RNA)
where:
Base-Base interactions energy: -398.981
where: short stacking energy: -160.711
Base-Backbone interact. energy: -0.149
local terms energy: -163.867215
where:
bonds (distance) C4'-P energy: -27.689
bonds (distance) P-C4' energy: -27.787
flat angles C4'-P-C4' energy: -34.989
flat angles P-C4'-P energy: -22.960
tors. eta vs tors. theta energy: -50.442
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: 2
=====================================
Write number: 173
Temperature: 0.950000
Total energy: -559.371515 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.371515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.539300 (E_RNA)
where:
Base-Base interactions energy: -395.960
where: short stacking energy: -159.660
Base-Backbone interact. energy: -0.306
local terms energy: -163.273228
where:
bonds (distance) C4'-P energy: -29.506
bonds (distance) P-C4' energy: -29.130
flat angles C4'-P-C4' energy: -31.307
flat angles P-C4'-P energy: -22.633
tors. eta vs tors. theta energy: -50.696
Dist. restrs. and SS energy: 0.168 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 173
Temperature: 1.000000
Total energy: -545.938993 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.938993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.159686 (E_RNA)
where:
Base-Base interactions energy: -383.587
where: short stacking energy: -146.882
Base-Backbone interact. energy: -0.003
local terms energy: -162.569219
where:
bonds (distance) C4'-P energy: -28.044
bonds (distance) P-C4' energy: -32.729
flat angles C4'-P-C4' energy: -30.013
flat angles P-C4'-P energy: -21.392
tors. eta vs tors. theta energy: -50.391
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: 4, replica: 7
=====================================
Write number: 173
Temperature: 1.050000
Total energy: -538.817610 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.817610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.100020 (E_RNA)
where:
Base-Base interactions energy: -397.644
where: short stacking energy: -157.468
Base-Backbone interact. energy: -0.003
local terms energy: -141.453991
where:
bonds (distance) C4'-P energy: -20.193
bonds (distance) P-C4' energy: -24.577
flat angles C4'-P-C4' energy: -30.995
flat angles P-C4'-P energy: -18.134
tors. eta vs tors. theta energy: -47.555
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: 6
=====================================
Write number: 173
Temperature: 1.100000
Total energy: -537.749610 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.749610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.469313 (E_RNA)
where:
Base-Base interactions energy: -375.825
where: short stacking energy: -147.204
Base-Backbone interact. energy: 1.274
local terms energy: -163.918347
where:
bonds (distance) C4'-P energy: -31.095
bonds (distance) P-C4' energy: -31.844
flat angles C4'-P-C4' energy: -32.642
flat angles P-C4'-P energy: -22.878
tors. eta vs tors. theta energy: -45.458
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: 6, replica: 1
=====================================
Write number: 173
Temperature: 1.150000
Total energy: -529.029022 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.029022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.082392 (E_RNA)
where:
Base-Base interactions energy: -388.032
where: short stacking energy: -155.606
Base-Backbone interact. energy: -0.002
local terms energy: -141.048270
where:
bonds (distance) C4'-P energy: -25.882
bonds (distance) P-C4' energy: -17.203
flat angles C4'-P-C4' energy: -31.710
flat angles P-C4'-P energy: -22.809
tors. eta vs tors. theta energy: -43.445
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: 7, replica: 9
=====================================
Write number: 173
Temperature: 1.200000
Total energy: -522.292914 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.292914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.434391 (E_RNA)
where:
Base-Base interactions energy: -372.690
where: short stacking energy: -145.834
Base-Backbone interact. energy: -0.006
local terms energy: -149.738167
where:
bonds (distance) C4'-P energy: -25.758
bonds (distance) P-C4' energy: -24.753
flat angles C4'-P-C4' energy: -30.418
flat angles P-C4'-P energy: -24.456
tors. eta vs tors. theta energy: -44.353
Dist. restrs. and SS energy: 0.141 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 173
Temperature: 1.250000
Total energy: -505.489363 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.489363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.209155 (E_RNA)
where:
Base-Base interactions energy: -360.656
where: short stacking energy: -144.245
Base-Backbone interact. energy: -0.023
local terms energy: -145.530492
where:
bonds (distance) C4'-P energy: -26.546
bonds (distance) P-C4' energy: -28.232
flat angles C4'-P-C4' energy: -30.195
flat angles P-C4'-P energy: -16.042
tors. eta vs tors. theta energy: -44.515
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: 5
=====================================
Write number: 173
Temperature: 1.300000
Total energy: -426.349529 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -426.349529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -429.102078 (E_RNA)
where:
Base-Base interactions energy: -302.981
where: short stacking energy: -109.681
Base-Backbone interact. energy: -0.823
local terms energy: -125.298660
where:
bonds (distance) C4'-P energy: -33.314
bonds (distance) P-C4' energy: -21.221
flat angles C4'-P-C4' energy: -25.831
flat angles P-C4'-P energy: -15.261
tors. eta vs tors. theta energy: -29.672
Dist. restrs. and SS energy: 2.753 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 173
Temperature: 1.350000
Total energy: -413.655621 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -413.655621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -416.216275 (E_RNA)
where:
Base-Base interactions energy: -306.634
where: short stacking energy: -113.317
Base-Backbone interact. energy: 0.217
local terms energy: -109.799831
where:
bonds (distance) C4'-P energy: -17.056
bonds (distance) P-C4' energy: -21.719
flat angles C4'-P-C4' energy: -27.675
flat angles P-C4'-P energy: -12.949
tors. eta vs tors. theta energy: -30.400
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: 1, replica: 3
=====================================
Write number: 174
Temperature: 0.900000
Total energy: -566.756208 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -566.756208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -566.827826 (E_RNA)
where:
Base-Base interactions energy: -404.069
where: short stacking energy: -163.431
Base-Backbone interact. energy: -0.412
local terms energy: -162.346354
where:
bonds (distance) C4'-P energy: -29.452
bonds (distance) P-C4' energy: -26.247
flat angles C4'-P-C4' energy: -29.671
flat angles P-C4'-P energy: -27.710
tors. eta vs tors. theta energy: -49.266
Dist. restrs. and SS energy: 0.072 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 174
Temperature: 0.950000
Total energy: -554.199427 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.199427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.545193 (E_RNA)
where:
Base-Base interactions energy: -403.360
where: short stacking energy: -154.026
Base-Backbone interact. energy: -0.125
local terms energy: -151.443191
where:
bonds (distance) C4'-P energy: -23.545
bonds (distance) P-C4' energy: -23.164
flat angles C4'-P-C4' energy: -32.109
flat angles P-C4'-P energy: -26.545
tors. eta vs tors. theta energy: -46.080
Dist. restrs. and SS energy: 0.346 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.384 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 174
Temperature: 1.000000
Total energy: -545.828821 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.828821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.381212 (E_RNA)
where:
Base-Base interactions energy: -395.865
where: short stacking energy: -159.815
Base-Backbone interact. energy: -0.024
local terms energy: -150.492649
where:
bonds (distance) C4'-P energy: -23.975
bonds (distance) P-C4' energy: -28.577
flat angles C4'-P-C4' energy: -27.379
flat angles P-C4'-P energy: -22.585
tors. eta vs tors. theta energy: -47.977
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: 174
Temperature: 1.050000
Total energy: -528.999888 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.999888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.371502 (E_RNA)
where:
Base-Base interactions energy: -386.571
where: short stacking energy: -150.250
Base-Backbone interact. energy: -0.001
local terms energy: -142.799451
where:
bonds (distance) C4'-P energy: -23.192
bonds (distance) P-C4' energy: -22.447
flat angles C4'-P-C4' energy: -29.095
flat angles P-C4'-P energy: -22.561
tors. eta vs tors. theta energy: -45.504
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: 174
Temperature: 1.100000
Total energy: -547.003102 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.003102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.378564 (E_RNA)
where:
Base-Base interactions energy: -386.084
where: short stacking energy: -149.677
Base-Backbone interact. energy: -0.001
local terms energy: -161.293290
where:
bonds (distance) C4'-P energy: -30.756
bonds (distance) P-C4' energy: -25.779
flat angles C4'-P-C4' energy: -35.439
flat angles P-C4'-P energy: -21.613
tors. eta vs tors. theta energy: -47.707
Dist. restrs. and SS energy: 0.375 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 174
Temperature: 1.150000
Total energy: -529.914239 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.914239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.207332 (E_RNA)
where:
Base-Base interactions energy: -390.125
where: short stacking energy: -152.707
Base-Backbone interact. energy: -0.001
local terms energy: -140.081526
where:
bonds (distance) C4'-P energy: -19.966
bonds (distance) P-C4' energy: -17.906
flat angles C4'-P-C4' energy: -30.749
flat angles P-C4'-P energy: -22.080
tors. eta vs tors. theta energy: -49.381
Dist. restrs. and SS energy: 0.293 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 174
Temperature: 1.200000
Total energy: -526.568840 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.568840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.015577 (E_RNA)
where:
Base-Base interactions energy: -373.300
where: short stacking energy: -146.898
Base-Backbone interact. energy: -0.001
local terms energy: -153.713962
where:
bonds (distance) C4'-P energy: -28.255
bonds (distance) P-C4' energy: -29.314
flat angles C4'-P-C4' energy: -28.777
flat angles P-C4'-P energy: -22.107
tors. eta vs tors. theta energy: -45.260
Dist. restrs. and SS energy: 0.447 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 174
Temperature: 1.250000
Total energy: -521.667604 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.667604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.027068 (E_RNA)
where:
Base-Base interactions energy: -368.065
where: short stacking energy: -149.789
Base-Backbone interact. energy: -0.007
local terms energy: -153.955121
where:
bonds (distance) C4'-P energy: -23.730
bonds (distance) P-C4' energy: -30.246
flat angles C4'-P-C4' energy: -32.270
flat angles P-C4'-P energy: -20.597
tors. eta vs tors. theta energy: -47.113
Dist. restrs. and SS energy: 0.359 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 174
Temperature: 1.300000
Total energy: -419.561161 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -419.561161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -423.927465 (E_RNA)
where:
Base-Base interactions energy: -298.637
where: short stacking energy: -112.196
Base-Backbone interact. energy: 2.928
local terms energy: -128.217968
where:
bonds (distance) C4'-P energy: -16.449
bonds (distance) P-C4' energy: -26.822
flat angles C4'-P-C4' energy: -31.827
flat angles P-C4'-P energy: -20.969
tors. eta vs tors. theta energy: -32.150
Dist. restrs. and SS energy: 4.366 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 174
Temperature: 1.350000
Total energy: -427.765144 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -427.765144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -430.338596 (E_RNA)
where:
Base-Base interactions energy: -316.506
where: short stacking energy: -125.331
Base-Backbone interact. energy: -0.867
local terms energy: -112.965886
where:
bonds (distance) C4'-P energy: -14.385
bonds (distance) P-C4' energy: -19.550
flat angles C4'-P-C4' energy: -23.595
flat angles P-C4'-P energy: -18.749
tors. eta vs tors. theta energy: -36.687
Dist. restrs. and SS energy: 2.573 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 175
Temperature: 0.900000
Total energy: -568.208624 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -568.208624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -568.551298 (E_RNA)
where:
Base-Base interactions energy: -398.648
where: short stacking energy: -158.421
Base-Backbone interact. energy: -0.008
local terms energy: -169.895744
where:
bonds (distance) C4'-P energy: -27.539
bonds (distance) P-C4' energy: -30.832
flat angles C4'-P-C4' energy: -33.145
flat angles P-C4'-P energy: -30.706
tors. eta vs tors. theta energy: -47.673
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: 4
=====================================
Write number: 175
Temperature: 0.950000
Total energy: -560.182075 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.182075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.225390 (E_RNA)
where:
Base-Base interactions energy: -402.345
where: short stacking energy: -160.296
Base-Backbone interact. energy: -0.001
local terms energy: -157.879480
where:
bonds (distance) C4'-P energy: -24.003
bonds (distance) P-C4' energy: -31.781
flat angles C4'-P-C4' energy: -30.759
flat angles P-C4'-P energy: -22.481
tors. eta vs tors. theta energy: -48.856
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: 3, replica: 2
=====================================
Write number: 175
Temperature: 1.000000
Total energy: -556.155292 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.155292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.240829 (E_RNA)
where:
Base-Base interactions energy: -401.895
where: short stacking energy: -155.177
Base-Backbone interact. energy: -0.002
local terms energy: -154.343704
where:
bonds (distance) C4'-P energy: -21.582
bonds (distance) P-C4' energy: -27.021
flat angles C4'-P-C4' energy: -32.189
flat angles P-C4'-P energy: -25.872
tors. eta vs tors. theta energy: -47.679
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: 6
=====================================
Write number: 175
Temperature: 1.050000
Total energy: -533.058922 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.058922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.261034 (E_RNA)
where:
Base-Base interactions energy: -391.223
where: short stacking energy: -153.573
Base-Backbone interact. energy: -0.091
local terms energy: -141.946586
where:
bonds (distance) C4'-P energy: -17.502
bonds (distance) P-C4' energy: -28.500
flat angles C4'-P-C4' energy: -32.509
flat angles P-C4'-P energy: -16.872
tors. eta vs tors. theta energy: -46.563
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: 7
=====================================
Write number: 175
Temperature: 1.100000
Total energy: -539.581580 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.581580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.969743 (E_RNA)
where:
Base-Base interactions energy: -388.953
where: short stacking energy: -155.745
Base-Backbone interact. energy: -0.001
local terms energy: -151.015532
where:
bonds (distance) C4'-P energy: -25.431
bonds (distance) P-C4' energy: -26.046
flat angles C4'-P-C4' energy: -29.126
flat angles P-C4'-P energy: -24.723
tors. eta vs tors. theta energy: -45.690
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: 9
=====================================
Write number: 175
Temperature: 1.150000
Total energy: -517.119982 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.119982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.258411 (E_RNA)
where:
Base-Base interactions energy: -376.405
where: short stacking energy: -151.732
Base-Backbone interact. energy: -0.024
local terms energy: -140.829549
where:
bonds (distance) C4'-P energy: -19.034
bonds (distance) P-C4' energy: -26.715
flat angles C4'-P-C4' energy: -27.098
flat angles P-C4'-P energy: -22.504
tors. eta vs tors. theta energy: -45.478
Dist. restrs. and SS energy: 0.138 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 175
Temperature: 1.200000
Total energy: -520.541173 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.541173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.867786 (E_RNA)
where:
Base-Base interactions energy: -363.101
where: short stacking energy: -138.331
Base-Backbone interact. energy: -0.049
local terms energy: -157.717836
where:
bonds (distance) C4'-P energy: -25.145
bonds (distance) P-C4' energy: -30.133
flat angles C4'-P-C4' energy: -33.263
flat angles P-C4'-P energy: -24.469
tors. eta vs tors. theta energy: -44.708
Dist. restrs. and SS energy: 0.327 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 175
Temperature: 1.250000
Total energy: -505.323937 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.323937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.848288 (E_RNA)
where:
Base-Base interactions energy: -367.535
where: short stacking energy: -138.382
Base-Backbone interact. energy: -0.062
local terms energy: -138.251156
where:
bonds (distance) C4'-P energy: -20.341
bonds (distance) P-C4' energy: -29.257
flat angles C4'-P-C4' energy: -24.958
flat angles P-C4'-P energy: -19.467
tors. eta vs tors. theta energy: -44.229
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: 8
=====================================
Write number: 175
Temperature: 1.300000
Total energy: -423.746684 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -423.746684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -426.547949 (E_RNA)
where:
Base-Base interactions energy: -314.493
where: short stacking energy: -112.659
Base-Backbone interact. energy: 4.362
local terms energy: -116.417683
where:
bonds (distance) C4'-P energy: -23.704
bonds (distance) P-C4' energy: -17.169
flat angles C4'-P-C4' energy: -26.376
flat angles P-C4'-P energy: -16.621
tors. eta vs tors. theta energy: -32.548
Dist. restrs. and SS energy: 2.801 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 175
Temperature: 1.350000
Total energy: -443.067799 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -443.067799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -444.934031 (E_RNA)
where:
Base-Base interactions energy: -313.356
where: short stacking energy: -120.963
Base-Backbone interact. energy: -0.457
local terms energy: -131.120505
where:
bonds (distance) C4'-P energy: -26.094
bonds (distance) P-C4' energy: -21.993
flat angles C4'-P-C4' energy: -30.731
flat angles P-C4'-P energy: -17.551
tors. eta vs tors. theta energy: -34.751
Dist. restrs. and SS energy: 1.866 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 176
Temperature: 0.900000
Total energy: -556.768926 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.768926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.877405 (E_RNA)
where:
Base-Base interactions energy: -396.436
where: short stacking energy: -154.462
Base-Backbone interact. energy: -0.217
local terms energy: -160.414218
where:
bonds (distance) C4'-P energy: -30.336
bonds (distance) P-C4' energy: -29.413
flat angles C4'-P-C4' energy: -29.941
flat angles P-C4'-P energy: -23.731
tors. eta vs tors. theta energy: -46.993
Dist. restrs. and SS energy: 0.108 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.189 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 176
Temperature: 0.950000
Total energy: -553.099232 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.099232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.426174 (E_RNA)
where:
Base-Base interactions energy: -393.196
where: short stacking energy: -149.010
Base-Backbone interact. energy: -0.189
local terms energy: -160.074954
where:
bonds (distance) C4'-P energy: -28.407
bonds (distance) P-C4' energy: -31.936
flat angles C4'-P-C4' energy: -29.855
flat angles P-C4'-P energy: -18.949
tors. eta vs tors. theta energy: -50.928
Dist. restrs. and SS energy: 0.327 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.033 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 176
Temperature: 1.000000
Total energy: -564.216838 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -564.216838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -564.597824 (E_RNA)
where:
Base-Base interactions energy: -406.978
where: short stacking energy: -163.400
Base-Backbone interact. energy: -0.001
local terms energy: -157.619578
where:
bonds (distance) C4'-P energy: -29.870
bonds (distance) P-C4' energy: -21.484
flat angles C4'-P-C4' energy: -31.066
flat angles P-C4'-P energy: -24.188
tors. eta vs tors. theta energy: -51.013
Dist. restrs. and SS energy: 0.381 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 176
Temperature: 1.050000
Total energy: -537.147714 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.147714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.405345 (E_RNA)
where:
Base-Base interactions energy: -381.523
where: short stacking energy: -146.099
Base-Backbone interact. energy: -0.044
local terms energy: -155.838097
where:
bonds (distance) C4'-P energy: -19.546
bonds (distance) P-C4' energy: -32.105
flat angles C4'-P-C4' energy: -28.630
flat angles P-C4'-P energy: -27.296
tors. eta vs tors. theta energy: -48.261
Dist. restrs. and SS energy: 0.258 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 176
Temperature: 1.100000
Total energy: -537.236951 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.236951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.396988 (E_RNA)
where:
Base-Base interactions energy: -381.220
where: short stacking energy: -152.623
Base-Backbone interact. energy: -0.042
local terms energy: -156.135213
where:
bonds (distance) C4'-P energy: -25.406
bonds (distance) P-C4' energy: -29.822
flat angles C4'-P-C4' energy: -29.472
flat angles P-C4'-P energy: -21.138
tors. eta vs tors. theta energy: -50.297
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: 9
=====================================
Write number: 176
Temperature: 1.150000
Total energy: -533.238339 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.238339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.319188 (E_RNA)
where:
Base-Base interactions energy: -380.615
where: short stacking energy: -148.305
Base-Backbone interact. energy: -0.002
local terms energy: -152.701649
where:
bonds (distance) C4'-P energy: -24.314
bonds (distance) P-C4' energy: -29.277
flat angles C4'-P-C4' energy: -29.487
flat angles P-C4'-P energy: -24.279
tors. eta vs tors. theta energy: -45.346
Dist. restrs. and SS energy: 0.081 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 176
Temperature: 1.200000
Total energy: -525.199824 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.199824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.777250 (E_RNA)
where:
Base-Base interactions energy: -381.483
where: short stacking energy: -154.156
Base-Backbone interact. energy: -0.001
local terms energy: -144.293559
where:
bonds (distance) C4'-P energy: -21.601
bonds (distance) P-C4' energy: -21.984
flat angles C4'-P-C4' energy: -31.047
flat angles P-C4'-P energy: -21.121
tors. eta vs tors. theta energy: -48.541
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: 176
Temperature: 1.250000
Total energy: -499.049482 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.049482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.353297 (E_RNA)
where:
Base-Base interactions energy: -372.191
where: short stacking energy: -142.118
Base-Backbone interact. energy: -0.850
local terms energy: -126.312234
where:
bonds (distance) C4'-P energy: -20.075
bonds (distance) P-C4' energy: -18.154
flat angles C4'-P-C4' energy: -25.883
flat angles P-C4'-P energy: -18.679
tors. eta vs tors. theta energy: -43.521
Dist. restrs. and SS energy: 0.304 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 176
Temperature: 1.300000
Total energy: -429.725419 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -429.725419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -433.258228 (E_RNA)
where:
Base-Base interactions energy: -329.767
where: short stacking energy: -123.362
Base-Backbone interact. energy: -0.307
local terms energy: -103.184965
where:
bonds (distance) C4'-P energy: -20.904
bonds (distance) P-C4' energy: -15.869
flat angles C4'-P-C4' energy: -20.171
flat angles P-C4'-P energy: -12.859
tors. eta vs tors. theta energy: -33.382
Dist. restrs. and SS energy: 3.533 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 176
Temperature: 1.350000
Total energy: -426.317897 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -426.317897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -431.273280 (E_RNA)
where:
Base-Base interactions energy: -314.610
where: short stacking energy: -125.818
Base-Backbone interact. energy: -0.220
local terms energy: -116.442936
where:
bonds (distance) C4'-P energy: -27.363
bonds (distance) P-C4' energy: -28.111
flat angles C4'-P-C4' energy: -19.729
flat angles P-C4'-P energy: -8.972
tors. eta vs tors. theta energy: -32.268
Dist. restrs. and SS energy: 4.955 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 177
Temperature: 0.900000
Total energy: -553.651824 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.651824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.748776 (E_RNA)
where:
Base-Base interactions energy: -403.679
where: short stacking energy: -158.120
Base-Backbone interact. energy: -0.001
local terms energy: -152.386565
where:
bonds (distance) C4'-P energy: -24.550
bonds (distance) P-C4' energy: -25.242
flat angles C4'-P-C4' energy: -29.836
flat angles P-C4'-P energy: -24.947
tors. eta vs tors. theta energy: -47.812
Dist. restrs. and SS energy: 0.097 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.317 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 177
Temperature: 0.950000
Total energy: -560.152058 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.152058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.505400 (E_RNA)
where:
Base-Base interactions energy: -400.052
where: short stacking energy: -160.507
Base-Backbone interact. energy: -0.000
local terms energy: -160.453418
where:
bonds (distance) C4'-P energy: -25.589
bonds (distance) P-C4' energy: -27.926
flat angles C4'-P-C4' energy: -33.038
flat angles P-C4'-P energy: -26.817
tors. eta vs tors. theta energy: -47.084
Dist. restrs. and SS energy: 0.353 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 177
Temperature: 1.000000
Total energy: -550.974245 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.974245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.395772 (E_RNA)
where:
Base-Base interactions energy: -392.902
where: short stacking energy: -151.853
Base-Backbone interact. energy: 0.005
local terms energy: -159.026344
where:
bonds (distance) C4'-P energy: -21.989
bonds (distance) P-C4' energy: -31.375
flat angles C4'-P-C4' energy: -29.037
flat angles P-C4'-P energy: -24.879
tors. eta vs tors. theta energy: -51.747
Dist. restrs. and SS energy: 0.422 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.527 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 177
Temperature: 1.050000
Total energy: -533.375016 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.375016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.685936 (E_RNA)
where:
Base-Base interactions energy: -373.978
where: short stacking energy: -146.981
Base-Backbone interact. energy: -0.001
local terms energy: -159.707253
where:
bonds (distance) C4'-P energy: -23.017
bonds (distance) P-C4' energy: -34.250
flat angles C4'-P-C4' energy: -32.804
flat angles P-C4'-P energy: -23.826
tors. eta vs tors. theta energy: -45.810
Dist. restrs. and SS energy: 0.311 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 177
Temperature: 1.100000
Total energy: -532.943822 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.943822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.510157 (E_RNA)
where:
Base-Base interactions energy: -384.145
where: short stacking energy: -151.291
Base-Backbone interact. energy: -0.353
local terms energy: -149.011805
where:
bonds (distance) C4'-P energy: -24.842
bonds (distance) P-C4' energy: -24.053
flat angles C4'-P-C4' energy: -28.165
flat angles P-C4'-P energy: -24.337
tors. eta vs tors. theta energy: -47.615
Dist. restrs. and SS energy: 0.566 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 177
Temperature: 1.150000
Total energy: -528.399650 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.399650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.075415 (E_RNA)
where:
Base-Base interactions energy: -380.842
where: short stacking energy: -148.591
Base-Backbone interact. energy: -0.046
local terms energy: -148.187404
where:
bonds (distance) C4'-P energy: -19.332
bonds (distance) P-C4' energy: -31.841
flat angles C4'-P-C4' energy: -28.804
flat angles P-C4'-P energy: -21.954
tors. eta vs tors. theta energy: -46.256
Dist. restrs. and SS energy: 0.676 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 177
Temperature: 1.200000
Total energy: -514.614762 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.614762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.828277 (E_RNA)
where:
Base-Base interactions energy: -372.405
where: short stacking energy: -146.124
Base-Backbone interact. energy: -0.002
local terms energy: -142.421396
where:
bonds (distance) C4'-P energy: -21.955
bonds (distance) P-C4' energy: -26.240
flat angles C4'-P-C4' energy: -27.255
flat angles P-C4'-P energy: -23.549
tors. eta vs tors. theta energy: -43.422
Dist. restrs. and SS energy: 0.214 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 177
Temperature: 1.250000
Total energy: -494.169835 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -494.169835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -495.171702 (E_RNA)
where:
Base-Base interactions energy: -355.340
where: short stacking energy: -140.120
Base-Backbone interact. energy: -0.730
local terms energy: -139.102109
where:
bonds (distance) C4'-P energy: -21.729
bonds (distance) P-C4' energy: -26.418
flat angles C4'-P-C4' energy: -27.257
flat angles P-C4'-P energy: -20.411
tors. eta vs tors. theta energy: -43.287
Dist. restrs. and SS energy: 1.002 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 177
Temperature: 1.300000
Total energy: -422.631398 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -422.631398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -426.041467 (E_RNA)
where:
Base-Base interactions energy: -313.805
where: short stacking energy: -116.160
Base-Backbone interact. energy: -0.124
local terms energy: -112.112513
where:
bonds (distance) C4'-P energy: -19.465
bonds (distance) P-C4' energy: -20.606
flat angles C4'-P-C4' energy: -29.271
flat angles P-C4'-P energy: -12.469
tors. eta vs tors. theta energy: -30.302
Dist. restrs. and SS energy: 3.410 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 177
Temperature: 1.350000
Total energy: -433.025251 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -433.025251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -437.391161 (E_RNA)
where:
Base-Base interactions energy: -315.434
where: short stacking energy: -120.052
Base-Backbone interact. energy: -1.058
local terms energy: -120.899564
where:
bonds (distance) C4'-P energy: -14.640
bonds (distance) P-C4' energy: -26.337
flat angles C4'-P-C4' energy: -23.855
flat angles P-C4'-P energy: -18.307
tors. eta vs tors. theta energy: -37.760
Dist. restrs. and SS energy: 4.366 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 178
Temperature: 0.900000
Total energy: -560.880169 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.880169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.346599 (E_RNA)
where:
Base-Base interactions energy: -392.969
where: short stacking energy: -154.236
Base-Backbone interact. energy: -0.001
local terms energy: -168.376599
where:
bonds (distance) C4'-P energy: -30.420
bonds (distance) P-C4' energy: -30.107
flat angles C4'-P-C4' energy: -33.297
flat angles P-C4'-P energy: -24.685
tors. eta vs tors. theta energy: -49.867
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: 6
=====================================
Write number: 178
Temperature: 0.950000
Total energy: -559.676916 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.676916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.763783 (E_RNA)
where:
Base-Base interactions energy: -407.299
where: short stacking energy: -164.609
Base-Backbone interact. energy: -0.006
local terms energy: -152.458586
where:
bonds (distance) C4'-P energy: -22.345
bonds (distance) P-C4' energy: -27.947
flat angles C4'-P-C4' energy: -33.512
flat angles P-C4'-P energy: -21.056
tors. eta vs tors. theta energy: -47.599
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: 3, replica: 7
=====================================
Write number: 178
Temperature: 1.000000
Total energy: -549.299296 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.299296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.451095 (E_RNA)
where:
Base-Base interactions energy: -388.618
where: short stacking energy: -152.680
Base-Backbone interact. energy: -0.240
local terms energy: -160.593742
where:
bonds (distance) C4'-P energy: -22.687
bonds (distance) P-C4' energy: -30.729
flat angles C4'-P-C4' energy: -36.089
flat angles P-C4'-P energy: -24.330
tors. eta vs tors. theta energy: -46.759
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: 3
=====================================
Write number: 178
Temperature: 1.050000
Total energy: -547.510623 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.510623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.640074 (E_RNA)
where:
Base-Base interactions energy: -393.473
where: short stacking energy: -156.187
Base-Backbone interact. energy: -0.555
local terms energy: -153.611528
where:
bonds (distance) C4'-P energy: -25.553
bonds (distance) P-C4' energy: -24.195
flat angles C4'-P-C4' energy: -32.898
flat angles P-C4'-P energy: -24.620
tors. eta vs tors. theta energy: -46.345
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: 9
=====================================
Write number: 178
Temperature: 1.100000
Total energy: -539.171435 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.171435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.461888 (E_RNA)
where:
Base-Base interactions energy: -394.277
where: short stacking energy: -153.265
Base-Backbone interact. energy: -0.271
local terms energy: -144.913619
where:
bonds (distance) C4'-P energy: -30.665
bonds (distance) P-C4' energy: -22.789
flat angles C4'-P-C4' energy: -26.638
flat angles P-C4'-P energy: -17.488
tors. eta vs tors. theta energy: -47.334
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: 6, replica: 2
=====================================
Write number: 178
Temperature: 1.150000
Total energy: -524.736584 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.736584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.032665 (E_RNA)
where:
Base-Base interactions energy: -378.118
where: short stacking energy: -144.243
Base-Backbone interact. energy: -0.818
local terms energy: -146.096886
where:
bonds (distance) C4'-P energy: -17.897
bonds (distance) P-C4' energy: -29.243
flat angles C4'-P-C4' energy: -31.642
flat angles P-C4'-P energy: -23.118
tors. eta vs tors. theta energy: -44.197
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: 1
=====================================
Write number: 178
Temperature: 1.200000
Total energy: -520.192329 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.192329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.512275 (E_RNA)
where:
Base-Base interactions energy: -366.831
where: short stacking energy: -144.075
Base-Backbone interact. energy: -0.642
local terms energy: -153.038630
where:
bonds (distance) C4'-P energy: -24.178
bonds (distance) P-C4' energy: -27.435
flat angles C4'-P-C4' energy: -31.975
flat angles P-C4'-P energy: -21.308
tors. eta vs tors. theta energy: -48.142
Dist. restrs. and SS energy: 0.320 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 178
Temperature: 1.250000
Total energy: -484.589858 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -484.589858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -485.120607 (E_RNA)
where:
Base-Base interactions energy: -354.836
where: short stacking energy: -136.695
Base-Backbone interact. energy: -0.001
local terms energy: -132.484740
where:
bonds (distance) C4'-P energy: -24.192
bonds (distance) P-C4' energy: -20.138
flat angles C4'-P-C4' energy: -23.837
flat angles P-C4'-P energy: -21.233
tors. eta vs tors. theta energy: -43.085
Dist. restrs. and SS energy: 0.531 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.202 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 178
Temperature: 1.300000
Total energy: -409.895242 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -409.895242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -412.980633 (E_RNA)
where:
Base-Base interactions energy: -294.377
where: short stacking energy: -96.717
Base-Backbone interact. energy: 0.266
local terms energy: -118.869084
where:
bonds (distance) C4'-P energy: -26.362
bonds (distance) P-C4' energy: -23.895
flat angles C4'-P-C4' energy: -20.787
flat angles P-C4'-P energy: -19.982
tors. eta vs tors. theta energy: -27.843
Dist. restrs. and SS energy: 3.085 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 178
Temperature: 1.350000
Total energy: -439.895609 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -439.895609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -443.110205 (E_RNA)
where:
Base-Base interactions energy: -329.918
where: short stacking energy: -125.981
Base-Backbone interact. energy: -0.267
local terms energy: -112.925189
where:
bonds (distance) C4'-P energy: -20.563
bonds (distance) P-C4' energy: -22.238
flat angles C4'-P-C4' energy: -21.807
flat angles P-C4'-P energy: -15.180
tors. eta vs tors. theta energy: -33.137
Dist. restrs. and SS energy: 3.215 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 179
Temperature: 0.900000
Total energy: -561.582106 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.582106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.619714 (E_RNA)
where:
Base-Base interactions energy: -402.252
where: short stacking energy: -159.688
Base-Backbone interact. energy: -0.001
local terms energy: -159.367347
where:
bonds (distance) C4'-P energy: -30.491
bonds (distance) P-C4' energy: -25.304
flat angles C4'-P-C4' energy: -31.210
flat angles P-C4'-P energy: -24.391
tors. eta vs tors. theta energy: -47.972
Dist. restrs. and SS energy: 0.038 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 179
Temperature: 0.950000
Total energy: -555.940649 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.940649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.327381 (E_RNA)
where:
Base-Base interactions energy: -391.387
where: short stacking energy: -153.525
Base-Backbone interact. energy: -0.103
local terms energy: -164.837742
where:
bonds (distance) C4'-P energy: -28.150
bonds (distance) P-C4' energy: -30.859
flat angles C4'-P-C4' energy: -27.507
flat angles P-C4'-P energy: -28.057
tors. eta vs tors. theta energy: -50.264
Dist. restrs. and SS energy: 0.387 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 179
Temperature: 1.000000
Total energy: -551.309438 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.309438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.499695 (E_RNA)
where:
Base-Base interactions energy: -397.749
where: short stacking energy: -156.859
Base-Backbone interact. energy: -0.136
local terms energy: -154.000511
where:
bonds (distance) C4'-P energy: -26.392
bonds (distance) P-C4' energy: -26.097
flat angles C4'-P-C4' energy: -30.683
flat angles P-C4'-P energy: -22.460
tors. eta vs tors. theta energy: -48.368
Dist. restrs. and SS energy: 0.190 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.386 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 179
Temperature: 1.050000
Total energy: -538.130237 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.130237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.400022 (E_RNA)
where:
Base-Base interactions energy: -371.089
where: short stacking energy: -144.655
Base-Backbone interact. energy: -0.123
local terms energy: -167.188597
where:
bonds (distance) C4'-P energy: -32.029
bonds (distance) P-C4' energy: -31.223
flat angles C4'-P-C4' energy: -32.974
flat angles P-C4'-P energy: -24.181
tors. eta vs tors. theta energy: -46.781
Dist. restrs. and SS energy: 0.270 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 179
Temperature: 1.100000
Total energy: -542.353964 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.353964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.679136 (E_RNA)
where:
Base-Base interactions energy: -381.025
where: short stacking energy: -149.692
Base-Backbone interact. energy: -0.046
local terms energy: -161.608164
where:
bonds (distance) C4'-P energy: -27.955
bonds (distance) P-C4' energy: -27.143
flat angles C4'-P-C4' energy: -35.575
flat angles P-C4'-P energy: -22.604
tors. eta vs tors. theta energy: -48.332
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: 1
=====================================
Write number: 179
Temperature: 1.150000
Total energy: -533.648086 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.648086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.133376 (E_RNA)
where:
Base-Base interactions energy: -381.201
where: short stacking energy: -149.539
Base-Backbone interact. energy: -0.038
local terms energy: -152.894507
where:
bonds (distance) C4'-P energy: -27.471
bonds (distance) P-C4' energy: -24.591
flat angles C4'-P-C4' energy: -31.368
flat angles P-C4'-P energy: -23.103
tors. eta vs tors. theta energy: -46.362
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: 2
=====================================
Write number: 179
Temperature: 1.200000
Total energy: -519.370357 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.370357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.505189 (E_RNA)
where:
Base-Base interactions energy: -374.133
where: short stacking energy: -141.121
Base-Backbone interact. energy: -0.133
local terms energy: -145.239331
where:
bonds (distance) C4'-P energy: -24.190
bonds (distance) P-C4' energy: -29.521
flat angles C4'-P-C4' energy: -28.333
flat angles P-C4'-P energy: -22.398
tors. eta vs tors. theta energy: -40.797
Dist. restrs. and SS energy: 0.135 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 179
Temperature: 1.250000
Total energy: -493.094219 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -493.094219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -493.550095 (E_RNA)
where:
Base-Base interactions energy: -355.456
where: short stacking energy: -135.680
Base-Backbone interact. energy: -0.015
local terms energy: -138.105136
where:
bonds (distance) C4'-P energy: -27.527
bonds (distance) P-C4' energy: -24.647
flat angles C4'-P-C4' energy: -29.236
flat angles P-C4'-P energy: -18.534
tors. eta vs tors. theta energy: -38.162
Dist. restrs. and SS energy: 0.456 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.027 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 179
Temperature: 1.300000
Total energy: -425.686170 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -425.686170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -427.568207 (E_RNA)
where:
Base-Base interactions energy: -306.641
where: short stacking energy: -118.570
Base-Backbone interact. energy: 0.403
local terms energy: -121.330932
where:
bonds (distance) C4'-P energy: -26.916
bonds (distance) P-C4' energy: -22.329
flat angles C4'-P-C4' energy: -21.959
flat angles P-C4'-P energy: -20.341
tors. eta vs tors. theta energy: -29.786
Dist. restrs. and SS energy: 1.882 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 179
Temperature: 1.350000
Total energy: -433.233352 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -433.233352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -437.792511 (E_RNA)
where:
Base-Base interactions energy: -308.885
where: short stacking energy: -115.829
Base-Backbone interact. energy: -0.705
local terms energy: -128.203111
where:
bonds (distance) C4'-P energy: -24.948
bonds (distance) P-C4' energy: -21.616
flat angles C4'-P-C4' energy: -30.669
flat angles P-C4'-P energy: -13.743
tors. eta vs tors. theta energy: -37.227
Dist. restrs. and SS energy: 4.559 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 180
Temperature: 0.900000
Total energy: -567.544852 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -567.544852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -567.780441 (E_RNA)
where:
Base-Base interactions energy: -401.893
where: short stacking energy: -156.918
Base-Backbone interact. energy: -0.000
local terms energy: -165.886914
where:
bonds (distance) C4'-P energy: -29.356
bonds (distance) P-C4' energy: -29.525
flat angles C4'-P-C4' energy: -31.463
flat angles P-C4'-P energy: -26.704
tors. eta vs tors. theta energy: -48.839
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: 4
=====================================
Write number: 180
Temperature: 0.950000
Total energy: -551.365212 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.365212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.439862 (E_RNA)
where:
Base-Base interactions energy: -391.010
where: short stacking energy: -157.146
Base-Backbone interact. energy: 0.123
local terms energy: -160.552504
where:
bonds (distance) C4'-P energy: -28.594
bonds (distance) P-C4' energy: -26.378
flat angles C4'-P-C4' energy: -34.507
flat angles P-C4'-P energy: -21.105
tors. eta vs tors. theta energy: -49.968
Dist. restrs. and SS energy: 0.075 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 180
Temperature: 1.000000
Total energy: -551.085536 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.085536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.501258 (E_RNA)
where:
Base-Base interactions energy: -389.554
where: short stacking energy: -155.908
Base-Backbone interact. energy: -0.656
local terms energy: -162.115604
where:
bonds (distance) C4'-P energy: -26.892
bonds (distance) P-C4' energy: -30.322
flat angles C4'-P-C4' energy: -33.216
flat angles P-C4'-P energy: -21.909
tors. eta vs tors. theta energy: -49.776
Dist. restrs. and SS energy: 0.416 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.824 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 180
Temperature: 1.050000
Total energy: -540.079442 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.079442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.133896 (E_RNA)
where:
Base-Base interactions energy: -389.821
where: short stacking energy: -147.583
Base-Backbone interact. energy: 0.136
local terms energy: -150.448777
where:
bonds (distance) C4'-P energy: -21.465
bonds (distance) P-C4' energy: -31.226
flat angles C4'-P-C4' energy: -25.423
flat angles P-C4'-P energy: -25.915
tors. eta vs tors. theta energy: -46.419
Dist. restrs. and SS energy: 0.054 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 180
Temperature: 1.100000
Total energy: -531.856047 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.856047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.976202 (E_RNA)
where:
Base-Base interactions energy: -379.703
where: short stacking energy: -155.363
Base-Backbone interact. energy: -0.046
local terms energy: -152.226717
where:
bonds (distance) C4'-P energy: -24.868
bonds (distance) P-C4' energy: -24.867
flat angles C4'-P-C4' energy: -30.196
flat angles P-C4'-P energy: -21.671
tors. eta vs tors. theta energy: -50.625
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: 6, replica: 1
=====================================
Write number: 180
Temperature: 1.150000
Total energy: -530.238621 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.238621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.283029 (E_RNA)
where:
Base-Base interactions energy: -379.461
where: short stacking energy: -153.141
Base-Backbone interact. energy: -0.007
local terms energy: -150.815100
where:
bonds (distance) C4'-P energy: -24.440
bonds (distance) P-C4' energy: -28.315
flat angles C4'-P-C4' energy: -31.094
flat angles P-C4'-P energy: -20.649
tors. eta vs tors. theta energy: -46.318
Dist. restrs. and SS energy: 0.044 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 180
Temperature: 1.200000
Total energy: -521.566915 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.566915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.924868 (E_RNA)
where:
Base-Base interactions energy: -379.680
where: short stacking energy: -147.637
Base-Backbone interact. energy: -0.002
local terms energy: -142.242862
where:
bonds (distance) C4'-P energy: -23.868
bonds (distance) P-C4' energy: -20.124
flat angles C4'-P-C4' energy: -31.611
flat angles P-C4'-P energy: -23.367
tors. eta vs tors. theta energy: -43.273
Dist. restrs. and SS energy: 0.358 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 180
Temperature: 1.250000
Total energy: -504.465799 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.465799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.646542 (E_RNA)
where:
Base-Base interactions energy: -365.405
where: short stacking energy: -142.489
Base-Backbone interact. energy: -0.002
local terms energy: -139.239795
where:
bonds (distance) C4'-P energy: -22.044
bonds (distance) P-C4' energy: -22.863
flat angles C4'-P-C4' energy: -27.317
flat angles P-C4'-P energy: -20.419
tors. eta vs tors. theta energy: -46.596
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: 9, replica: 8
=====================================
Write number: 180
Temperature: 1.300000
Total energy: -446.036157 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -446.036157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -447.907806 (E_RNA)
where:
Base-Base interactions energy: -341.390
where: short stacking energy: -119.960
Base-Backbone interact. energy: -0.015
local terms energy: -106.502622
where:
bonds (distance) C4'-P energy: -13.961
bonds (distance) P-C4' energy: -23.258
flat angles C4'-P-C4' energy: -17.504
flat angles P-C4'-P energy: -17.941
tors. eta vs tors. theta energy: -33.839
Dist. restrs. and SS energy: 1.872 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 180
Temperature: 1.350000
Total energy: -413.362912 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -413.362912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -421.136331 (E_RNA)
where:
Base-Base interactions energy: -305.047
where: short stacking energy: -111.822
Base-Backbone interact. energy: -0.405
local terms energy: -115.684465
where:
bonds (distance) C4'-P energy: -21.802
bonds (distance) P-C4' energy: -24.722
flat angles C4'-P-C4' energy: -26.523
flat angles P-C4'-P energy: -12.062
tors. eta vs tors. theta energy: -30.576
Dist. restrs. and SS energy: 7.773 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 181
Temperature: 0.900000
Total energy: -563.304434 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.304434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.446068 (E_RNA)
where:
Base-Base interactions energy: -394.199
where: short stacking energy: -153.660
Base-Backbone interact. energy: -0.004
local terms energy: -169.243567
where:
bonds (distance) C4'-P energy: -26.096
bonds (distance) P-C4' energy: -34.767
flat angles C4'-P-C4' energy: -35.518
flat angles P-C4'-P energy: -24.923
tors. eta vs tors. theta energy: -47.939
Dist. restrs. and SS energy: 0.142 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 181
Temperature: 0.950000
Total energy: -546.709258 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.709258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.186126 (E_RNA)
where:
Base-Base interactions energy: -399.135
where: short stacking energy: -159.369
Base-Backbone interact. energy: -0.032
local terms energy: -148.018961
where:
bonds (distance) C4'-P energy: -26.124
bonds (distance) P-C4' energy: -29.137
flat angles C4'-P-C4' energy: -23.399
flat angles P-C4'-P energy: -20.451
tors. eta vs tors. theta energy: -48.908
Dist. restrs. and SS energy: 0.477 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 181
Temperature: 1.000000
Total energy: -547.351065 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.351065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.446981 (E_RNA)
where:
Base-Base interactions energy: -398.357
where: short stacking energy: -156.679
Base-Backbone interact. energy: 0.390
local terms energy: -149.480680
where:
bonds (distance) C4'-P energy: -23.632
bonds (distance) P-C4' energy: -23.603
flat angles C4'-P-C4' energy: -28.828
flat angles P-C4'-P energy: -24.797
tors. eta vs tors. theta energy: -48.620
Dist. restrs. and SS energy: 0.096 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 181
Temperature: 1.050000
Total energy: -540.206148 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.206148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.420697 (E_RNA)
where:
Base-Base interactions energy: -391.524
where: short stacking energy: -152.507
Base-Backbone interact. energy: -0.004
local terms energy: -149.102063
where:
bonds (distance) C4'-P energy: -24.880
bonds (distance) P-C4' energy: -26.744
flat angles C4'-P-C4' energy: -30.716
flat angles P-C4'-P energy: -22.180
tors. eta vs tors. theta energy: -44.582
Dist. restrs. and SS energy: 0.215 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.210 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 181
Temperature: 1.100000
Total energy: -525.650855 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.650855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.757258 (E_RNA)
where:
Base-Base interactions energy: -377.654
where: short stacking energy: -143.230
Base-Backbone interact. energy: -0.014
local terms energy: -148.125869
where:
bonds (distance) C4'-P energy: -23.795
bonds (distance) P-C4' energy: -23.741
flat angles C4'-P-C4' energy: -32.533
flat angles P-C4'-P energy: -22.395
tors. eta vs tors. theta energy: -45.661
Dist. restrs. and SS energy: 0.106 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.037 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 181
Temperature: 1.150000
Total energy: -524.027931 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.027931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.495824 (E_RNA)
where:
Base-Base interactions energy: -374.243
where: short stacking energy: -145.409
Base-Backbone interact. energy: -0.002
local terms energy: -150.250952
where:
bonds (distance) C4'-P energy: -23.651
bonds (distance) P-C4' energy: -27.955
flat angles C4'-P-C4' energy: -29.972
flat angles P-C4'-P energy: -22.129
tors. eta vs tors. theta energy: -46.545
Dist. restrs. and SS energy: 0.468 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 181
Temperature: 1.200000
Total energy: -512.239281 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.239281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.345572 (E_RNA)
where:
Base-Base interactions energy: -378.658
where: short stacking energy: -151.745
Base-Backbone interact. energy: -0.700
local terms energy: -132.987198
where:
bonds (distance) C4'-P energy: -18.935
bonds (distance) P-C4' energy: -24.020
flat angles C4'-P-C4' energy: -26.865
flat angles P-C4'-P energy: -19.274
tors. eta vs tors. theta energy: -43.894
Dist. restrs. and SS energy: 0.106 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 181
Temperature: 1.250000
Total energy: -498.809562 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -498.809562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.073329 (E_RNA)
where:
Base-Base interactions energy: -364.498
where: short stacking energy: -133.287
Base-Backbone interact. energy: -0.081
local terms energy: -134.494202
where:
bonds (distance) C4'-P energy: -22.633
bonds (distance) P-C4' energy: -26.614
flat angles C4'-P-C4' energy: -25.833
flat angles P-C4'-P energy: -20.164
tors. eta vs tors. theta energy: -39.249
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: 181
Temperature: 1.300000
Total energy: -437.700510 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -437.700510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -440.692722 (E_RNA)
where:
Base-Base interactions energy: -319.219
where: short stacking energy: -120.170
Base-Backbone interact. energy: -0.068
local terms energy: -121.405369
where:
bonds (distance) C4'-P energy: -25.961
bonds (distance) P-C4' energy: -31.821
flat angles C4'-P-C4' energy: -25.675
flat angles P-C4'-P energy: -5.125
tors. eta vs tors. theta energy: -32.823
Dist. restrs. and SS energy: 2.992 (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: 5
=====================================
Write number: 181
Temperature: 1.350000
Total energy: -415.719109 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -415.719109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -423.145639 (E_RNA)
where:
Base-Base interactions energy: -293.555
where: short stacking energy: -110.138
Base-Backbone interact. energy: -0.816
local terms energy: -128.775535
where:
bonds (distance) C4'-P energy: -18.610
bonds (distance) P-C4' energy: -30.174
flat angles C4'-P-C4' energy: -30.044
flat angles P-C4'-P energy: -15.769
tors. eta vs tors. theta energy: -34.179
Dist. restrs. and SS energy: 7.427 (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: 6
=====================================
Write number: 182
Temperature: 0.900000
Total energy: -567.117366 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -567.117366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -567.317339 (E_RNA)
where:
Base-Base interactions energy: -400.700
where: short stacking energy: -158.433
Base-Backbone interact. energy: -0.000
local terms energy: -166.616515
where:
bonds (distance) C4'-P energy: -31.961
bonds (distance) P-C4' energy: -28.755
flat angles C4'-P-C4' energy: -31.837
flat angles P-C4'-P energy: -23.695
tors. eta vs tors. theta energy: -50.369
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: 3
=====================================
Write number: 182
Temperature: 0.950000
Total energy: -544.002805 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.002805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.237266 (E_RNA)
where:
Base-Base interactions energy: -392.481
where: short stacking energy: -153.312
Base-Backbone interact. energy: -0.304
local terms energy: -151.451898
where:
bonds (distance) C4'-P energy: -25.656
bonds (distance) P-C4' energy: -26.191
flat angles C4'-P-C4' energy: -32.490
flat angles P-C4'-P energy: -20.475
tors. eta vs tors. theta energy: -46.640
Dist. restrs. and SS energy: 0.234 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 182
Temperature: 1.000000
Total energy: -544.386079 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.386079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.515893 (E_RNA)
where:
Base-Base interactions energy: -386.845
where: short stacking energy: -148.263
Base-Backbone interact. energy: 0.787
local terms energy: -158.458357
where:
bonds (distance) C4'-P energy: -26.448
bonds (distance) P-C4' energy: -29.613
flat angles C4'-P-C4' energy: -32.319
flat angles P-C4'-P energy: -24.824
tors. eta vs tors. theta energy: -45.254
Dist. restrs. and SS energy: 0.130 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 182
Temperature: 1.050000
Total energy: -534.607534 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.607534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.346685 (E_RNA)
where:
Base-Base interactions energy: -388.516
where: short stacking energy: -154.564
Base-Backbone interact. energy: -0.044
local terms energy: -146.787021
where:
bonds (distance) C4'-P energy: -21.448
bonds (distance) P-C4' energy: -30.046
flat angles C4'-P-C4' energy: -24.896
flat angles P-C4'-P energy: -21.104
tors. eta vs tors. theta energy: -49.293
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: 7
=====================================
Write number: 182
Temperature: 1.100000
Total energy: -530.782804 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.782804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.074186 (E_RNA)
where:
Base-Base interactions energy: -388.646
where: short stacking energy: -148.469
Base-Backbone interact. energy: -0.258
local terms energy: -142.170155
where:
bonds (distance) C4'-P energy: -25.283
bonds (distance) P-C4' energy: -22.065
flat angles C4'-P-C4' energy: -31.560
flat angles P-C4'-P energy: -19.402
tors. eta vs tors. theta energy: -43.861
Dist. restrs. and SS energy: 0.291 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 182
Temperature: 1.150000
Total energy: -524.049526 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.049526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.301446 (E_RNA)
where:
Base-Base interactions energy: -367.707
where: short stacking energy: -144.646
Base-Backbone interact. energy: -0.000
local terms energy: -156.593766
where:
bonds (distance) C4'-P energy: -22.421
bonds (distance) P-C4' energy: -33.346
flat angles C4'-P-C4' energy: -30.939
flat angles P-C4'-P energy: -24.516
tors. eta vs tors. theta energy: -45.372
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: 10
=====================================
Write number: 182
Temperature: 1.200000
Total energy: -502.578802 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.578802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.867600 (E_RNA)
where:
Base-Base interactions energy: -372.208
where: short stacking energy: -141.272
Base-Backbone interact. energy: -0.006
local terms energy: -130.653171
where:
bonds (distance) C4'-P energy: -19.118
bonds (distance) P-C4' energy: -27.829
flat angles C4'-P-C4' energy: -26.080
flat angles P-C4'-P energy: -19.518
tors. eta vs tors. theta energy: -38.109
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: 1
=====================================
Write number: 182
Temperature: 1.250000
Total energy: -491.108802 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -491.108802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -491.656767 (E_RNA)
where:
Base-Base interactions energy: -356.872
where: short stacking energy: -132.833
Base-Backbone interact. energy: 0.494
local terms energy: -135.349296
where:
bonds (distance) C4'-P energy: -18.771
bonds (distance) P-C4' energy: -26.772
flat angles C4'-P-C4' energy: -27.761
flat angles P-C4'-P energy: -22.072
tors. eta vs tors. theta energy: -39.974
Dist. restrs. and SS energy: 0.548 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.070 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 182
Temperature: 1.300000
Total energy: -431.632521 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -431.632521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -433.445484 (E_RNA)
where:
Base-Base interactions energy: -309.655
where: short stacking energy: -118.328
Base-Backbone interact. energy: 0.926
local terms energy: -124.716988
where:
bonds (distance) C4'-P energy: -21.047
bonds (distance) P-C4' energy: -22.645
flat angles C4'-P-C4' energy: -29.371
flat angles P-C4'-P energy: -18.746
tors. eta vs tors. theta energy: -32.908
Dist. restrs. and SS energy: 1.813 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 182
Temperature: 1.350000
Total energy: -418.525073 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -418.525073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -419.403141 (E_RNA)
where:
Base-Base interactions energy: -322.482
where: short stacking energy: -108.863
Base-Backbone interact. energy: -0.024
local terms energy: -96.897057
where:
bonds (distance) C4'-P energy: -16.647
bonds (distance) P-C4' energy: -22.054
flat angles C4'-P-C4' energy: -19.161
flat angles P-C4'-P energy: -11.427
tors. eta vs tors. theta energy: -27.608
Dist. restrs. and SS energy: 0.878 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 183
Temperature: 0.900000
Total energy: -558.786579 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.786579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.877602 (E_RNA)
where:
Base-Base interactions energy: -397.396
where: short stacking energy: -157.236
Base-Backbone interact. energy: -0.002
local terms energy: -161.479129
where:
bonds (distance) C4'-P energy: -24.936
bonds (distance) P-C4' energy: -31.368
flat angles C4'-P-C4' energy: -32.869
flat angles P-C4'-P energy: -25.011
tors. eta vs tors. theta energy: -47.296
Dist. restrs. and SS energy: 0.091 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 183
Temperature: 0.950000
Total energy: -544.759446 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.759446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.957320 (E_RNA)
where:
Base-Base interactions energy: -382.310
where: short stacking energy: -148.333
Base-Backbone interact. energy: -0.031
local terms energy: -162.615616
where:
bonds (distance) C4'-P energy: -28.636
bonds (distance) P-C4' energy: -31.152
flat angles C4'-P-C4' energy: -32.496
flat angles P-C4'-P energy: -24.029
tors. eta vs tors. theta energy: -46.302
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: 3
=====================================
Write number: 183
Temperature: 1.000000
Total energy: -535.028705 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.028705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.471911 (E_RNA)
where:
Base-Base interactions energy: -390.674
where: short stacking energy: -155.190
Base-Backbone interact. energy: -0.001
local terms energy: -146.041737
where:
bonds (distance) C4'-P energy: -21.548
bonds (distance) P-C4' energy: -20.286
flat angles C4'-P-C4' energy: -33.736
flat angles P-C4'-P energy: -25.297
tors. eta vs tors. theta energy: -45.175
Dist. restrs. and SS energy: 0.443 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.245 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 183
Temperature: 1.050000
Total energy: -532.798292 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.798292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.066640 (E_RNA)
where:
Base-Base interactions energy: -378.290
where: short stacking energy: -145.393
Base-Backbone interact. energy: -0.251
local terms energy: -154.525407
where:
bonds (distance) C4'-P energy: -22.665
bonds (distance) P-C4' energy: -29.696
flat angles C4'-P-C4' energy: -31.493
flat angles P-C4'-P energy: -23.415
tors. eta vs tors. theta energy: -47.257
Dist. restrs. and SS energy: 0.268 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 183
Temperature: 1.100000
Total energy: -529.588281 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.588281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.684571 (E_RNA)
where:
Base-Base interactions energy: -379.619
where: short stacking energy: -143.531
Base-Backbone interact. energy: -0.037
local terms energy: -150.027708
where:
bonds (distance) C4'-P energy: -30.504
bonds (distance) P-C4' energy: -23.770
flat angles C4'-P-C4' energy: -28.442
flat angles P-C4'-P energy: -19.877
tors. eta vs tors. theta energy: -47.435
Dist. restrs. and SS energy: 0.096 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 183
Temperature: 1.150000
Total energy: -535.182746 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.182746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.383499 (E_RNA)
where:
Base-Base interactions energy: -382.234
where: short stacking energy: -151.462
Base-Backbone interact. energy: -0.579
local terms energy: -152.570575
where:
bonds (distance) C4'-P energy: -24.221
bonds (distance) P-C4' energy: -25.933
flat angles C4'-P-C4' energy: -32.443
flat angles P-C4'-P energy: -21.848
tors. eta vs tors. theta energy: -48.126
Dist. restrs. and SS energy: 0.201 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 183
Temperature: 1.200000
Total energy: -503.460949 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.460949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.055398 (E_RNA)
where:
Base-Base interactions energy: -369.950
where: short stacking energy: -140.870
Base-Backbone interact. energy: 0.050
local terms energy: -134.155153
where:
bonds (distance) C4'-P energy: -21.100
bonds (distance) P-C4' energy: -20.681
flat angles C4'-P-C4' energy: -24.654
flat angles P-C4'-P energy: -21.590
tors. eta vs tors. theta energy: -46.131
Dist. restrs. and SS energy: 0.594 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 183
Temperature: 1.250000
Total energy: -451.175598 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -451.175598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -454.416342 (E_RNA)
where:
Base-Base interactions energy: -323.749
where: short stacking energy: -126.352
Base-Backbone interact. energy: 3.470
local terms energy: -134.137793
where:
bonds (distance) C4'-P energy: -27.284
bonds (distance) P-C4' energy: -27.035
flat angles C4'-P-C4' energy: -23.658
flat angles P-C4'-P energy: -20.295
tors. eta vs tors. theta energy: -35.866
Dist. restrs. and SS energy: 3.241 (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: 1
=====================================
Write number: 183
Temperature: 1.300000
Total energy: -493.351887 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -493.351887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -494.098585 (E_RNA)
where:
Base-Base interactions energy: -360.693
where: short stacking energy: -139.089
Base-Backbone interact. energy: -0.028
local terms energy: -133.378083
where:
bonds (distance) C4'-P energy: -28.334
bonds (distance) P-C4' energy: -18.786
flat angles C4'-P-C4' energy: -28.143
flat angles P-C4'-P energy: -15.194
tors. eta vs tors. theta energy: -42.922
Dist. restrs. and SS energy: 0.747 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 183
Temperature: 1.350000
Total energy: -423.133423 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -423.133423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -425.040276 (E_RNA)
where:
Base-Base interactions energy: -326.575
where: short stacking energy: -121.946
Base-Backbone interact. energy: 1.780
local terms energy: -100.245714
where:
bonds (distance) C4'-P energy: -9.554
bonds (distance) P-C4' energy: -20.365
flat angles C4'-P-C4' energy: -25.717
flat angles P-C4'-P energy: -14.264
tors. eta vs tors. theta energy: -30.345
Dist. restrs. and SS energy: 1.907 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 184
Temperature: 0.900000
Total energy: -558.160066 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.160066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.411732 (E_RNA)
where:
Base-Base interactions energy: -399.580
where: short stacking energy: -154.212
Base-Backbone interact. energy: -0.001
local terms energy: -159.982106
where:
bonds (distance) C4'-P energy: -30.711
bonds (distance) P-C4' energy: -31.069
flat angles C4'-P-C4' energy: -30.302
flat angles P-C4'-P energy: -22.909
tors. eta vs tors. theta energy: -44.992
Dist. restrs. and SS energy: 0.252 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.151 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 184
Temperature: 0.950000
Total energy: -555.810617 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.810617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.889046 (E_RNA)
where:
Base-Base interactions energy: -398.107
where: short stacking energy: -162.057
Base-Backbone interact. energy: 0.690
local terms energy: -158.471550
where:
bonds (distance) C4'-P energy: -27.521
bonds (distance) P-C4' energy: -31.689
flat angles C4'-P-C4' energy: -27.691
flat angles P-C4'-P energy: -24.668
tors. eta vs tors. theta energy: -46.902
Dist. restrs. and SS energy: 0.078 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 184
Temperature: 1.000000
Total energy: -545.625929 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.625929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.869488 (E_RNA)
where:
Base-Base interactions energy: -391.861
where: short stacking energy: -155.490
Base-Backbone interact. energy: -0.005
local terms energy: -154.002960
where:
bonds (distance) C4'-P energy: -29.431
bonds (distance) P-C4' energy: -26.065
flat angles C4'-P-C4' energy: -28.705
flat angles P-C4'-P energy: -24.586
tors. eta vs tors. theta energy: -45.215
Dist. restrs. and SS energy: 0.244 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 184
Temperature: 1.050000
Total energy: -536.944077 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.944077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.374048 (E_RNA)
where:
Base-Base interactions energy: -378.690
where: short stacking energy: -151.530
Base-Backbone interact. energy: -0.001
local terms energy: -159.160816
where:
bonds (distance) C4'-P energy: -28.888
bonds (distance) P-C4' energy: -26.895
flat angles C4'-P-C4' energy: -32.663
flat angles P-C4'-P energy: -25.331
tors. eta vs tors. theta energy: -45.384
Dist. restrs. and SS energy: 0.430 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.479 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 184
Temperature: 1.100000
Total energy: -547.711612 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.711612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.788941 (E_RNA)
where:
Base-Base interactions energy: -385.834
where: short stacking energy: -150.506
Base-Backbone interact. energy: -0.002
local terms energy: -161.952856
where:
bonds (distance) C4'-P energy: -27.593
bonds (distance) P-C4' energy: -30.431
flat angles C4'-P-C4' energy: -33.955
flat angles P-C4'-P energy: -20.244
tors. eta vs tors. theta energy: -49.729
Dist. restrs. and SS energy: 0.077 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 184
Temperature: 1.150000
Total energy: -509.137022 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.137022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.554394 (E_RNA)
where:
Base-Base interactions energy: -365.782
where: short stacking energy: -137.871
Base-Backbone interact. energy: -0.151
local terms energy: -143.621152
where:
bonds (distance) C4'-P energy: -22.753
bonds (distance) P-C4' energy: -28.164
flat angles C4'-P-C4' energy: -28.835
flat angles P-C4'-P energy: -18.947
tors. eta vs tors. theta energy: -44.923
Dist. restrs. and SS energy: 0.417 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 184
Temperature: 1.200000
Total energy: -503.516138 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.516138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.907321 (E_RNA)
where:
Base-Base interactions energy: -369.466
where: short stacking energy: -141.220
Base-Backbone interact. energy: -0.401
local terms energy: -134.655250
where:
bonds (distance) C4'-P energy: -23.328
bonds (distance) P-C4' energy: -24.526
flat angles C4'-P-C4' energy: -26.667
flat angles P-C4'-P energy: -18.218
tors. eta vs tors. theta energy: -41.917
Dist. restrs. and SS energy: 0.391 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.614 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 184
Temperature: 1.250000
Total energy: -441.108987 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -441.108987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -442.370109 (E_RNA)
where:
Base-Base interactions energy: -313.300
where: short stacking energy: -116.650
Base-Backbone interact. energy: 0.872
local terms energy: -131.357598
where:
bonds (distance) C4'-P energy: -28.752
bonds (distance) P-C4' energy: -25.442
flat angles C4'-P-C4' energy: -26.552
flat angles P-C4'-P energy: -19.428
tors. eta vs tors. theta energy: -31.183
Dist. restrs. and SS energy: 1.261 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.415 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 184
Temperature: 1.300000
Total energy: -491.642495 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -491.642495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -491.878259 (E_RNA)
where:
Base-Base interactions energy: -359.001
where: short stacking energy: -133.378
Base-Backbone interact. energy: -0.740
local terms energy: -132.137196
where:
bonds (distance) C4'-P energy: -20.117
bonds (distance) P-C4' energy: -23.950
flat angles C4'-P-C4' energy: -24.797
flat angles P-C4'-P energy: -19.780
tors. eta vs tors. theta energy: -43.494
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: 10, replica: 8
=====================================
Write number: 184
Temperature: 1.350000
Total energy: -433.601991 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -433.601991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -440.238166 (E_RNA)
where:
Base-Base interactions energy: -321.131
where: short stacking energy: -114.162
Base-Backbone interact. energy: 1.896
local terms energy: -121.003359
where:
bonds (distance) C4'-P energy: -18.734
bonds (distance) P-C4' energy: -27.545
flat angles C4'-P-C4' energy: -20.666
flat angles P-C4'-P energy: -20.815
tors. eta vs tors. theta energy: -33.244
Dist. restrs. and SS energy: 6.636 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 185
Temperature: 0.900000
Total energy: -558.969899 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.969899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.390189 (E_RNA)
where:
Base-Base interactions energy: -399.376
where: short stacking energy: -154.752
Base-Backbone interact. energy: -0.001
local terms energy: -160.013695
where:
bonds (distance) C4'-P energy: -28.511
bonds (distance) P-C4' energy: -24.975
flat angles C4'-P-C4' energy: -33.146
flat angles P-C4'-P energy: -25.859
tors. eta vs tors. theta energy: -47.522
Dist. restrs. and SS energy: 0.420 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 185
Temperature: 0.950000
Total energy: -562.601129 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.601129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.728145 (E_RNA)
where:
Base-Base interactions energy: -395.478
where: short stacking energy: -155.883
Base-Backbone interact. energy: -0.003
local terms energy: -167.246454
where:
bonds (distance) C4'-P energy: -28.037
bonds (distance) P-C4' energy: -27.490
flat angles C4'-P-C4' energy: -33.379
flat angles P-C4'-P energy: -26.650
tors. eta vs tors. theta energy: -51.691
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: 3, replica: 7
=====================================
Write number: 185
Temperature: 1.000000
Total energy: -546.799444 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.799444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.026589 (E_RNA)
where:
Base-Base interactions energy: -388.205
where: short stacking energy: -153.396
Base-Backbone interact. energy: -0.286
local terms energy: -158.799811
where:
bonds (distance) C4'-P energy: -25.704
bonds (distance) P-C4' energy: -31.745
flat angles C4'-P-C4' energy: -28.909
flat angles P-C4'-P energy: -24.577
tors. eta vs tors. theta energy: -47.864
Dist. restrs. and SS energy: 0.227 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.264 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 185
Temperature: 1.050000
Total energy: -543.821813 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.821813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.147603 (E_RNA)
where:
Base-Base interactions energy: -389.035
where: short stacking energy: -149.205
Base-Backbone interact. energy: -0.003
local terms energy: -155.108900
where:
bonds (distance) C4'-P energy: -23.697
bonds (distance) P-C4' energy: -31.733
flat angles C4'-P-C4' energy: -25.583
flat angles P-C4'-P energy: -22.372
tors. eta vs tors. theta energy: -51.725
Dist. restrs. and SS energy: 0.326 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 185
Temperature: 1.100000
Total energy: -532.844650 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.844650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.276737 (E_RNA)
where:
Base-Base interactions energy: -385.714
where: short stacking energy: -148.552
Base-Backbone interact. energy: -0.041
local terms energy: -147.521803
where:
bonds (distance) C4'-P energy: -25.916
bonds (distance) P-C4' energy: -22.706
flat angles C4'-P-C4' energy: -30.112
flat angles P-C4'-P energy: -23.410
tors. eta vs tors. theta energy: -45.378
Dist. restrs. and SS energy: 0.432 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 185
Temperature: 1.150000
Total energy: -519.181169 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.181169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.445923 (E_RNA)
where:
Base-Base interactions energy: -370.303
where: short stacking energy: -148.952
Base-Backbone interact. energy: -0.098
local terms energy: -149.398902
where:
bonds (distance) C4'-P energy: -30.598
bonds (distance) P-C4' energy: -29.744
flat angles C4'-P-C4' energy: -22.813
flat angles P-C4'-P energy: -21.018
tors. eta vs tors. theta energy: -45.226
Dist. restrs. and SS energy: 0.265 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.353 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 185
Temperature: 1.200000
Total energy: -513.370843 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.370843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.566770 (E_RNA)
where:
Base-Base interactions energy: -372.347
where: short stacking energy: -140.616
Base-Backbone interact. energy: -0.014
local terms energy: -141.205995
where:
bonds (distance) C4'-P energy: -20.487
bonds (distance) P-C4' energy: -28.894
flat angles C4'-P-C4' energy: -24.801
flat angles P-C4'-P energy: -20.629
tors. eta vs tors. theta energy: -46.394
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: 1
=====================================
Write number: 185
Temperature: 1.250000
Total energy: -496.443505 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -496.443505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -496.915619 (E_RNA)
where:
Base-Base interactions energy: -358.948
where: short stacking energy: -135.834
Base-Backbone interact. energy: -0.693
local terms energy: -137.274574
where:
bonds (distance) C4'-P energy: -20.646
bonds (distance) P-C4' energy: -28.522
flat angles C4'-P-C4' energy: -32.163
flat angles P-C4'-P energy: -15.098
tors. eta vs tors. theta energy: -40.846
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: 5
=====================================
Write number: 185
Temperature: 1.300000
Total energy: -431.916409 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -431.916409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -433.988882 (E_RNA)
where:
Base-Base interactions energy: -321.791
where: short stacking energy: -118.316
Base-Backbone interact. energy: 0.770
local terms energy: -112.968446
where:
bonds (distance) C4'-P energy: -17.139
bonds (distance) P-C4' energy: -29.190
flat angles C4'-P-C4' energy: -23.877
flat angles P-C4'-P energy: -14.417
tors. eta vs tors. theta energy: -28.345
Dist. restrs. and SS energy: 2.072 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 185
Temperature: 1.350000
Total energy: -430.487217 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -430.487217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -431.687575 (E_RNA)
where:
Base-Base interactions energy: -317.423
where: short stacking energy: -114.791
Base-Backbone interact. energy: 0.383
local terms energy: -114.647248
where:
bonds (distance) C4'-P energy: -25.895
bonds (distance) P-C4' energy: -20.926
flat angles C4'-P-C4' energy: -26.085
flat angles P-C4'-P energy: -10.236
tors. eta vs tors. theta energy: -31.506
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: 9
=====================================
Write number: 186
Temperature: 0.900000
Total energy: -555.190666 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.190666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.290123 (E_RNA)
where:
Base-Base interactions energy: -392.605
where: short stacking energy: -148.103
Base-Backbone interact. energy: -0.021
local terms energy: -162.664186
where:
bonds (distance) C4'-P energy: -28.552
bonds (distance) P-C4' energy: -28.635
flat angles C4'-P-C4' energy: -33.976
flat angles P-C4'-P energy: -26.055
tors. eta vs tors. theta energy: -45.447
Dist. restrs. and SS energy: 0.099 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 186
Temperature: 0.950000
Total energy: -551.911927 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.911927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.348656 (E_RNA)
where:
Base-Base interactions energy: -395.562
where: short stacking energy: -157.646
Base-Backbone interact. energy: -0.006
local terms energy: -156.780982
where:
bonds (distance) C4'-P energy: -24.236
bonds (distance) P-C4' energy: -29.910
flat angles C4'-P-C4' energy: -30.434
flat angles P-C4'-P energy: -22.715
tors. eta vs tors. theta energy: -49.485
Dist. restrs. and SS energy: 0.437 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 186
Temperature: 1.000000
Total energy: -557.446219 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.446219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.115429 (E_RNA)
where:
Base-Base interactions energy: -399.930
where: short stacking energy: -159.792
Base-Backbone interact. energy: -0.003
local terms energy: -158.181862
where:
bonds (distance) C4'-P energy: -22.529
bonds (distance) P-C4' energy: -29.708
flat angles C4'-P-C4' energy: -32.797
flat angles P-C4'-P energy: -22.903
tors. eta vs tors. theta energy: -50.246
Dist. restrs. and SS energy: 0.669 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 186
Temperature: 1.050000
Total energy: -551.622920 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.622920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.985455 (E_RNA)
where:
Base-Base interactions energy: -391.590
where: short stacking energy: -156.416
Base-Backbone interact. energy: -0.001
local terms energy: -160.393752
where:
bonds (distance) C4'-P energy: -20.544
bonds (distance) P-C4' energy: -29.134
flat angles C4'-P-C4' energy: -33.977
flat angles P-C4'-P energy: -23.992
tors. eta vs tors. theta energy: -52.748
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: 3
=====================================
Write number: 186
Temperature: 1.100000
Total energy: -529.957879 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.957879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.251984 (E_RNA)
where:
Base-Base interactions energy: -383.148
where: short stacking energy: -146.758
Base-Backbone interact. energy: -0.001
local terms energy: -147.247883
where:
bonds (distance) C4'-P energy: -21.068
bonds (distance) P-C4' energy: -24.369
flat angles C4'-P-C4' energy: -33.070
flat angles P-C4'-P energy: -21.397
tors. eta vs tors. theta energy: -47.344
Dist. restrs. and SS energy: 0.294 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.145 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 186
Temperature: 1.150000
Total energy: -533.861344 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.861344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.215953 (E_RNA)
where:
Base-Base interactions energy: -381.333
where: short stacking energy: -149.296
Base-Backbone interact. energy: -0.002
local terms energy: -153.378230
where:
bonds (distance) C4'-P energy: -27.483
bonds (distance) P-C4' energy: -21.983
flat angles C4'-P-C4' energy: -33.370
flat angles P-C4'-P energy: -25.037
tors. eta vs tors. theta energy: -45.505
Dist. restrs. and SS energy: 0.355 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.497 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 186
Temperature: 1.200000
Total energy: -520.044082 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.044082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.458074 (E_RNA)
where:
Base-Base interactions energy: -384.116
where: short stacking energy: -149.603
Base-Backbone interact. energy: -0.296
local terms energy: -136.054909
where:
bonds (distance) C4'-P energy: -21.163
bonds (distance) P-C4' energy: -15.413
flat angles C4'-P-C4' energy: -28.852
flat angles P-C4'-P energy: -20.465
tors. eta vs tors. theta energy: -50.161
Dist. restrs. and SS energy: 0.414 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.009 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 186
Temperature: 1.250000
Total energy: -503.885352 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.885352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.434001 (E_RNA)
where:
Base-Base interactions energy: -358.707
where: short stacking energy: -134.319
Base-Backbone interact. energy: -0.006
local terms energy: -145.720583
where:
bonds (distance) C4'-P energy: -24.078
bonds (distance) P-C4' energy: -27.411
flat angles C4'-P-C4' energy: -30.529
flat angles P-C4'-P energy: -20.616
tors. eta vs tors. theta energy: -43.086
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: 186
Temperature: 1.300000
Total energy: -437.798890 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -437.798890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -439.210498 (E_RNA)
where:
Base-Base interactions energy: -320.550
where: short stacking energy: -117.240
Base-Backbone interact. energy: 0.359
local terms energy: -119.019815
where:
bonds (distance) C4'-P energy: -30.711
bonds (distance) P-C4' energy: -20.723
flat angles C4'-P-C4' energy: -29.918
flat angles P-C4'-P energy: -6.501
tors. eta vs tors. theta energy: -31.167
Dist. restrs. and SS energy: 1.412 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 186
Temperature: 1.350000
Total energy: -425.377227 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -425.377227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -428.416874 (E_RNA)
where:
Base-Base interactions energy: -304.005
where: short stacking energy: -120.259
Base-Backbone interact. energy: 1.444
local terms energy: -125.855855
where:
bonds (distance) C4'-P energy: -24.381
bonds (distance) P-C4' energy: -19.185
flat angles C4'-P-C4' energy: -28.714
flat angles P-C4'-P energy: -17.747
tors. eta vs tors. theta energy: -35.829
Dist. restrs. and SS energy: 3.040 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 187
Temperature: 0.900000
Total energy: -561.562378 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.562378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.571746 (E_RNA)
where:
Base-Base interactions energy: -401.144
where: short stacking energy: -157.443
Base-Backbone interact. energy: -0.028
local terms energy: -160.399749
where:
bonds (distance) C4'-P energy: -18.627
bonds (distance) P-C4' energy: -30.649
flat angles C4'-P-C4' energy: -34.374
flat angles P-C4'-P energy: -26.169
tors. eta vs tors. theta energy: -50.581
Dist. restrs. and SS energy: 0.009 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 187
Temperature: 0.950000
Total energy: -555.198421 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.198421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.450465 (E_RNA)
where:
Base-Base interactions energy: -396.698
where: short stacking energy: -158.313
Base-Backbone interact. energy: -0.006
local terms energy: -159.777242
where:
bonds (distance) C4'-P energy: -29.600
bonds (distance) P-C4' energy: -26.355
flat angles C4'-P-C4' energy: -34.717
flat angles P-C4'-P energy: -21.745
tors. eta vs tors. theta energy: -47.359
Dist. restrs. and SS energy: 0.252 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.030 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 187
Temperature: 1.000000
Total energy: -548.114927 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.114927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.531010 (E_RNA)
where:
Base-Base interactions energy: -382.999
where: short stacking energy: -153.777
Base-Backbone interact. energy: -0.009
local terms energy: -166.058887
where:
bonds (distance) C4'-P energy: -26.358
bonds (distance) P-C4' energy: -30.830
flat angles C4'-P-C4' energy: -33.131
flat angles P-C4'-P energy: -26.630
tors. eta vs tors. theta energy: -49.110
Dist. restrs. and SS energy: 0.416 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.535 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 187
Temperature: 1.050000
Total energy: -531.688523 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.688523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.104049 (E_RNA)
where:
Base-Base interactions energy: -375.184
where: short stacking energy: -151.595
Base-Backbone interact. energy: -0.003
local terms energy: -157.563054
where:
bonds (distance) C4'-P energy: -30.730
bonds (distance) P-C4' energy: -27.349
flat angles C4'-P-C4' energy: -29.821
flat angles P-C4'-P energy: -23.096
tors. eta vs tors. theta energy: -46.566
Dist. restrs. and SS energy: 0.416 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.646 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 187
Temperature: 1.100000
Total energy: -536.518055 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.518055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.197089 (E_RNA)
where:
Base-Base interactions energy: -389.192
where: short stacking energy: -151.618
Base-Backbone interact. energy: -0.816
local terms energy: -147.189524
where:
bonds (distance) C4'-P energy: -26.008
bonds (distance) P-C4' energy: -22.710
flat angles C4'-P-C4' energy: -27.324
flat angles P-C4'-P energy: -24.439
tors. eta vs tors. theta energy: -46.709
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: 6, replica: 1
=====================================
Write number: 187
Temperature: 1.150000
Total energy: -531.989456 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.989456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.220454 (E_RNA)
where:
Base-Base interactions energy: -388.927
where: short stacking energy: -152.658
Base-Backbone interact. energy: -0.007
local terms energy: -143.568544
where:
bonds (distance) C4'-P energy: -24.300
bonds (distance) P-C4' energy: -28.343
flat angles C4'-P-C4' energy: -30.251
flat angles P-C4'-P energy: -15.111
tors. eta vs tors. theta energy: -45.564
Dist. restrs. and SS energy: 0.231 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.282 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 187
Temperature: 1.200000
Total energy: -518.380562 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.380562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.700379 (E_RNA)
where:
Base-Base interactions energy: -373.777
where: short stacking energy: -144.582
Base-Backbone interact. energy: 0.253
local terms energy: -145.176458
where:
bonds (distance) C4'-P energy: -27.922
bonds (distance) P-C4' energy: -21.160
flat angles C4'-P-C4' energy: -29.426
flat angles P-C4'-P energy: -19.966
tors. eta vs tors. theta energy: -46.702
Dist. restrs. and SS energy: 0.320 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 187
Temperature: 1.250000
Total energy: -439.467084 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -439.467084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -440.826451 (E_RNA)
where:
Base-Base interactions energy: -334.977
where: short stacking energy: -117.541
Base-Backbone interact. energy: 2.144
local terms energy: -107.992875
where:
bonds (distance) C4'-P energy: -20.337
bonds (distance) P-C4' energy: -16.110
flat angles C4'-P-C4' energy: -24.839
flat angles P-C4'-P energy: -15.656
tors. eta vs tors. theta energy: -31.052
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: 10
=====================================
Write number: 187
Temperature: 1.300000
Total energy: -496.039155 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -496.039155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -496.627127 (E_RNA)
where:
Base-Base interactions energy: -367.574
where: short stacking energy: -138.384
Base-Backbone interact. energy: -1.088
local terms energy: -127.964480
where:
bonds (distance) C4'-P energy: -13.724
bonds (distance) P-C4' energy: -26.562
flat angles C4'-P-C4' energy: -30.192
flat angles P-C4'-P energy: -14.873
tors. eta vs tors. theta energy: -42.615
Dist. restrs. and SS energy: 0.588 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 187
Temperature: 1.350000
Total energy: -403.008056 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -403.008056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -404.377810 (E_RNA)
where:
Base-Base interactions energy: -287.564
where: short stacking energy: -96.261
Base-Backbone interact. energy: -0.457
local terms energy: -116.356884
where:
bonds (distance) C4'-P energy: -19.652
bonds (distance) P-C4' energy: -26.582
flat angles C4'-P-C4' energy: -25.096
flat angles P-C4'-P energy: -21.138
tors. eta vs tors. theta energy: -23.889
Dist. restrs. and SS energy: 1.370 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 188
Temperature: 0.900000
Total energy: -565.437271 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.437271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.471197 (E_RNA)
where:
Base-Base interactions energy: -399.081
where: short stacking energy: -159.988
Base-Backbone interact. energy: -0.003
local terms energy: -166.387169
where:
bonds (distance) C4'-P energy: -27.894
bonds (distance) P-C4' energy: -30.040
flat angles C4'-P-C4' energy: -36.212
flat angles P-C4'-P energy: -25.284
tors. eta vs tors. theta energy: -46.956
Dist. restrs. and SS energy: 0.034 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 188
Temperature: 0.950000
Total energy: -570.324915 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -570.324915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -570.633070 (E_RNA)
where:
Base-Base interactions energy: -405.684
where: short stacking energy: -167.034
Base-Backbone interact. energy: -0.019
local terms energy: -164.930906
where:
bonds (distance) C4'-P energy: -29.558
bonds (distance) P-C4' energy: -29.362
flat angles C4'-P-C4' energy: -31.653
flat angles P-C4'-P energy: -23.723
tors. eta vs tors. theta energy: -50.636
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: 2
=====================================
Write number: 188
Temperature: 1.000000
Total energy: -546.218698 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.218698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.401119 (E_RNA)
where:
Base-Base interactions energy: -394.047
where: short stacking energy: -159.833
Base-Backbone interact. energy: -0.093
local terms energy: -154.328501
where:
bonds (distance) C4'-P energy: -28.299
bonds (distance) P-C4' energy: -21.748
flat angles C4'-P-C4' energy: -33.122
flat angles P-C4'-P energy: -22.518
tors. eta vs tors. theta energy: -48.641
Dist. restrs. and SS energy: 0.182 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.067 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 188
Temperature: 1.050000
Total energy: -533.203159 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.203159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.783740 (E_RNA)
where:
Base-Base interactions energy: -380.558
where: short stacking energy: -148.303
Base-Backbone interact. energy: -0.004
local terms energy: -153.221919
where:
bonds (distance) C4'-P energy: -31.761
bonds (distance) P-C4' energy: -21.978
flat angles C4'-P-C4' energy: -32.223
flat angles P-C4'-P energy: -20.904
tors. eta vs tors. theta energy: -46.356
Dist. restrs. and SS energy: 0.581 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 188
Temperature: 1.100000
Total energy: -540.353080 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.353080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.478152 (E_RNA)
where:
Base-Base interactions energy: -393.127
where: short stacking energy: -155.530
Base-Backbone interact. energy: -0.036
local terms energy: -147.315677
where:
bonds (distance) C4'-P energy: -27.468
bonds (distance) P-C4' energy: -20.039
flat angles C4'-P-C4' energy: -29.211
flat angles P-C4'-P energy: -23.161
tors. eta vs tors. theta energy: -47.436
Dist. restrs. and SS energy: 0.125 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 188
Temperature: 1.150000
Total energy: -519.958277 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.958277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.254831 (E_RNA)
where:
Base-Base interactions energy: -374.243
where: short stacking energy: -142.926
Base-Backbone interact. energy: -0.364
local terms energy: -146.552758
where:
bonds (distance) C4'-P energy: -21.322
bonds (distance) P-C4' energy: -29.768
flat angles C4'-P-C4' energy: -29.697
flat angles P-C4'-P energy: -23.380
tors. eta vs tors. theta energy: -42.387
Dist. restrs. and SS energy: 0.297 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.904 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 188
Temperature: 1.200000
Total energy: -507.349300 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.349300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.979714 (E_RNA)
where:
Base-Base interactions energy: -367.717
where: short stacking energy: -143.502
Base-Backbone interact. energy: -0.262
local terms energy: -140.000849
where:
bonds (distance) C4'-P energy: -19.262
bonds (distance) P-C4' energy: -21.205
flat angles C4'-P-C4' energy: -30.779
flat angles P-C4'-P energy: -19.497
tors. eta vs tors. theta energy: -49.258
Dist. restrs. and SS energy: 0.630 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 188
Temperature: 1.250000
Total energy: -448.462877 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -448.462877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -450.572650 (E_RNA)
where:
Base-Base interactions energy: -314.060
where: short stacking energy: -112.851
Base-Backbone interact. energy: 0.544
local terms energy: -137.056788
where:
bonds (distance) C4'-P energy: -24.892
bonds (distance) P-C4' energy: -31.911
flat angles C4'-P-C4' energy: -27.039
flat angles P-C4'-P energy: -17.269
tors. eta vs tors. theta energy: -35.946
Dist. restrs. and SS energy: 2.110 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 188
Temperature: 1.300000
Total energy: -426.221466 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -426.221466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -427.174453 (E_RNA)
where:
Base-Base interactions energy: -306.763
where: short stacking energy: -111.176
Base-Backbone interact. energy: -0.309
local terms energy: -120.102620
where:
bonds (distance) C4'-P energy: -13.363
bonds (distance) P-C4' energy: -33.379
flat angles C4'-P-C4' energy: -26.870
flat angles P-C4'-P energy: -16.179
tors. eta vs tors. theta energy: -30.311
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: 10
=====================================
Write number: 188
Temperature: 1.350000
Total energy: -491.670358 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -491.670358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -492.228814 (E_RNA)
where:
Base-Base interactions energy: -351.911
where: short stacking energy: -135.500
Base-Backbone interact. energy: 0.619
local terms energy: -140.937340
where:
bonds (distance) C4'-P energy: -19.008
bonds (distance) P-C4' energy: -25.181
flat angles C4'-P-C4' energy: -31.839
flat angles P-C4'-P energy: -21.018
tors. eta vs tors. theta energy: -43.892
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: 1, replica: 7
=====================================
Write number: 189
Temperature: 0.900000
Total energy: -564.200192 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -564.200192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -564.347674 (E_RNA)
where:
Base-Base interactions energy: -403.707
where: short stacking energy: -160.037
Base-Backbone interact. energy: -0.002
local terms energy: -161.352923
where:
bonds (distance) C4'-P energy: -23.098
bonds (distance) P-C4' energy: -28.805
flat angles C4'-P-C4' energy: -35.763
flat angles P-C4'-P energy: -25.668
tors. eta vs tors. theta energy: -48.019
Dist. restrs. and SS energy: 0.147 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.714 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 189
Temperature: 0.950000
Total energy: -554.262613 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.262613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.476716 (E_RNA)
where:
Base-Base interactions energy: -398.981
where: short stacking energy: -159.614
Base-Backbone interact. energy: -0.001
local terms energy: -155.494962
where:
bonds (distance) C4'-P energy: -26.563
bonds (distance) P-C4' energy: -20.182
flat angles C4'-P-C4' energy: -31.205
flat angles P-C4'-P energy: -26.945
tors. eta vs tors. theta energy: -50.600
Dist. restrs. and SS energy: 0.214 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 189
Temperature: 1.000000
Total energy: -546.911561 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.911561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.973813 (E_RNA)
where:
Base-Base interactions energy: -396.353
where: short stacking energy: -156.025
Base-Backbone interact. energy: -0.001
local terms energy: -150.619097
where:
bonds (distance) C4'-P energy: -26.047
bonds (distance) P-C4' energy: -28.732
flat angles C4'-P-C4' energy: -31.014
flat angles P-C4'-P energy: -19.296
tors. eta vs tors. theta energy: -45.530
Dist. restrs. and SS energy: 0.062 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 189
Temperature: 1.050000
Total energy: -542.999165 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.999165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.101410 (E_RNA)
where:
Base-Base interactions energy: -392.637
where: short stacking energy: -149.906
Base-Backbone interact. energy: -0.002
local terms energy: -150.462118
where:
bonds (distance) C4'-P energy: -23.220
bonds (distance) P-C4' energy: -27.544
flat angles C4'-P-C4' energy: -28.445
flat angles P-C4'-P energy: -24.842
tors. eta vs tors. theta energy: -46.410
Dist. restrs. and SS energy: 0.102 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 189
Temperature: 1.100000
Total energy: -534.384358 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.384358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.812199 (E_RNA)
where:
Base-Base interactions energy: -381.971
where: short stacking energy: -149.833
Base-Backbone interact. energy: -0.009
local terms energy: -152.831740
where:
bonds (distance) C4'-P energy: -26.918
bonds (distance) P-C4' energy: -26.838
flat angles C4'-P-C4' energy: -31.916
flat angles P-C4'-P energy: -21.794
tors. eta vs tors. theta energy: -45.366
Dist. restrs. and SS energy: 0.428 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 189
Temperature: 1.150000
Total energy: -507.065554 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.065554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.130502 (E_RNA)
where:
Base-Base interactions energy: -360.356
where: short stacking energy: -137.774
Base-Backbone interact. energy: -0.023
local terms energy: -146.750957
where:
bonds (distance) C4'-P energy: -25.909
bonds (distance) P-C4' energy: -25.137
flat angles C4'-P-C4' energy: -30.550
flat angles P-C4'-P energy: -24.979
tors. eta vs tors. theta energy: -40.177
Dist. restrs. and SS energy: 0.065 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 189
Temperature: 1.200000
Total energy: -509.656493 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.656493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.796623 (E_RNA)
where:
Base-Base interactions energy: -374.656
where: short stacking energy: -138.842
Base-Backbone interact. energy: -0.034
local terms energy: -135.106237
where:
bonds (distance) C4'-P energy: -19.801
bonds (distance) P-C4' energy: -27.422
flat angles C4'-P-C4' energy: -25.504
flat angles P-C4'-P energy: -18.875
tors. eta vs tors. theta energy: -43.503
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: 8, replica: 8
=====================================
Write number: 189
Temperature: 1.250000
Total energy: -458.866947 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -458.866947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -460.271720 (E_RNA)
where:
Base-Base interactions energy: -318.648
where: short stacking energy: -120.628
Base-Backbone interact. energy: -0.480
local terms energy: -141.143416
where:
bonds (distance) C4'-P energy: -28.950
bonds (distance) P-C4' energy: -25.665
flat angles C4'-P-C4' energy: -28.631
flat angles P-C4'-P energy: -22.388
tors. eta vs tors. theta energy: -35.510
Dist. restrs. and SS energy: 1.405 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 189
Temperature: 1.300000
Total energy: -441.957981 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -441.957981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -446.668600 (E_RNA)
where:
Base-Base interactions energy: -327.194
where: short stacking energy: -125.680
Base-Backbone interact. energy: 1.826
local terms energy: -121.300622
where:
bonds (distance) C4'-P energy: -23.672
bonds (distance) P-C4' energy: -22.030
flat angles C4'-P-C4' energy: -26.754
flat angles P-C4'-P energy: -14.764
tors. eta vs tors. theta energy: -34.080
Dist. restrs. and SS energy: 4.711 (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: 10
=====================================
Write number: 189
Temperature: 1.350000
Total energy: -490.611685 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -490.611685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -491.588676 (E_RNA)
where:
Base-Base interactions energy: -352.343
where: short stacking energy: -139.468
Base-Backbone interact. energy: -0.005
local terms energy: -139.240433
where:
bonds (distance) C4'-P energy: -23.130
bonds (distance) P-C4' energy: -28.426
flat angles C4'-P-C4' energy: -27.696
flat angles P-C4'-P energy: -17.104
tors. eta vs tors. theta energy: -42.884
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: 190
Temperature: 0.900000
Total energy: -554.735581 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.735581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.943277 (E_RNA)
where:
Base-Base interactions energy: -398.362
where: short stacking energy: -159.242
Base-Backbone interact. energy: -0.007
local terms energy: -156.574453
where:
bonds (distance) C4'-P energy: -34.213
bonds (distance) P-C4' energy: -22.650
flat angles C4'-P-C4' energy: -28.202
flat angles P-C4'-P energy: -26.569
tors. eta vs tors. theta energy: -44.941
Dist. restrs. and SS energy: 0.208 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 190
Temperature: 0.950000
Total energy: -557.968875 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.968875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.236333 (E_RNA)
where:
Base-Base interactions energy: -399.032
where: short stacking energy: -153.196
Base-Backbone interact. energy: -0.001
local terms energy: -159.203112
where:
bonds (distance) C4'-P energy: -25.460
bonds (distance) P-C4' energy: -29.161
flat angles C4'-P-C4' energy: -34.780
flat angles P-C4'-P energy: -24.056
tors. eta vs tors. theta energy: -45.748
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: 9
=====================================
Write number: 190
Temperature: 1.000000
Total energy: -548.392142 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.392142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.473889 (E_RNA)
where:
Base-Base interactions energy: -391.358
where: short stacking energy: -151.054
Base-Backbone interact. energy: -0.008
local terms energy: -157.108309
where:
bonds (distance) C4'-P energy: -30.201
bonds (distance) P-C4' energy: -30.596
flat angles C4'-P-C4' energy: -29.782
flat angles P-C4'-P energy: -19.607
tors. eta vs tors. theta energy: -46.922
Dist. restrs. and SS energy: 0.082 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 190
Temperature: 1.050000
Total energy: -539.018554 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.018554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.121759 (E_RNA)
where:
Base-Base interactions energy: -387.664
where: short stacking energy: -154.135
Base-Backbone interact. energy: -0.001
local terms energy: -151.456978
where:
bonds (distance) C4'-P energy: -27.776
bonds (distance) P-C4' energy: -20.537
flat angles C4'-P-C4' energy: -31.074
flat angles P-C4'-P energy: -26.625
tors. eta vs tors. theta energy: -45.444
Dist. restrs. and SS energy: 0.103 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 190
Temperature: 1.100000
Total energy: -527.585283 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.585283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.866697 (E_RNA)
where:
Base-Base interactions energy: -376.996
where: short stacking energy: -144.090
Base-Backbone interact. energy: -0.017
local terms energy: -150.853630
where:
bonds (distance) C4'-P energy: -26.318
bonds (distance) P-C4' energy: -26.861
flat angles C4'-P-C4' energy: -28.395
flat angles P-C4'-P energy: -22.691
tors. eta vs tors. theta energy: -46.589
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: 6, replica: 1
=====================================
Write number: 190
Temperature: 1.150000
Total energy: -528.173982 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.173982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.410701 (E_RNA)
where:
Base-Base interactions energy: -380.553
where: short stacking energy: -148.800
Base-Backbone interact. energy: -0.016
local terms energy: -149.355248
where:
bonds (distance) C4'-P energy: -23.216
bonds (distance) P-C4' energy: -25.270
flat angles C4'-P-C4' energy: -30.970
flat angles P-C4'-P energy: -24.288
tors. eta vs tors. theta energy: -45.612
Dist. restrs. and SS energy: 0.237 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.514 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 190
Temperature: 1.200000
Total energy: -507.135616 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.135616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.332331 (E_RNA)
where:
Base-Base interactions energy: -363.692
where: short stacking energy: -140.670
Base-Backbone interact. energy: -0.003
local terms energy: -143.637072
where:
bonds (distance) C4'-P energy: -22.396
bonds (distance) P-C4' energy: -24.342
flat angles C4'-P-C4' energy: -29.143
flat angles P-C4'-P energy: -21.656
tors. eta vs tors. theta energy: -46.100
Dist. restrs. and SS energy: 0.197 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 190
Temperature: 1.250000
Total energy: -451.746537 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -451.746537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -453.303436 (E_RNA)
where:
Base-Base interactions energy: -332.786
where: short stacking energy: -115.784
Base-Backbone interact. energy: 3.128
local terms energy: -123.645084
where:
bonds (distance) C4'-P energy: -26.043
bonds (distance) P-C4' energy: -28.332
flat angles C4'-P-C4' energy: -26.693
flat angles P-C4'-P energy: -13.036
tors. eta vs tors. theta energy: -29.541
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: 9, replica: 10
=====================================
Write number: 190
Temperature: 1.300000
Total energy: -482.406980 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -482.406980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -482.709981 (E_RNA)
where:
Base-Base interactions energy: -358.537
where: short stacking energy: -134.218
Base-Backbone interact. energy: -0.111
local terms energy: -124.062559
where:
bonds (distance) C4'-P energy: -23.344
bonds (distance) P-C4' energy: -23.046
flat angles C4'-P-C4' energy: -18.114
flat angles P-C4'-P energy: -16.059
tors. eta vs tors. theta energy: -43.499
Dist. restrs. and SS energy: 0.303 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 190
Temperature: 1.350000
Total energy: -454.782411 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -454.782411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -456.217042 (E_RNA)
where:
Base-Base interactions energy: -329.116
where: short stacking energy: -126.445
Base-Backbone interact. energy: 1.830
local terms energy: -128.931252
where:
bonds (distance) C4'-P energy: -26.310
bonds (distance) P-C4' energy: -17.882
flat angles C4'-P-C4' energy: -26.011
flat angles P-C4'-P energy: -16.545
tors. eta vs tors. theta energy: -42.184
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: 1, replica: 2
=====================================
Write number: 191
Temperature: 0.900000
Total energy: -558.931982 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.931982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.226542 (E_RNA)
where:
Base-Base interactions energy: -399.543
where: short stacking energy: -159.692
Base-Backbone interact. energy: -0.011
local terms energy: -160.081824
where:
bonds (distance) C4'-P energy: -24.916
bonds (distance) P-C4' energy: -28.147
flat angles C4'-P-C4' energy: -37.010
flat angles P-C4'-P energy: -20.761
tors. eta vs tors. theta energy: -49.248
Dist. restrs. and SS energy: 0.295 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.409 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 191
Temperature: 0.950000
Total energy: -553.968717 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.968717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.184064 (E_RNA)
where:
Base-Base interactions energy: -396.989
where: short stacking energy: -156.403
Base-Backbone interact. energy: -0.012
local terms energy: -157.183276
where:
bonds (distance) C4'-P energy: -27.291
bonds (distance) P-C4' energy: -26.019
flat angles C4'-P-C4' energy: -32.111
flat angles P-C4'-P energy: -23.217
tors. eta vs tors. theta energy: -48.547
Dist. restrs. and SS energy: 0.215 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 191
Temperature: 1.000000
Total energy: -544.367810 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.367810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.626034 (E_RNA)
where:
Base-Base interactions energy: -387.760
where: short stacking energy: -148.554
Base-Backbone interact. energy: -0.026
local terms energy: -156.840059
where:
bonds (distance) C4'-P energy: -28.718
bonds (distance) P-C4' energy: -24.592
flat angles C4'-P-C4' energy: -34.642
flat angles P-C4'-P energy: -23.679
tors. eta vs tors. theta energy: -45.210
Dist. restrs. and SS energy: 0.258 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 191
Temperature: 1.050000
Total energy: -531.472839 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.472839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.747696 (E_RNA)
where:
Base-Base interactions energy: -375.946
where: short stacking energy: -143.934
Base-Backbone interact. energy: -0.023
local terms energy: -155.779294
where:
bonds (distance) C4'-P energy: -23.879
bonds (distance) P-C4' energy: -32.333
flat angles C4'-P-C4' energy: -26.712
flat angles P-C4'-P energy: -24.410
tors. eta vs tors. theta energy: -48.445
Dist. restrs. and SS energy: 0.275 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 191
Temperature: 1.100000
Total energy: -529.072912 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.072912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.250830 (E_RNA)
where:
Base-Base interactions energy: -381.296
where: short stacking energy: -145.393
Base-Backbone interact. energy: -0.042
local terms energy: -147.912285
where:
bonds (distance) C4'-P energy: -22.321
bonds (distance) P-C4' energy: -26.412
flat angles C4'-P-C4' energy: -32.115
flat angles P-C4'-P energy: -21.639
tors. eta vs tors. theta energy: -45.425
Dist. restrs. and SS energy: 0.178 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 191
Temperature: 1.150000
Total energy: -517.696670 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.696670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.962593 (E_RNA)
where:
Base-Base interactions energy: -375.877
where: short stacking energy: -145.026
Base-Backbone interact. energy: -0.096
local terms energy: -142.666514
where:
bonds (distance) C4'-P energy: -25.442
bonds (distance) P-C4' energy: -28.099
flat angles C4'-P-C4' energy: -26.345
flat angles P-C4'-P energy: -20.914
tors. eta vs tors. theta energy: -41.867
Dist. restrs. and SS energy: 0.266 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.677 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 191
Temperature: 1.200000
Total energy: -509.794030 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.794030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.118256 (E_RNA)
where:
Base-Base interactions energy: -356.877
where: short stacking energy: -135.476
Base-Backbone interact. energy: -0.157
local terms energy: -153.084534
where:
bonds (distance) C4'-P energy: -27.497
bonds (distance) P-C4' energy: -26.977
flat angles C4'-P-C4' energy: -31.783
flat angles P-C4'-P energy: -20.836
tors. eta vs tors. theta energy: -45.992
Dist. restrs. and SS energy: 0.324 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 191
Temperature: 1.250000
Total energy: -502.546426 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.546426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.966366 (E_RNA)
where:
Base-Base interactions energy: -360.249
where: short stacking energy: -142.134
Base-Backbone interact. energy: -0.004
local terms energy: -142.713295
where:
bonds (distance) C4'-P energy: -27.140
bonds (distance) P-C4' energy: -17.922
flat angles C4'-P-C4' energy: -28.802
flat angles P-C4'-P energy: -21.493
tors. eta vs tors. theta energy: -47.355
Dist. restrs. and SS energy: 0.420 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 191
Temperature: 1.300000
Total energy: -444.513211 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -444.513211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -445.550861 (E_RNA)
where:
Base-Base interactions energy: -319.831
where: short stacking energy: -119.454
Base-Backbone interact. energy: 0.699
local terms energy: -126.419132
where:
bonds (distance) C4'-P energy: -29.342
bonds (distance) P-C4' energy: -20.123
flat angles C4'-P-C4' energy: -27.934
flat angles P-C4'-P energy: -13.762
tors. eta vs tors. theta energy: -35.259
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: 5
=====================================
Write number: 191
Temperature: 1.350000
Total energy: -447.361540 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -447.361540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -449.894830 (E_RNA)
where:
Base-Base interactions energy: -331.931
where: short stacking energy: -124.648
Base-Backbone interact. energy: -0.811
local terms energy: -117.153295
where:
bonds (distance) C4'-P energy: -17.593
bonds (distance) P-C4' energy: -17.809
flat angles C4'-P-C4' energy: -26.735
flat angles P-C4'-P energy: -23.714
tors. eta vs tors. theta energy: -31.302
Dist. restrs. and SS energy: 2.533 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 192
Temperature: 0.900000
Total energy: -573.217928 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -573.217928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -573.396075 (E_RNA)
where:
Base-Base interactions energy: -397.299
where: short stacking energy: -158.035
Base-Backbone interact. energy: -0.413
local terms energy: -175.683590
where:
bonds (distance) C4'-P energy: -33.289
bonds (distance) P-C4' energy: -32.417
flat angles C4'-P-C4' energy: -32.644
flat angles P-C4'-P energy: -26.135
tors. eta vs tors. theta energy: -51.197
Dist. restrs. and SS energy: 0.178 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 192
Temperature: 0.950000
Total energy: -555.415479 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.415479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.549929 (E_RNA)
where:
Base-Base interactions energy: -395.646
where: short stacking energy: -160.602
Base-Backbone interact. energy: -0.002
local terms energy: -159.902065
where:
bonds (distance) C4'-P energy: -26.894
bonds (distance) P-C4' energy: -29.924
flat angles C4'-P-C4' energy: -30.083
flat angles P-C4'-P energy: -21.747
tors. eta vs tors. theta energy: -51.254
Dist. restrs. and SS energy: 0.134 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 192
Temperature: 1.000000
Total energy: -549.005929 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.005929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.270952 (E_RNA)
where:
Base-Base interactions energy: -379.679
where: short stacking energy: -147.592
Base-Backbone interact. energy: -0.252
local terms energy: -169.339518
where:
bonds (distance) C4'-P energy: -30.925
bonds (distance) P-C4' energy: -31.658
flat angles C4'-P-C4' energy: -34.196
flat angles P-C4'-P energy: -27.162
tors. eta vs tors. theta energy: -45.398
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: 6
=====================================
Write number: 192
Temperature: 1.050000
Total energy: -538.738295 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.738295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.898523 (E_RNA)
where:
Base-Base interactions energy: -384.454
where: short stacking energy: -156.470
Base-Backbone interact. energy: -0.083
local terms energy: -154.362143
where:
bonds (distance) C4'-P energy: -23.366
bonds (distance) P-C4' energy: -28.685
flat angles C4'-P-C4' energy: -33.741
flat angles P-C4'-P energy: -20.679
tors. eta vs tors. theta energy: -47.890
Dist. restrs. and SS energy: 0.160 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 192
Temperature: 1.100000
Total energy: -528.936652 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.936652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.056125 (E_RNA)
where:
Base-Base interactions energy: -379.383
where: short stacking energy: -151.675
Base-Backbone interact. energy: -0.045
local terms energy: -149.628107
where:
bonds (distance) C4'-P energy: -27.473
bonds (distance) P-C4' energy: -26.036
flat angles C4'-P-C4' energy: -30.946
flat angles P-C4'-P energy: -21.648
tors. eta vs tors. theta energy: -43.526
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: 6, replica: 4
=====================================
Write number: 192
Temperature: 1.150000
Total energy: -531.801636 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.801636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.204024 (E_RNA)
where:
Base-Base interactions energy: -381.282
where: short stacking energy: -151.819
Base-Backbone interact. energy: -0.042
local terms energy: -150.880806
where:
bonds (distance) C4'-P energy: -26.288
bonds (distance) P-C4' energy: -22.811
flat angles C4'-P-C4' energy: -27.840
flat angles P-C4'-P energy: -24.549
tors. eta vs tors. theta energy: -49.394
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: 7, replica: 1
=====================================
Write number: 192
Temperature: 1.200000
Total energy: -503.832907 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.832907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.188021 (E_RNA)
where:
Base-Base interactions energy: -368.818
where: short stacking energy: -134.662
Base-Backbone interact. energy: -0.036
local terms energy: -135.333887
where:
bonds (distance) C4'-P energy: -19.360
bonds (distance) P-C4' energy: -25.365
flat angles C4'-P-C4' energy: -25.864
flat angles P-C4'-P energy: -22.012
tors. eta vs tors. theta energy: -42.734
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: 192
Temperature: 1.250000
Total energy: -500.543148 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.543148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.870487 (E_RNA)
where:
Base-Base interactions energy: -373.037
where: short stacking energy: -140.660
Base-Backbone interact. energy: -0.590
local terms energy: -127.242707
where:
bonds (distance) C4'-P energy: -24.243
bonds (distance) P-C4' energy: -18.729
flat angles C4'-P-C4' energy: -23.798
flat angles P-C4'-P energy: -19.400
tors. eta vs tors. theta energy: -41.073
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: 5
=====================================
Write number: 192
Temperature: 1.300000
Total energy: -436.987000 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -436.987000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -441.327490 (E_RNA)
where:
Base-Base interactions energy: -318.059
where: short stacking energy: -121.510
Base-Backbone interact. energy: -0.656
local terms energy: -122.612967
where:
bonds (distance) C4'-P energy: -17.097
bonds (distance) P-C4' energy: -27.976
flat angles C4'-P-C4' energy: -30.343
flat angles P-C4'-P energy: -15.701
tors. eta vs tors. theta energy: -31.496
Dist. restrs. and SS energy: 4.340 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 192
Temperature: 1.350000
Total energy: -442.606000 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -442.606000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -443.204257 (E_RNA)
where:
Base-Base interactions energy: -319.598
where: short stacking energy: -114.449
Base-Backbone interact. energy: 2.112
local terms energy: -125.718600
where:
bonds (distance) C4'-P energy: -21.364
bonds (distance) P-C4' energy: -27.896
flat angles C4'-P-C4' energy: -24.399
flat angles P-C4'-P energy: -20.235
tors. eta vs tors. theta energy: -31.825
Dist. restrs. and SS energy: 0.598 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 193
Temperature: 0.900000
Total energy: -563.169398 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.169398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.258548 (E_RNA)
where:
Base-Base interactions energy: -397.108
where: short stacking energy: -155.318
Base-Backbone interact. energy: -0.000
local terms energy: -166.150428
where:
bonds (distance) C4'-P energy: -27.494
bonds (distance) P-C4' energy: -28.232
flat angles C4'-P-C4' energy: -33.223
flat angles P-C4'-P energy: -24.469
tors. eta vs tors. theta energy: -52.732
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: 2, replica: 7
=====================================
Write number: 193
Temperature: 0.950000
Total energy: -557.680486 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.680486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.821525 (E_RNA)
where:
Base-Base interactions energy: -386.829
where: short stacking energy: -157.531
Base-Backbone interact. energy: -0.002
local terms energy: -172.261500
where:
bonds (distance) C4'-P energy: -29.095
bonds (distance) P-C4' energy: -32.632
flat angles C4'-P-C4' energy: -35.844
flat angles P-C4'-P energy: -24.865
tors. eta vs tors. theta energy: -49.825
Dist. restrs. and SS energy: 0.141 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.272 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 193
Temperature: 1.000000
Total energy: -546.753492 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.753492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.054565 (E_RNA)
where:
Base-Base interactions energy: -390.711
where: short stacking energy: -151.935
Base-Backbone interact. energy: -0.002
local terms energy: -156.340887
where:
bonds (distance) C4'-P energy: -23.762
bonds (distance) P-C4' energy: -32.584
flat angles C4'-P-C4' energy: -28.916
flat angles P-C4'-P energy: -22.863
tors. eta vs tors. theta energy: -48.216
Dist. restrs. and SS energy: 0.301 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 193
Temperature: 1.050000
Total energy: -548.943701 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.943701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.210756 (E_RNA)
where:
Base-Base interactions energy: -389.023
where: short stacking energy: -162.115
Base-Backbone interact. energy: -0.296
local terms energy: -159.891481
where:
bonds (distance) C4'-P energy: -25.493
bonds (distance) P-C4' energy: -28.683
flat angles C4'-P-C4' energy: -29.908
flat angles P-C4'-P energy: -28.288
tors. eta vs tors. theta energy: -47.519
Dist. restrs. and SS energy: 0.267 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 193
Temperature: 1.100000
Total energy: -528.920343 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.920343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.181356 (E_RNA)
where:
Base-Base interactions energy: -381.096
where: short stacking energy: -150.413
Base-Backbone interact. energy: -0.090
local terms energy: -147.994915
where:
bonds (distance) C4'-P energy: -23.626
bonds (distance) P-C4' energy: -27.916
flat angles C4'-P-C4' energy: -30.273
flat angles P-C4'-P energy: -19.156
tors. eta vs tors. theta energy: -47.023
Dist. restrs. and SS energy: 0.261 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 193
Temperature: 1.150000
Total energy: -530.865971 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.865971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.514305 (E_RNA)
where:
Base-Base interactions energy: -379.697
where: short stacking energy: -149.869
Base-Backbone interact. energy: -0.082
local terms energy: -151.913111
where:
bonds (distance) C4'-P energy: -21.081
bonds (distance) P-C4' energy: -25.262
flat angles C4'-P-C4' energy: -32.676
flat angles P-C4'-P energy: -23.418
tors. eta vs tors. theta energy: -49.476
Dist. restrs. and SS energy: 0.648 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.178 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 193
Temperature: 1.200000
Total energy: -505.137299 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.137299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.534297 (E_RNA)
where:
Base-Base interactions energy: -358.895
where: short stacking energy: -137.232
Base-Backbone interact. energy: -0.266
local terms energy: -146.372748
where:
bonds (distance) C4'-P energy: -20.923
bonds (distance) P-C4' energy: -29.356
flat angles C4'-P-C4' energy: -26.306
flat angles P-C4'-P energy: -23.328
tors. eta vs tors. theta energy: -46.461
Dist. restrs. and SS energy: 0.397 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 193
Temperature: 1.250000
Total energy: -487.803076 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -487.803076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -488.719568 (E_RNA)
where:
Base-Base interactions energy: -357.483
where: short stacking energy: -136.473
Base-Backbone interact. energy: -0.321
local terms energy: -130.915749
where:
bonds (distance) C4'-P energy: -16.402
bonds (distance) P-C4' energy: -24.271
flat angles C4'-P-C4' energy: -25.126
flat angles P-C4'-P energy: -25.468
tors. eta vs tors. theta energy: -39.649
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: 9, replica: 5
=====================================
Write number: 193
Temperature: 1.300000
Total energy: -442.765891 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -442.765891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -443.948855 (E_RNA)
where:
Base-Base interactions energy: -333.052
where: short stacking energy: -120.257
Base-Backbone interact. energy: -1.174
local terms energy: -109.723208
where:
bonds (distance) C4'-P energy: -26.152
bonds (distance) P-C4' energy: -15.733
flat angles C4'-P-C4' energy: -24.635
flat angles P-C4'-P energy: -7.288
tors. eta vs tors. theta energy: -35.915
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: 8
=====================================
Write number: 193
Temperature: 1.350000
Total energy: -413.540770 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -413.540770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -417.202727 (E_RNA)
where:
Base-Base interactions energy: -277.525
where: short stacking energy: -108.468
Base-Backbone interact. energy: -0.105
local terms energy: -139.572111
where:
bonds (distance) C4'-P energy: -28.788
bonds (distance) P-C4' energy: -32.706
flat angles C4'-P-C4' energy: -31.904
flat angles P-C4'-P energy: -16.186
tors. eta vs tors. theta energy: -29.987
Dist. restrs. and SS energy: 3.662 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 194
Temperature: 0.900000
Total energy: -565.502621 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.502621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.687480 (E_RNA)
where:
Base-Base interactions energy: -395.952
where: short stacking energy: -156.849
Base-Backbone interact. energy: -0.003
local terms energy: -169.732939
where:
bonds (distance) C4'-P energy: -31.488
bonds (distance) P-C4' energy: -31.016
flat angles C4'-P-C4' energy: -32.641
flat angles P-C4'-P energy: -25.963
tors. eta vs tors. theta energy: -48.625
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: 194
Temperature: 0.950000
Total energy: -554.622811 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.622811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.900643 (E_RNA)
where:
Base-Base interactions energy: -391.672
where: short stacking energy: -157.673
Base-Backbone interact. energy: -0.001
local terms energy: -163.705500
where:
bonds (distance) C4'-P energy: -29.468
bonds (distance) P-C4' energy: -31.231
flat angles C4'-P-C4' energy: -31.181
flat angles P-C4'-P energy: -23.924
tors. eta vs tors. theta energy: -47.901
Dist. restrs. and SS energy: 0.278 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.478 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 194
Temperature: 1.000000
Total energy: -538.926005 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.926005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.442913 (E_RNA)
where:
Base-Base interactions energy: -384.491
where: short stacking energy: -155.030
Base-Backbone interact. energy: -0.001
local terms energy: -154.950082
where:
bonds (distance) C4'-P energy: -26.571
bonds (distance) P-C4' energy: -28.056
flat angles C4'-P-C4' energy: -31.277
flat angles P-C4'-P energy: -22.143
tors. eta vs tors. theta energy: -46.904
Dist. restrs. and SS energy: 0.517 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 194
Temperature: 1.050000
Total energy: -525.850644 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.850644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.324741 (E_RNA)
where:
Base-Base interactions energy: -379.756
where: short stacking energy: -150.747
Base-Backbone interact. energy: -0.790
local terms energy: -145.778271
where:
bonds (distance) C4'-P energy: -25.261
bonds (distance) P-C4' energy: -28.325
flat angles C4'-P-C4' energy: -23.967
flat angles P-C4'-P energy: -20.642
tors. eta vs tors. theta energy: -47.583
Dist. restrs. and SS energy: 0.474 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 194
Temperature: 1.100000
Total energy: -535.376405 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.376405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.774477 (E_RNA)
where:
Base-Base interactions energy: -388.236
where: short stacking energy: -153.290
Base-Backbone interact. energy: -0.294
local terms energy: -147.266332
where:
bonds (distance) C4'-P energy: -21.535
bonds (distance) P-C4' energy: -27.311
flat angles C4'-P-C4' energy: -30.565
flat angles P-C4'-P energy: -21.773
tors. eta vs tors. theta energy: -46.083
Dist. restrs. and SS energy: 0.398 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.022 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 194
Temperature: 1.150000
Total energy: -516.359658 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.359658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.748459 (E_RNA)
where:
Base-Base interactions energy: -378.009
where: short stacking energy: -146.848
Base-Backbone interact. energy: -0.042
local terms energy: -138.697871
where:
bonds (distance) C4'-P energy: -24.713
bonds (distance) P-C4' energy: -22.971
flat angles C4'-P-C4' energy: -31.156
flat angles P-C4'-P energy: -14.354
tors. eta vs tors. theta energy: -45.503
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: 10
=====================================
Write number: 194
Temperature: 1.200000
Total energy: -501.918259 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.918259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.623407 (E_RNA)
where:
Base-Base interactions energy: -364.815
where: short stacking energy: -136.049
Base-Backbone interact. energy: -0.035
local terms energy: -138.087424
where:
bonds (distance) C4'-P energy: -18.721
bonds (distance) P-C4' energy: -30.195
flat angles C4'-P-C4' energy: -27.514
flat angles P-C4'-P energy: -22.709
tors. eta vs tors. theta energy: -38.948
Dist. restrs. and SS energy: 0.705 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.314 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 194
Temperature: 1.250000
Total energy: -496.388466 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -496.388466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -496.813729 (E_RNA)
where:
Base-Base interactions energy: -368.298
where: short stacking energy: -136.814
Base-Backbone interact. energy: -0.025
local terms energy: -128.490753
where:
bonds (distance) C4'-P energy: -16.605
bonds (distance) P-C4' energy: -25.130
flat angles C4'-P-C4' energy: -29.598
flat angles P-C4'-P energy: -14.211
tors. eta vs tors. theta energy: -42.946
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: 5
=====================================
Write number: 194
Temperature: 1.300000
Total energy: -453.233462 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -453.233462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -454.296366 (E_RNA)
where:
Base-Base interactions energy: -323.931
where: short stacking energy: -115.860
Base-Backbone interact. energy: -0.202
local terms energy: -130.164026
where:
bonds (distance) C4'-P energy: -22.326
bonds (distance) P-C4' energy: -26.260
flat angles C4'-P-C4' energy: -26.201
flat angles P-C4'-P energy: -20.167
tors. eta vs tors. theta energy: -35.210
Dist. restrs. and SS energy: 1.063 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 194
Temperature: 1.350000
Total energy: -443.207494 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -443.207494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -446.881065 (E_RNA)
where:
Base-Base interactions energy: -326.036
where: short stacking energy: -119.776
Base-Backbone interact. energy: 0.027
local terms energy: -120.872698
where:
bonds (distance) C4'-P energy: -18.972
bonds (distance) P-C4' energy: -20.864
flat angles C4'-P-C4' energy: -25.995
flat angles P-C4'-P energy: -20.429
tors. eta vs tors. theta energy: -34.612
Dist. restrs. and SS energy: 3.674 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 195
Temperature: 0.900000
Total energy: -563.846409 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.846409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -564.333305 (E_RNA)
where:
Base-Base interactions energy: -392.547
where: short stacking energy: -160.730
Base-Backbone interact. energy: -0.000
local terms energy: -171.786330
where:
bonds (distance) C4'-P energy: -30.687
bonds (distance) P-C4' energy: -32.709
flat angles C4'-P-C4' energy: -34.304
flat angles P-C4'-P energy: -22.833
tors. eta vs tors. theta energy: -51.252
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: 6
=====================================
Write number: 195
Temperature: 0.950000
Total energy: -557.523970 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.523970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.864092 (E_RNA)
where:
Base-Base interactions energy: -392.222
where: short stacking energy: -159.915
Base-Backbone interact. energy: -0.251
local terms energy: -165.391462
where:
bonds (distance) C4'-P energy: -29.077
bonds (distance) P-C4' energy: -27.119
flat angles C4'-P-C4' energy: -33.274
flat angles P-C4'-P energy: -25.455
tors. eta vs tors. theta energy: -50.465
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: 7
=====================================
Write number: 195
Temperature: 1.000000
Total energy: -539.994010 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.994010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.482949 (E_RNA)
where:
Base-Base interactions energy: -384.805
where: short stacking energy: -153.281
Base-Backbone interact. energy: -0.043
local terms energy: -156.185619
where:
bonds (distance) C4'-P energy: -22.646
bonds (distance) P-C4' energy: -24.678
flat angles C4'-P-C4' energy: -34.850
flat angles P-C4'-P energy: -25.029
tors. eta vs tors. theta energy: -48.982
Dist. restrs. and SS energy: 0.489 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.551 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 195
Temperature: 1.050000
Total energy: -555.911182 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.911182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.587741 (E_RNA)
where:
Base-Base interactions energy: -392.941
where: short stacking energy: -161.891
Base-Backbone interact. energy: -0.142
local terms energy: -163.505333
where:
bonds (distance) C4'-P energy: -26.561
bonds (distance) P-C4' energy: -28.307
flat angles C4'-P-C4' energy: -33.401
flat angles P-C4'-P energy: -24.658
tors. eta vs tors. theta energy: -50.578
Dist. restrs. and SS energy: 0.677 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 195
Temperature: 1.100000
Total energy: -536.804094 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.804094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.080790 (E_RNA)
where:
Base-Base interactions energy: -377.228
where: short stacking energy: -147.581
Base-Backbone interact. energy: -0.001
local terms energy: -159.852768
where:
bonds (distance) C4'-P energy: -26.023
bonds (distance) P-C4' energy: -30.352
flat angles C4'-P-C4' energy: -30.515
flat angles P-C4'-P energy: -25.726
tors. eta vs tors. theta energy: -47.237
Dist. restrs. and SS energy: 0.277 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 195
Temperature: 1.150000
Total energy: -516.197866 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.197866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.355964 (E_RNA)
where:
Base-Base interactions energy: -377.289
where: short stacking energy: -145.852
Base-Backbone interact. energy: -0.126
local terms energy: -138.941509
where:
bonds (distance) C4'-P energy: -28.415
bonds (distance) P-C4' energy: -25.769
flat angles C4'-P-C4' energy: -24.376
flat angles P-C4'-P energy: -18.699
tors. eta vs tors. theta energy: -41.683
Dist. restrs. and SS energy: 0.158 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 195
Temperature: 1.200000
Total energy: -495.200085 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -495.200085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -495.591896 (E_RNA)
where:
Base-Base interactions energy: -369.919
where: short stacking energy: -142.295
Base-Backbone interact. energy: -0.064
local terms energy: -125.609547
where:
bonds (distance) C4'-P energy: -17.441
bonds (distance) P-C4' energy: -16.882
flat angles C4'-P-C4' energy: -26.940
flat angles P-C4'-P energy: -22.088
tors. eta vs tors. theta energy: -42.258
Dist. restrs. and SS energy: 0.392 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 195
Temperature: 1.250000
Total energy: -500.944334 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.944334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.382688 (E_RNA)
where:
Base-Base interactions energy: -367.544
where: short stacking energy: -144.083
Base-Backbone interact. energy: -0.028
local terms energy: -133.810583
where:
bonds (distance) C4'-P energy: -24.661
bonds (distance) P-C4' energy: -26.122
flat angles C4'-P-C4' energy: -26.134
flat angles P-C4'-P energy: -11.871
tors. eta vs tors. theta energy: -45.023
Dist. restrs. and SS energy: 0.438 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 195
Temperature: 1.300000
Total energy: -435.530633 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -435.530633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -438.323541 (E_RNA)
where:
Base-Base interactions energy: -309.457
where: short stacking energy: -118.756
Base-Backbone interact. energy: -0.460
local terms energy: -128.444672
where:
bonds (distance) C4'-P energy: -20.319
bonds (distance) P-C4' energy: -26.254
flat angles C4'-P-C4' energy: -26.799
flat angles P-C4'-P energy: -20.692
tors. eta vs tors. theta energy: -34.380
Dist. restrs. and SS energy: 2.793 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.038 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 195
Temperature: 1.350000
Total energy: -413.210100 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -413.210100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -419.382206 (E_RNA)
where:
Base-Base interactions energy: -311.089
where: short stacking energy: -123.134
Base-Backbone interact. energy: -0.172
local terms energy: -108.120447
where:
bonds (distance) C4'-P energy: -22.521
bonds (distance) P-C4' energy: -15.354
flat angles C4'-P-C4' energy: -22.198
flat angles P-C4'-P energy: -14.987
tors. eta vs tors. theta energy: -33.060
Dist. restrs. and SS energy: 6.172 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 196
Temperature: 0.900000
Total energy: -551.937719 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.937719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.509350 (E_RNA)
where:
Base-Base interactions energy: -393.819
where: short stacking energy: -153.832
Base-Backbone interact. energy: -0.005
local terms energy: -158.685584
where:
bonds (distance) C4'-P energy: -28.149
bonds (distance) P-C4' energy: -26.385
flat angles C4'-P-C4' energy: -30.311
flat angles P-C4'-P energy: -24.590
tors. eta vs tors. theta energy: -49.250
Dist. restrs. and SS energy: 0.572 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 196
Temperature: 0.950000
Total energy: -558.022937 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.022937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.439083 (E_RNA)
where:
Base-Base interactions energy: -401.125
where: short stacking energy: -154.175
Base-Backbone interact. energy: -0.004
local terms energy: -157.310150
where:
bonds (distance) C4'-P energy: -25.473
bonds (distance) P-C4' energy: -27.353
flat angles C4'-P-C4' energy: -29.589
flat angles P-C4'-P energy: -27.748
tors. eta vs tors. theta energy: -47.148
Dist. restrs. and SS energy: 0.416 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 196
Temperature: 1.000000
Total energy: -545.847322 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.847322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.979972 (E_RNA)
where:
Base-Base interactions energy: -392.390
where: short stacking energy: -150.398
Base-Backbone interact. energy: -0.045
local terms energy: -153.545402
where:
bonds (distance) C4'-P energy: -26.448
bonds (distance) P-C4' energy: -26.536
flat angles C4'-P-C4' energy: -30.229
flat angles P-C4'-P energy: -23.100
tors. eta vs tors. theta energy: -47.233
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: 4, replica: 7
=====================================
Write number: 196
Temperature: 1.050000
Total energy: -537.281571 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.281571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.479337 (E_RNA)
where:
Base-Base interactions energy: -383.715
where: short stacking energy: -148.026
Base-Backbone interact. energy: -0.005
local terms energy: -153.759383
where:
bonds (distance) C4'-P energy: -28.206
bonds (distance) P-C4' energy: -28.223
flat angles C4'-P-C4' energy: -26.579
flat angles P-C4'-P energy: -21.390
tors. eta vs tors. theta energy: -49.361
Dist. restrs. and SS energy: 0.198 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 196
Temperature: 1.100000
Total energy: -537.155349 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.155349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.622638 (E_RNA)
where:
Base-Base interactions energy: -382.684
where: short stacking energy: -152.996
Base-Backbone interact. energy: -0.043
local terms energy: -155.126792
where:
bonds (distance) C4'-P energy: -27.754
bonds (distance) P-C4' energy: -23.119
flat angles C4'-P-C4' energy: -32.227
flat angles P-C4'-P energy: -23.945
tors. eta vs tors. theta energy: -48.083
Dist. restrs. and SS energy: 0.467 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.231 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 196
Temperature: 1.150000
Total energy: -521.186628 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.186628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.457834 (E_RNA)
where:
Base-Base interactions energy: -364.504
where: short stacking energy: -142.416
Base-Backbone interact. energy: 0.771
local terms energy: -157.725525
where:
bonds (distance) C4'-P energy: -31.120
bonds (distance) P-C4' energy: -30.911
flat angles C4'-P-C4' energy: -29.555
flat angles P-C4'-P energy: -23.427
tors. eta vs tors. theta energy: -42.713
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: 7, replica: 10
=====================================
Write number: 196
Temperature: 1.200000
Total energy: -493.478576 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -493.478576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -493.565473 (E_RNA)
where:
Base-Base interactions energy: -353.845
where: short stacking energy: -129.341
Base-Backbone interact. energy: -0.181
local terms energy: -139.539895
where:
bonds (distance) C4'-P energy: -27.919
bonds (distance) P-C4' energy: -26.259
flat angles C4'-P-C4' energy: -24.448
flat angles P-C4'-P energy: -17.659
tors. eta vs tors. theta energy: -43.255
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: 1
=====================================
Write number: 196
Temperature: 1.250000
Total energy: -495.621108 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -495.621108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -495.975062 (E_RNA)
where:
Base-Base interactions energy: -361.318
where: short stacking energy: -139.346
Base-Backbone interact. energy: -0.015
local terms energy: -134.641616
where:
bonds (distance) C4'-P energy: -20.808
bonds (distance) P-C4' energy: -23.183
flat angles C4'-P-C4' energy: -24.958
flat angles P-C4'-P energy: -17.465
tors. eta vs tors. theta energy: -48.227
Dist. restrs. and SS energy: 0.354 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 196
Temperature: 1.300000
Total energy: -436.827583 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -436.827583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -438.807726 (E_RNA)
where:
Base-Base interactions energy: -324.411
where: short stacking energy: -115.347
Base-Backbone interact. energy: -0.067
local terms energy: -114.330420
where:
bonds (distance) C4'-P energy: -15.797
bonds (distance) P-C4' energy: -24.480
flat angles C4'-P-C4' energy: -27.623
flat angles P-C4'-P energy: -10.842
tors. eta vs tors. theta energy: -35.589
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: 10, replica: 5
=====================================
Write number: 196
Temperature: 1.350000
Total energy: -418.645800 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -418.645800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -419.636168 (E_RNA)
where:
Base-Base interactions energy: -311.776
where: short stacking energy: -113.571
Base-Backbone interact. energy: -0.383
local terms energy: -109.451075
where:
bonds (distance) C4'-P energy: -27.152
bonds (distance) P-C4' energy: -19.259
flat angles C4'-P-C4' energy: -27.561
flat angles P-C4'-P energy: -6.126
tors. eta vs tors. theta energy: -29.354
Dist. restrs. and SS energy: 0.990 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.973 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 197
Temperature: 0.900000
Total energy: -559.143862 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.143862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.258490 (E_RNA)
where:
Base-Base interactions energy: -392.368
where: short stacking energy: -154.888
Base-Backbone interact. energy: -0.157
local terms energy: -166.733522
where:
bonds (distance) C4'-P energy: -28.126
bonds (distance) P-C4' energy: -30.122
flat angles C4'-P-C4' energy: -31.733
flat angles P-C4'-P energy: -26.575
tors. eta vs tors. theta energy: -50.178
Dist. restrs. and SS energy: 0.115 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 197
Temperature: 0.950000
Total energy: -563.864696 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.864696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.984480 (E_RNA)
where:
Base-Base interactions energy: -397.794
where: short stacking energy: -157.795
Base-Backbone interact. energy: -0.634
local terms energy: -165.648516
where:
bonds (distance) C4'-P energy: -26.884
bonds (distance) P-C4' energy: -30.636
flat angles C4'-P-C4' energy: -34.343
flat angles P-C4'-P energy: -24.672
tors. eta vs tors. theta energy: -49.113
Dist. restrs. and SS energy: 0.120 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.092 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 197
Temperature: 1.000000
Total energy: -547.200480 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.200480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.320511 (E_RNA)
where:
Base-Base interactions energy: -391.602
where: short stacking energy: -152.953
Base-Backbone interact. energy: -0.063
local terms energy: -155.655126
where:
bonds (distance) C4'-P energy: -28.140
bonds (distance) P-C4' energy: -29.898
flat angles C4'-P-C4' energy: -31.969
flat angles P-C4'-P energy: -19.810
tors. eta vs tors. theta energy: -45.838
Dist. restrs. and SS energy: 0.120 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 197
Temperature: 1.050000
Total energy: -525.774136 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.774136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.354868 (E_RNA)
where:
Base-Base interactions energy: -368.936
where: short stacking energy: -135.807
Base-Backbone interact. energy: -0.003
local terms energy: -157.416194
where:
bonds (distance) C4'-P energy: -28.300
bonds (distance) P-C4' energy: -31.481
flat angles C4'-P-C4' energy: -31.650
flat angles P-C4'-P energy: -21.856
tors. eta vs tors. theta energy: -44.129
Dist. restrs. and SS energy: 0.581 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 197
Temperature: 1.100000
Total energy: -531.914353 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.914353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.118523 (E_RNA)
where:
Base-Base interactions energy: -385.921
where: short stacking energy: -150.885
Base-Backbone interact. energy: -0.002
local terms energy: -146.195525
where:
bonds (distance) C4'-P energy: -22.970
bonds (distance) P-C4' energy: -22.687
flat angles C4'-P-C4' energy: -30.581
flat angles P-C4'-P energy: -24.720
tors. eta vs tors. theta energy: -45.237
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: 10
=====================================
Write number: 197
Temperature: 1.150000
Total energy: -512.513571 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.513571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.807641 (E_RNA)
where:
Base-Base interactions energy: -370.445
where: short stacking energy: -143.596
Base-Backbone interact. energy: -0.002
local terms energy: -142.361054
where:
bonds (distance) C4'-P energy: -27.501
bonds (distance) P-C4' energy: -27.085
flat angles C4'-P-C4' energy: -30.499
flat angles P-C4'-P energy: -15.024
tors. eta vs tors. theta energy: -42.252
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: 7, replica: 3
=====================================
Write number: 197
Temperature: 1.200000
Total energy: -507.431253 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.431253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.471195 (E_RNA)
where:
Base-Base interactions energy: -367.096
where: short stacking energy: -148.781
Base-Backbone interact. energy: -1.332
local terms energy: -140.042985
where:
bonds (distance) C4'-P energy: -20.721
bonds (distance) P-C4' energy: -20.806
flat angles C4'-P-C4' energy: -28.545
flat angles P-C4'-P energy: -22.881
tors. eta vs tors. theta energy: -47.090
Dist. restrs. and SS energy: 1.040 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 197
Temperature: 1.250000
Total energy: -448.856637 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -448.856637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -450.274241 (E_RNA)
where:
Base-Base interactions energy: -329.560
where: short stacking energy: -125.442
Base-Backbone interact. energy: -0.030
local terms energy: -120.684311
where:
bonds (distance) C4'-P energy: -22.231
bonds (distance) P-C4' energy: -24.992
flat angles C4'-P-C4' energy: -23.909
flat angles P-C4'-P energy: -15.321
tors. eta vs tors. theta energy: -34.231
Dist. restrs. and SS energy: 1.418 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 197
Temperature: 1.300000
Total energy: -470.298134 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -470.298134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -470.691698 (E_RNA)
where:
Base-Base interactions energy: -334.086
where: short stacking energy: -127.616
Base-Backbone interact. energy: -0.074
local terms energy: -136.531953
where:
bonds (distance) C4'-P energy: -23.797
bonds (distance) P-C4' energy: -19.366
flat angles C4'-P-C4' energy: -30.744
flat angles P-C4'-P energy: -20.780
tors. eta vs tors. theta energy: -41.845
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: 5
=====================================
Write number: 197
Temperature: 1.350000
Total energy: -425.980519 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -425.980519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -428.114512 (E_RNA)
where:
Base-Base interactions energy: -323.834
where: short stacking energy: -121.083
Base-Backbone interact. energy: 0.471
local terms energy: -104.751808
where:
bonds (distance) C4'-P energy: -16.886
bonds (distance) P-C4' energy: -20.379
flat angles C4'-P-C4' energy: -21.978
flat angles P-C4'-P energy: -17.587
tors. eta vs tors. theta energy: -27.922
Dist. restrs. and SS energy: 2.134 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 198
Temperature: 0.900000
Total energy: -561.694927 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.694927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.951798 (E_RNA)
where:
Base-Base interactions energy: -392.783
where: short stacking energy: -160.193
Base-Backbone interact. energy: -0.007
local terms energy: -169.161585
where:
bonds (distance) C4'-P energy: -30.350
bonds (distance) P-C4' energy: -27.100
flat angles C4'-P-C4' energy: -34.127
flat angles P-C4'-P energy: -27.903
tors. eta vs tors. theta energy: -49.682
Dist. restrs. and SS energy: 0.257 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 198
Temperature: 0.950000
Total energy: -556.495149 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.495149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.676240 (E_RNA)
where:
Base-Base interactions energy: -397.909
where: short stacking energy: -155.815
Base-Backbone interact. energy: -0.000
local terms energy: -158.766683
where:
bonds (distance) C4'-P energy: -25.530
bonds (distance) P-C4' energy: -24.995
flat angles C4'-P-C4' energy: -32.538
flat angles P-C4'-P energy: -25.582
tors. eta vs tors. theta energy: -50.122
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: 198
Temperature: 1.000000
Total energy: -548.223599 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.223599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.934581 (E_RNA)
where:
Base-Base interactions energy: -389.636
where: short stacking energy: -157.158
Base-Backbone interact. energy: -0.000
local terms energy: -159.297746
where:
bonds (distance) C4'-P energy: -30.524
bonds (distance) P-C4' energy: -25.818
flat angles C4'-P-C4' energy: -28.939
flat angles P-C4'-P energy: -22.959
tors. eta vs tors. theta energy: -51.058
Dist. restrs. and SS energy: 0.711 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 198
Temperature: 1.050000
Total energy: -534.953198 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.953198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.360770 (E_RNA)
where:
Base-Base interactions energy: -396.791
where: short stacking energy: -156.837
Base-Backbone interact. energy: -0.001
local terms energy: -138.568922
where:
bonds (distance) C4'-P energy: -15.810
bonds (distance) P-C4' energy: -20.905
flat angles C4'-P-C4' energy: -32.294
flat angles P-C4'-P energy: -23.540
tors. eta vs tors. theta energy: -46.020
Dist. restrs. and SS energy: 0.408 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 198
Temperature: 1.100000
Total energy: -541.408059 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.408059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.617796 (E_RNA)
where:
Base-Base interactions energy: -389.370
where: short stacking energy: -156.925
Base-Backbone interact. energy: 0.046
local terms energy: -152.293207
where:
bonds (distance) C4'-P energy: -25.975
bonds (distance) P-C4' energy: -23.627
flat angles C4'-P-C4' energy: -31.666
flat angles P-C4'-P energy: -20.257
tors. eta vs tors. theta energy: -50.769
Dist. restrs. and SS energy: 0.210 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 198
Temperature: 1.150000
Total energy: -514.941124 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.941124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.355197 (E_RNA)
where:
Base-Base interactions energy: -375.142
where: short stacking energy: -143.528
Base-Backbone interact. energy: -0.347
local terms energy: -139.866823
where:
bonds (distance) C4'-P energy: -20.471
bonds (distance) P-C4' energy: -24.251
flat angles C4'-P-C4' energy: -26.946
flat angles P-C4'-P energy: -23.523
tors. eta vs tors. theta energy: -44.674
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: 3
=====================================
Write number: 198
Temperature: 1.200000
Total energy: -514.080217 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.080217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.445334 (E_RNA)
where:
Base-Base interactions energy: -372.662
where: short stacking energy: -142.242
Base-Backbone interact. energy: -0.084
local terms energy: -142.317365
where:
bonds (distance) C4'-P energy: -21.237
bonds (distance) P-C4' energy: -29.123
flat angles C4'-P-C4' energy: -26.983
flat angles P-C4'-P energy: -19.858
tors. eta vs tors. theta energy: -45.116
Dist. restrs. and SS energy: 0.365 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.618 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 198
Temperature: 1.250000
Total energy: -435.770784 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -435.770784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -440.127981 (E_RNA)
where:
Base-Base interactions energy: -311.454
where: short stacking energy: -118.163
Base-Backbone interact. energy: 0.551
local terms energy: -129.225376
where:
bonds (distance) C4'-P energy: -23.554
bonds (distance) P-C4' energy: -25.295
flat angles C4'-P-C4' energy: -26.820
flat angles P-C4'-P energy: -17.283
tors. eta vs tors. theta energy: -36.273
Dist. restrs. and SS energy: 4.357 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 198
Temperature: 1.300000
Total energy: -485.194410 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -485.194410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -485.556363 (E_RNA)
where:
Base-Base interactions energy: -360.421
where: short stacking energy: -138.564
Base-Backbone interact. energy: -0.049
local terms energy: -125.085976
where:
bonds (distance) C4'-P energy: -17.724
bonds (distance) P-C4' energy: -18.675
flat angles C4'-P-C4' energy: -23.830
flat angles P-C4'-P energy: -21.252
tors. eta vs tors. theta energy: -43.605
Dist. restrs. and SS energy: 0.362 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 198
Temperature: 1.350000
Total energy: -388.940669 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -388.940669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -393.245842 (E_RNA)
where:
Base-Base interactions energy: -280.938
where: short stacking energy: -101.681
Base-Backbone interact. energy: -0.865
local terms energy: -111.442867
where:
bonds (distance) C4'-P energy: -21.122
bonds (distance) P-C4' energy: -28.533
flat angles C4'-P-C4' energy: -14.699
flat angles P-C4'-P energy: -17.719
tors. eta vs tors. theta energy: -29.370
Dist. restrs. and SS energy: 4.305 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 199
Temperature: 0.900000
Total energy: -563.208854 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.208854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.337845 (E_RNA)
where:
Base-Base interactions energy: -396.862
where: short stacking energy: -156.762
Base-Backbone interact. energy: -0.291
local terms energy: -166.185198
where:
bonds (distance) C4'-P energy: -31.214
bonds (distance) P-C4' energy: -30.696
flat angles C4'-P-C4' energy: -34.229
flat angles P-C4'-P energy: -24.431
tors. eta vs tors. theta energy: -45.616
Dist. restrs. and SS energy: 0.129 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 199
Temperature: 0.950000
Total energy: -557.563935 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.563935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.766896 (E_RNA)
where:
Base-Base interactions energy: -399.048
where: short stacking energy: -152.940
Base-Backbone interact. energy: -0.042
local terms energy: -159.447827
where:
bonds (distance) C4'-P energy: -23.684
bonds (distance) P-C4' energy: -28.969
flat angles C4'-P-C4' energy: -31.596
flat angles P-C4'-P energy: -26.537
tors. eta vs tors. theta energy: -48.662
Dist. restrs. and SS energy: 0.203 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.770 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 199
Temperature: 1.000000
Total energy: -547.916669 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.916669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.339454 (E_RNA)
where:
Base-Base interactions energy: -383.882
where: short stacking energy: -153.619
Base-Backbone interact. energy: -0.227
local terms energy: -164.229641
where:
bonds (distance) C4'-P energy: -23.145
bonds (distance) P-C4' energy: -30.563
flat angles C4'-P-C4' energy: -33.618
flat angles P-C4'-P energy: -28.681
tors. eta vs tors. theta energy: -48.223
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: 7
=====================================
Write number: 199
Temperature: 1.050000
Total energy: -543.996306 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.996306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.131663 (E_RNA)
where:
Base-Base interactions energy: -390.091
where: short stacking energy: -153.188
Base-Backbone interact. energy: -0.042
local terms energy: -155.273586
where:
bonds (distance) C4'-P energy: -22.610
bonds (distance) P-C4' energy: -29.675
flat angles C4'-P-C4' energy: -32.898
flat angles P-C4'-P energy: -22.900
tors. eta vs tors. theta energy: -47.190
Dist. restrs. and SS energy: 0.135 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.275 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 199
Temperature: 1.100000
Total energy: -529.384940 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.384940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.600271 (E_RNA)
where:
Base-Base interactions energy: -386.445
where: short stacking energy: -153.004
Base-Backbone interact. energy: -0.154
local terms energy: -143.000675
where:
bonds (distance) C4'-P energy: -24.614
bonds (distance) P-C4' energy: -22.173
flat angles C4'-P-C4' energy: -28.145
flat angles P-C4'-P energy: -21.754
tors. eta vs tors. theta energy: -46.314
Dist. restrs. and SS energy: 0.215 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 199
Temperature: 1.150000
Total energy: -517.942539 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.942539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.525128 (E_RNA)
where:
Base-Base interactions energy: -379.376
where: short stacking energy: -147.713
Base-Backbone interact. energy: -0.009
local terms energy: -140.493618
where:
bonds (distance) C4'-P energy: -23.768
bonds (distance) P-C4' energy: -25.791
flat angles C4'-P-C4' energy: -29.741
flat angles P-C4'-P energy: -16.914
tors. eta vs tors. theta energy: -44.280
Dist. restrs. and SS energy: 0.583 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.354 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 199
Temperature: 1.200000
Total energy: -517.763476 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.763476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.318659 (E_RNA)
where:
Base-Base interactions energy: -375.456
where: short stacking energy: -146.956
Base-Backbone interact. energy: -0.131
local terms energy: -142.731475
where:
bonds (distance) C4'-P energy: -24.737
bonds (distance) P-C4' energy: -21.445
flat angles C4'-P-C4' energy: -32.228
flat angles P-C4'-P energy: -18.287
tors. eta vs tors. theta energy: -46.035
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: 1
=====================================
Write number: 199
Temperature: 1.250000
Total energy: -499.754824 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.754824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.440439 (E_RNA)
where:
Base-Base interactions energy: -373.763
where: short stacking energy: -142.917
Base-Backbone interact. energy: 0.323
local terms energy: -127.000462
where:
bonds (distance) C4'-P energy: -15.074
bonds (distance) P-C4' energy: -22.940
flat angles C4'-P-C4' energy: -22.099
flat angles P-C4'-P energy: -20.812
tors. eta vs tors. theta energy: -46.074
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: 8
=====================================
Write number: 199
Temperature: 1.300000
Total energy: -431.630924 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -431.630924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -433.701193 (E_RNA)
where:
Base-Base interactions energy: -310.986
where: short stacking energy: -111.159
Base-Backbone interact. energy: 0.197
local terms energy: -122.912302
where:
bonds (distance) C4'-P energy: -25.390
bonds (distance) P-C4' energy: -24.286
flat angles C4'-P-C4' energy: -20.688
flat angles P-C4'-P energy: -20.830
tors. eta vs tors. theta energy: -31.718
Dist. restrs. and SS energy: 2.070 (S_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: 199
Temperature: 1.350000
Total energy: -392.600203 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -392.600203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -395.356201 (E_RNA)
where:
Base-Base interactions energy: -286.920
where: short stacking energy: -94.728
Base-Backbone interact. energy: -0.307
local terms energy: -108.128900
where:
bonds (distance) C4'-P energy: -23.117
bonds (distance) P-C4' energy: -27.258
flat angles C4'-P-C4' energy: -20.042
flat angles P-C4'-P energy: -10.606
tors. eta vs tors. theta energy: -27.105
Dist. restrs. and SS energy: 2.756 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 200
Temperature: 0.900000
Total energy: -569.075051 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -569.075051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -569.121265 (E_RNA)
where:
Base-Base interactions energy: -404.442
where: short stacking energy: -159.686
Base-Backbone interact. energy: -0.292
local terms energy: -164.387782
where:
bonds (distance) C4'-P energy: -25.141
bonds (distance) P-C4' energy: -31.672
flat angles C4'-P-C4' energy: -34.630
flat angles P-C4'-P energy: -21.394
tors. eta vs tors. theta energy: -51.551
Dist. restrs. and SS energy: 0.046 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 200
Temperature: 0.950000
Total energy: -548.845596 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.845596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.905448 (E_RNA)
where:
Base-Base interactions energy: -393.627
where: short stacking energy: -155.227
Base-Backbone interact. energy: -0.101
local terms energy: -155.177704
where:
bonds (distance) C4'-P energy: -24.988
bonds (distance) P-C4' energy: -29.155
flat angles C4'-P-C4' energy: -30.119
flat angles P-C4'-P energy: -25.424
tors. eta vs tors. theta energy: -45.492
Dist. restrs. and SS energy: 0.060 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 200
Temperature: 1.000000
Total energy: -556.456452 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.456452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.928867 (E_RNA)
where:
Base-Base interactions energy: -392.569
where: short stacking energy: -155.762
Base-Backbone interact. energy: -0.011
local terms energy: -164.348432
where:
bonds (distance) C4'-P energy: -26.120
bonds (distance) P-C4' energy: -33.141
flat angles C4'-P-C4' energy: -30.537
flat angles P-C4'-P energy: -25.244
tors. eta vs tors. theta energy: -49.307
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: 200
Temperature: 1.050000
Total energy: -552.113527 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.113527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.372513 (E_RNA)
where:
Base-Base interactions energy: -394.953
where: short stacking energy: -153.366
Base-Backbone interact. energy: -0.042
local terms energy: -157.378240
where:
bonds (distance) C4'-P energy: -25.548
bonds (distance) P-C4' energy: -31.611
flat angles C4'-P-C4' energy: -31.286
flat angles P-C4'-P energy: -19.248
tors. eta vs tors. theta energy: -49.685
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: 3
=====================================
Write number: 200
Temperature: 1.100000
Total energy: -538.138400 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.138400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.702188 (E_RNA)
where:
Base-Base interactions energy: -385.761
where: short stacking energy: -153.676
Base-Backbone interact. energy: -0.114
local terms energy: -153.245822
where:
bonds (distance) C4'-P energy: -28.689
bonds (distance) P-C4' energy: -24.062
flat angles C4'-P-C4' energy: -30.778
flat angles P-C4'-P energy: -22.726
tors. eta vs tors. theta energy: -46.992
Dist. restrs. and SS energy: 0.564 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.418 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 200
Temperature: 1.150000
Total energy: -536.260917 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.260917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.521313 (E_RNA)
where:
Base-Base interactions energy: -381.637
where: short stacking energy: -148.253
Base-Backbone interact. energy: -0.076
local terms energy: -154.808428
where:
bonds (distance) C4'-P energy: -19.638
bonds (distance) P-C4' energy: -29.164
flat angles C4'-P-C4' energy: -32.702
flat angles P-C4'-P energy: -24.330
tors. eta vs tors. theta energy: -48.974
Dist. restrs. and SS energy: 0.260 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 200
Temperature: 1.200000
Total energy: -509.746521 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.746521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.896544 (E_RNA)
where:
Base-Base interactions energy: -363.976
where: short stacking energy: -137.567
Base-Backbone interact. energy: -0.210
local terms energy: -145.710711
where:
bonds (distance) C4'-P energy: -26.637
bonds (distance) P-C4' energy: -20.053
flat angles C4'-P-C4' energy: -33.267
flat angles P-C4'-P energy: -19.913
tors. eta vs tors. theta energy: -45.842
Dist. restrs. and SS energy: 0.150 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 200
Temperature: 1.250000
Total energy: -496.075304 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -496.075304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -496.622688 (E_RNA)
where:
Base-Base interactions energy: -361.551
where: short stacking energy: -140.275
Base-Backbone interact. energy: -0.053
local terms energy: -135.018168
where:
bonds (distance) C4'-P energy: -21.360
bonds (distance) P-C4' energy: -22.939
flat angles C4'-P-C4' energy: -27.514
flat angles P-C4'-P energy: -20.002
tors. eta vs tors. theta energy: -43.204
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: 5
=====================================
Write number: 200
Temperature: 1.300000
Total energy: -421.750777 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -421.750777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -426.080203 (E_RNA)
where:
Base-Base interactions energy: -301.449
where: short stacking energy: -108.503
Base-Backbone interact. energy: -0.124
local terms energy: -124.506250
where:
bonds (distance) C4'-P energy: -19.059
bonds (distance) P-C4' energy: -24.294
flat angles C4'-P-C4' energy: -24.063
flat angles P-C4'-P energy: -21.524
tors. eta vs tors. theta energy: -35.566
Dist. restrs. and SS energy: 4.329 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 200
Temperature: 1.350000
Total energy: -427.142836 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -427.142836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -431.009795 (E_RNA)
where:
Base-Base interactions energy: -311.162
where: short stacking energy: -107.915
Base-Backbone interact. energy: -0.901
local terms energy: -118.946135
where:
bonds (distance) C4'-P energy: -23.478
bonds (distance) P-C4' energy: -28.105
flat angles C4'-P-C4' energy: -20.263
flat angles P-C4'-P energy: -18.637
tors. eta vs tors. theta energy: -28.464
Dist. restrs. and SS energy: 3.867 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 201
Temperature: 0.900000
Total energy: -552.022528 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.022528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.168995 (E_RNA)
where:
Base-Base interactions energy: -389.447
where: short stacking energy: -152.630
Base-Backbone interact. energy: -0.095
local terms energy: -162.627504
where:
bonds (distance) C4'-P energy: -31.709
bonds (distance) P-C4' energy: -30.990
flat angles C4'-P-C4' energy: -31.467
flat angles P-C4'-P energy: -23.714
tors. eta vs tors. theta energy: -44.747
Dist. restrs. and SS energy: 0.146 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 201
Temperature: 0.950000
Total energy: -553.486297 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.486297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.012963 (E_RNA)
where:
Base-Base interactions energy: -392.178
where: short stacking energy: -159.061
Base-Backbone interact. energy: -0.238
local terms energy: -161.596541
where:
bonds (distance) C4'-P energy: -28.561
bonds (distance) P-C4' energy: -26.206
flat angles C4'-P-C4' energy: -31.395
flat angles P-C4'-P energy: -26.792
tors. eta vs tors. theta energy: -48.643
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: 3, replica: 2
=====================================
Write number: 201
Temperature: 1.000000
Total energy: -544.680217 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.680217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.026210 (E_RNA)
where:
Base-Base interactions energy: -381.519
where: short stacking energy: -145.415
Base-Backbone interact. energy: -0.158
local terms energy: -163.511087
where:
bonds (distance) C4'-P energy: -28.271
bonds (distance) P-C4' energy: -34.340
flat angles C4'-P-C4' energy: -32.097
flat angles P-C4'-P energy: -24.342
tors. eta vs tors. theta energy: -44.460
Dist. restrs. and SS energy: 0.346 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.163 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 201
Temperature: 1.050000
Total energy: -527.291900 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.291900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.381382 (E_RNA)
where:
Base-Base interactions energy: -367.763
where: short stacking energy: -139.392
Base-Backbone interact. energy: -0.028
local terms energy: -159.590424
where:
bonds (distance) C4'-P energy: -31.529
bonds (distance) P-C4' energy: -30.034
flat angles C4'-P-C4' energy: -27.401
flat angles P-C4'-P energy: -21.015
tors. eta vs tors. theta energy: -49.611
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: 5, replica: 7
=====================================
Write number: 201
Temperature: 1.100000
Total energy: -528.606508 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.606508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.934318 (E_RNA)
where:
Base-Base interactions energy: -377.729
where: short stacking energy: -144.370
Base-Backbone interact. energy: -0.156
local terms energy: -151.049012
where:
bonds (distance) C4'-P energy: -28.789
bonds (distance) P-C4' energy: -23.401
flat angles C4'-P-C4' energy: -32.952
flat angles P-C4'-P energy: -19.883
tors. eta vs tors. theta energy: -46.025
Dist. restrs. and SS energy: 0.328 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 201
Temperature: 1.150000
Total energy: -514.188322 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.188322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.525993 (E_RNA)
where:
Base-Base interactions energy: -383.284
where: short stacking energy: -147.191
Base-Backbone interact. energy: -0.157
local terms energy: -131.084229
where:
bonds (distance) C4'-P energy: -21.221
bonds (distance) P-C4' energy: -21.555
flat angles C4'-P-C4' energy: -23.655
flat angles P-C4'-P energy: -20.229
tors. eta vs tors. theta energy: -44.424
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: 7, replica: 9
=====================================
Write number: 201
Temperature: 1.200000
Total energy: -503.570615 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.570615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.664195 (E_RNA)
where:
Base-Base interactions energy: -358.897
where: short stacking energy: -133.530
Base-Backbone interact. energy: 2.618
local terms energy: -147.820628
where:
bonds (distance) C4'-P energy: -29.551
bonds (distance) P-C4' energy: -31.822
flat angles C4'-P-C4' energy: -24.376
flat angles P-C4'-P energy: -19.975
tors. eta vs tors. theta energy: -42.096
Dist. restrs. and SS energy: 0.094 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.436 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 201
Temperature: 1.250000
Total energy: -498.285392 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -498.285392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.203116 (E_RNA)
where:
Base-Base interactions energy: -358.394
where: short stacking energy: -139.560
Base-Backbone interact. energy: -0.009
local terms energy: -140.800166
where:
bonds (distance) C4'-P energy: -18.053
bonds (distance) P-C4' energy: -30.279
flat angles C4'-P-C4' energy: -27.382
flat angles P-C4'-P energy: -22.329
tors. eta vs tors. theta energy: -42.758
Dist. restrs. and SS energy: 0.918 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 201
Temperature: 1.300000
Total energy: -416.461756 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -416.461756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -420.949159 (E_RNA)
where:
Base-Base interactions energy: -299.316
where: short stacking energy: -111.917
Base-Backbone interact. energy: 3.498
local terms energy: -125.131630
where:
bonds (distance) C4'-P energy: -25.663
bonds (distance) P-C4' energy: -24.189
flat angles C4'-P-C4' energy: -23.311
flat angles P-C4'-P energy: -18.293
tors. eta vs tors. theta energy: -33.675
Dist. restrs. and SS energy: 4.487 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 201
Temperature: 1.350000
Total energy: -378.998378 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -378.998378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -387.070003 (E_RNA)
where:
Base-Base interactions energy: -267.148
where: short stacking energy: -102.937
Base-Backbone interact. energy: 0.334
local terms energy: -120.256106
where:
bonds (distance) C4'-P energy: -22.959
bonds (distance) P-C4' energy: -17.652
flat angles C4'-P-C4' energy: -26.886
flat angles P-C4'-P energy: -21.016
tors. eta vs tors. theta energy: -31.744
Dist. restrs. and SS energy: 8.072 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 202
Temperature: 0.900000
Total energy: -551.057598 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.057598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.268603 (E_RNA)
where:
Base-Base interactions energy: -397.060
where: short stacking energy: -162.464
Base-Backbone interact. energy: -0.043
local terms energy: -154.165499
where:
bonds (distance) C4'-P energy: -29.166
bonds (distance) P-C4' energy: -30.404
flat angles C4'-P-C4' energy: -27.777
flat angles P-C4'-P energy: -20.441
tors. eta vs tors. theta energy: -46.377
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: 202
Temperature: 0.950000
Total energy: -554.511043 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.511043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.782577 (E_RNA)
where:
Base-Base interactions energy: -390.563
where: short stacking energy: -151.063
Base-Backbone interact. energy: -0.001
local terms energy: -164.219413
where:
bonds (distance) C4'-P energy: -27.435
bonds (distance) P-C4' energy: -26.430
flat angles C4'-P-C4' energy: -34.768
flat angles P-C4'-P energy: -26.876
tors. eta vs tors. theta energy: -48.710
Dist. restrs. and SS energy: 0.272 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 202
Temperature: 1.000000
Total energy: -540.416331 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.416331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.814987 (E_RNA)
where:
Base-Base interactions energy: -384.833
where: short stacking energy: -154.234
Base-Backbone interact. energy: -0.005
local terms energy: -156.464842
where:
bonds (distance) C4'-P energy: -28.172
bonds (distance) P-C4' energy: -27.611
flat angles C4'-P-C4' energy: -33.728
flat angles P-C4'-P energy: -19.184
tors. eta vs tors. theta energy: -47.769
Dist. restrs. and SS energy: 0.399 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.488 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 202
Temperature: 1.050000
Total energy: -530.352574 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.352574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.625442 (E_RNA)
where:
Base-Base interactions energy: -382.618
where: short stacking energy: -151.235
Base-Backbone interact. energy: -0.066
local terms energy: -147.941759
where:
bonds (distance) C4'-P energy: -25.050
bonds (distance) P-C4' energy: -32.020
flat angles C4'-P-C4' energy: -28.122
flat angles P-C4'-P energy: -18.292
tors. eta vs tors. theta energy: -44.458
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: 1
=====================================
Write number: 202
Temperature: 1.100000
Total energy: -522.511572 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.511572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.208947 (E_RNA)
where:
Base-Base interactions energy: -372.304
where: short stacking energy: -141.613
Base-Backbone interact. energy: -0.017
local terms energy: -150.887518
where:
bonds (distance) C4'-P energy: -25.304
bonds (distance) P-C4' energy: -28.546
flat angles C4'-P-C4' energy: -30.612
flat angles P-C4'-P energy: -23.506
tors. eta vs tors. theta energy: -42.919
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: 7
=====================================
Write number: 202
Temperature: 1.150000
Total energy: -530.686927 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.686927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.819244 (E_RNA)
where:
Base-Base interactions energy: -372.752
where: short stacking energy: -145.181
Base-Backbone interact. energy: -0.204
local terms energy: -157.863193
where:
bonds (distance) C4'-P energy: -26.271
bonds (distance) P-C4' energy: -28.509
flat angles C4'-P-C4' energy: -31.688
flat angles P-C4'-P energy: -22.155
tors. eta vs tors. theta energy: -49.240
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: 7, replica: 10
=====================================
Write number: 202
Temperature: 1.200000
Total energy: -509.475743 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.475743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.964370 (E_RNA)
where:
Base-Base interactions energy: -373.999
where: short stacking energy: -148.224
Base-Backbone interact. energy: -0.006
local terms energy: -135.958540
where:
bonds (distance) C4'-P energy: -18.423
bonds (distance) P-C4' energy: -23.735
flat angles C4'-P-C4' energy: -26.012
flat angles P-C4'-P energy: -22.588
tors. eta vs tors. theta energy: -45.200
Dist. restrs. and SS energy: 0.489 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 202
Temperature: 1.250000
Total energy: -507.364677 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.364677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.855168 (E_RNA)
where:
Base-Base interactions energy: -368.895
where: short stacking energy: -140.360
Base-Backbone interact. energy: -0.001
local terms energy: -138.958937
where:
bonds (distance) C4'-P energy: -18.691
bonds (distance) P-C4' energy: -24.154
flat angles C4'-P-C4' energy: -29.789
flat angles P-C4'-P energy: -19.980
tors. eta vs tors. theta energy: -46.345
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: 8
=====================================
Write number: 202
Temperature: 1.300000
Total energy: -398.999447 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -398.999447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -406.831040 (E_RNA)
where:
Base-Base interactions energy: -285.438
where: short stacking energy: -112.795
Base-Backbone interact. energy: -0.054
local terms energy: -121.338271
where:
bonds (distance) C4'-P energy: -15.968
bonds (distance) P-C4' energy: -28.754
flat angles C4'-P-C4' energy: -32.404
flat angles P-C4'-P energy: -13.091
tors. eta vs tors. theta energy: -31.122
Dist. restrs. and SS energy: 7.832 (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: 5
=====================================
Write number: 202
Temperature: 1.350000
Total energy: -412.403623 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -412.403623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -417.327024 (E_RNA)
where:
Base-Base interactions energy: -301.586
where: short stacking energy: -112.668
Base-Backbone interact. energy: 0.387
local terms energy: -116.127334
where:
bonds (distance) C4'-P energy: -23.636
bonds (distance) P-C4' energy: -28.445
flat angles C4'-P-C4' energy: -25.413
flat angles P-C4'-P energy: -6.910
tors. eta vs tors. theta energy: -31.722
Dist. restrs. and SS energy: 4.923 (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: 6
=====================================
Write number: 203
Temperature: 0.900000
Total energy: -559.748198 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.748198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.114693 (E_RNA)
where:
Base-Base interactions energy: -394.302
where: short stacking energy: -156.013
Base-Backbone interact. energy: -0.003
local terms energy: -165.809546
where:
bonds (distance) C4'-P energy: -28.653
bonds (distance) P-C4' energy: -29.324
flat angles C4'-P-C4' energy: -32.966
flat angles P-C4'-P energy: -24.951
tors. eta vs tors. theta energy: -49.916
Dist. restrs. and SS energy: 0.366 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 203
Temperature: 0.950000
Total energy: -554.030948 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.030948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.115507 (E_RNA)
where:
Base-Base interactions energy: -389.591
where: short stacking energy: -157.154
Base-Backbone interact. energy: -0.619
local terms energy: -163.904727
where:
bonds (distance) C4'-P energy: -30.181
bonds (distance) P-C4' energy: -29.522
flat angles C4'-P-C4' energy: -28.890
flat angles P-C4'-P energy: -26.727
tors. eta vs tors. theta energy: -48.585
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: 3, replica: 2
=====================================
Write number: 203
Temperature: 1.000000
Total energy: -547.573833 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.573833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.866319 (E_RNA)
where:
Base-Base interactions energy: -400.011
where: short stacking energy: -157.427
Base-Backbone interact. energy: -0.290
local terms energy: -147.618926
where:
bonds (distance) C4'-P energy: -24.750
bonds (distance) P-C4' energy: -23.227
flat angles C4'-P-C4' energy: -32.012
flat angles P-C4'-P energy: -18.380
tors. eta vs tors. theta energy: -49.250
Dist. restrs. and SS energy: 0.292 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.053 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 203
Temperature: 1.050000
Total energy: -528.709682 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.709682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.998506 (E_RNA)
where:
Base-Base interactions energy: -385.727
where: short stacking energy: -149.403
Base-Backbone interact. energy: -0.029
local terms energy: -143.242596
where:
bonds (distance) C4'-P energy: -24.227
bonds (distance) P-C4' energy: -22.943
flat angles C4'-P-C4' energy: -29.749
flat angles P-C4'-P energy: -21.062
tors. eta vs tors. theta energy: -45.261
Dist. restrs. and SS energy: 0.289 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 203
Temperature: 1.100000
Total energy: -521.271065 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.271065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.813107 (E_RNA)
where:
Base-Base interactions energy: -369.182
where: short stacking energy: -145.266
Base-Backbone interact. energy: -0.012
local terms energy: -152.619114
where:
bonds (distance) C4'-P energy: -28.104
bonds (distance) P-C4' energy: -25.174
flat angles C4'-P-C4' energy: -33.879
flat angles P-C4'-P energy: -22.807
tors. eta vs tors. theta energy: -42.655
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: 7
=====================================
Write number: 203
Temperature: 1.150000
Total energy: -522.246822 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.246822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.635119 (E_RNA)
where:
Base-Base interactions energy: -378.078
where: short stacking energy: -150.102
Base-Backbone interact. energy: -0.158
local terms energy: -144.398969
where:
bonds (distance) C4'-P energy: -23.714
bonds (distance) P-C4' energy: -24.438
flat angles C4'-P-C4' energy: -27.194
flat angles P-C4'-P energy: -23.978
tors. eta vs tors. theta energy: -45.075
Dist. restrs. and SS energy: 0.388 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 203
Temperature: 1.200000
Total energy: -496.379490 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -496.379490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -496.841456 (E_RNA)
where:
Base-Base interactions energy: -371.837
where: short stacking energy: -144.125
Base-Backbone interact. energy: -0.417
local terms energy: -124.586585
where:
bonds (distance) C4'-P energy: -9.597
bonds (distance) P-C4' energy: -23.739
flat angles C4'-P-C4' energy: -27.916
flat angles P-C4'-P energy: -18.696
tors. eta vs tors. theta energy: -44.638
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: 8, replica: 9
=====================================
Write number: 203
Temperature: 1.250000
Total energy: -519.675053 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.675053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.770338 (E_RNA)
where:
Base-Base interactions energy: -364.905
where: short stacking energy: -138.879
Base-Backbone interact. energy: -0.012
local terms energy: -155.575073
where:
bonds (distance) C4'-P energy: -30.520
bonds (distance) P-C4' energy: -28.840
flat angles C4'-P-C4' energy: -31.600
flat angles P-C4'-P energy: -23.105
tors. eta vs tors. theta energy: -41.510
Dist. restrs. and SS energy: 0.095 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.722 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 203
Temperature: 1.300000
Total energy: -415.614479 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -415.614479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -418.723282 (E_RNA)
where:
Base-Base interactions energy: -300.480
where: short stacking energy: -113.436
Base-Backbone interact. energy: -0.012
local terms energy: -118.231453
where:
bonds (distance) C4'-P energy: -18.017
bonds (distance) P-C4' energy: -27.583
flat angles C4'-P-C4' energy: -24.682
flat angles P-C4'-P energy: -15.167
tors. eta vs tors. theta energy: -32.783
Dist. restrs. and SS energy: 3.109 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 203
Temperature: 1.350000
Total energy: -416.178706 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -416.178706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -419.676670 (E_RNA)
where:
Base-Base interactions energy: -309.279
where: short stacking energy: -110.605
Base-Backbone interact. energy: -0.317
local terms energy: -110.081190
where:
bonds (distance) C4'-P energy: -19.866
bonds (distance) P-C4' energy: -23.909
flat angles C4'-P-C4' energy: -25.920
flat angles P-C4'-P energy: -13.500
tors. eta vs tors. theta energy: -26.887
Dist. restrs. and SS energy: 3.498 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 204
Temperature: 0.900000
Total energy: -564.090619 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -564.090619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -564.173833 (E_RNA)
where:
Base-Base interactions energy: -400.489
where: short stacking energy: -156.677
Base-Backbone interact. energy: -0.001
local terms energy: -163.684304
where:
bonds (distance) C4'-P energy: -27.889
bonds (distance) P-C4' energy: -30.124
flat angles C4'-P-C4' energy: -32.791
flat angles P-C4'-P energy: -26.024
tors. eta vs tors. theta energy: -46.857
Dist. restrs. and SS energy: 0.083 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 204
Temperature: 0.950000
Total energy: -553.751426 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.751426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.047704 (E_RNA)
where:
Base-Base interactions energy: -388.183
where: short stacking energy: -155.262
Base-Backbone interact. energy: -0.005
local terms energy: -165.859418
where:
bonds (distance) C4'-P energy: -29.131
bonds (distance) P-C4' energy: -29.610
flat angles C4'-P-C4' energy: -34.831
flat angles P-C4'-P energy: -25.279
tors. eta vs tors. theta energy: -47.008
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: 2
=====================================
Write number: 204
Temperature: 1.000000
Total energy: -544.687606 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.687606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.095805 (E_RNA)
where:
Base-Base interactions energy: -393.186
where: short stacking energy: -157.855
Base-Backbone interact. energy: -0.123
local terms energy: -151.848554
where:
bonds (distance) C4'-P energy: -29.159
bonds (distance) P-C4' energy: -27.532
flat angles C4'-P-C4' energy: -26.302
flat angles P-C4'-P energy: -20.083
tors. eta vs tors. theta energy: -48.772
Dist. restrs. and SS energy: 0.408 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.062 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 204
Temperature: 1.050000
Total energy: -530.627939 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.627939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.890474 (E_RNA)
where:
Base-Base interactions energy: -377.383
where: short stacking energy: -149.223
Base-Backbone interact. energy: -0.262
local terms energy: -154.235848
where:
bonds (distance) C4'-P energy: -30.427
bonds (distance) P-C4' energy: -23.805
flat angles C4'-P-C4' energy: -30.409
flat angles P-C4'-P energy: -20.637
tors. eta vs tors. theta energy: -48.957
Dist. restrs. and SS energy: 0.263 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.990 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 204
Temperature: 1.100000
Total energy: -533.008511 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.008511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.353385 (E_RNA)
where:
Base-Base interactions energy: -384.162
where: short stacking energy: -150.249
Base-Backbone interact. energy: -0.091
local terms energy: -149.099956
where:
bonds (distance) C4'-P energy: -17.894
bonds (distance) P-C4' energy: -31.447
flat angles C4'-P-C4' energy: -31.373
flat angles P-C4'-P energy: -20.023
tors. eta vs tors. theta energy: -48.364
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: 6, replica: 1
=====================================
Write number: 204
Temperature: 1.150000
Total energy: -505.227538 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.227538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.387493 (E_RNA)
where:
Base-Base interactions energy: -373.665
where: short stacking energy: -139.725
Base-Backbone interact. energy: -0.086
local terms energy: -131.636650
where:
bonds (distance) C4'-P energy: -18.957
bonds (distance) P-C4' energy: -28.063
flat angles C4'-P-C4' energy: -25.849
flat angles P-C4'-P energy: -18.716
tors. eta vs tors. theta energy: -40.052
Dist. restrs. and SS energy: 0.160 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 204
Temperature: 1.200000
Total energy: -525.461009 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.461009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.662913 (E_RNA)
where:
Base-Base interactions energy: -385.935
where: short stacking energy: -149.364
Base-Backbone interact. energy: -0.017
local terms energy: -139.711052
where:
bonds (distance) C4'-P energy: -22.282
bonds (distance) P-C4' energy: -26.376
flat angles C4'-P-C4' energy: -21.759
flat angles P-C4'-P energy: -21.292
tors. eta vs tors. theta energy: -48.002
Dist. restrs. and SS energy: 0.202 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 204
Temperature: 1.250000
Total energy: -494.000913 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -494.000913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -494.534765 (E_RNA)
where:
Base-Base interactions energy: -356.783
where: short stacking energy: -142.648
Base-Backbone interact. energy: -0.552
local terms energy: -137.199747
where:
bonds (distance) C4'-P energy: -22.457
bonds (distance) P-C4' energy: -32.229
flat angles C4'-P-C4' energy: -23.720
flat angles P-C4'-P energy: -17.011
tors. eta vs tors. theta energy: -41.782
Dist. restrs. and SS energy: 0.534 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 204
Temperature: 1.300000
Total energy: -453.274742 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -453.274742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -453.961849 (E_RNA)
where:
Base-Base interactions energy: -334.747
where: short stacking energy: -126.146
Base-Backbone interact. energy: -0.066
local terms energy: -119.148667
where:
bonds (distance) C4'-P energy: -19.408
bonds (distance) P-C4' energy: -24.327
flat angles C4'-P-C4' energy: -26.797
flat angles P-C4'-P energy: -13.696
tors. eta vs tors. theta energy: -34.921
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: 10, replica: 8
=====================================
Write number: 204
Temperature: 1.350000
Total energy: -395.886473 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -395.886473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -403.263560 (E_RNA)
where:
Base-Base interactions energy: -279.524
where: short stacking energy: -97.880
Base-Backbone interact. energy: 0.017
local terms energy: -123.756282
where:
bonds (distance) C4'-P energy: -24.567
bonds (distance) P-C4' energy: -21.604
flat angles C4'-P-C4' energy: -26.694
flat angles P-C4'-P energy: -19.433
tors. eta vs tors. theta energy: -31.457
Dist. restrs. and SS energy: 7.377 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 205
Temperature: 0.900000
Total energy: -559.231254 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.231254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.422332 (E_RNA)
where:
Base-Base interactions energy: -392.468
where: short stacking energy: -152.882
Base-Backbone interact. energy: -0.001
local terms energy: -166.953350
where:
bonds (distance) C4'-P energy: -29.742
bonds (distance) P-C4' energy: -26.842
flat angles C4'-P-C4' energy: -36.441
flat angles P-C4'-P energy: -24.289
tors. eta vs tors. theta energy: -49.640
Dist. restrs. and SS energy: 0.191 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 205
Temperature: 0.950000
Total energy: -547.834147 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.834147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.926026 (E_RNA)
where:
Base-Base interactions energy: -393.459
where: short stacking energy: -154.386
Base-Backbone interact. energy: -0.001
local terms energy: -155.656562
where:
bonds (distance) C4'-P energy: -30.279
bonds (distance) P-C4' energy: -26.301
flat angles C4'-P-C4' energy: -31.013
flat angles P-C4'-P energy: -21.469
tors. eta vs tors. theta energy: -46.594
Dist. restrs. and SS energy: 0.092 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.190 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 205
Temperature: 1.000000
Total energy: -545.531490 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.531490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.683368 (E_RNA)
where:
Base-Base interactions energy: -398.568
where: short stacking energy: -158.252
Base-Backbone interact. energy: -0.006
local terms energy: -147.109829
where:
bonds (distance) C4'-P energy: -27.361
bonds (distance) P-C4' energy: -17.372
flat angles C4'-P-C4' energy: -32.640
flat angles P-C4'-P energy: -21.558
tors. eta vs tors. theta energy: -48.179
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: 3
=====================================
Write number: 205
Temperature: 1.050000
Total energy: -534.970547 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.970547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.138526 (E_RNA)
where:
Base-Base interactions energy: -378.581
where: short stacking energy: -145.518
Base-Backbone interact. energy: -0.008
local terms energy: -156.549055
where:
bonds (distance) C4'-P energy: -29.837
bonds (distance) P-C4' energy: -30.318
flat angles C4'-P-C4' energy: -24.477
flat angles P-C4'-P energy: -26.603
tors. eta vs tors. theta energy: -45.313
Dist. restrs. and SS energy: 0.168 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 205
Temperature: 1.100000
Total energy: -530.180362 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.180362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.548592 (E_RNA)
where:
Base-Base interactions energy: -373.234
where: short stacking energy: -141.344
Base-Backbone interact. energy: -0.004
local terms energy: -157.310264
where:
bonds (distance) C4'-P energy: -21.630
bonds (distance) P-C4' energy: -33.082
flat angles C4'-P-C4' energy: -31.541
flat angles P-C4'-P energy: -24.857
tors. eta vs tors. theta energy: -46.202
Dist. restrs. and SS energy: 0.368 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 205
Temperature: 1.150000
Total energy: -525.697303 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.697303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.428426 (E_RNA)
where:
Base-Base interactions energy: -374.874
where: short stacking energy: -146.770
Base-Backbone interact. energy: -0.011
local terms energy: -151.543435
where:
bonds (distance) C4'-P energy: -26.781
bonds (distance) P-C4' energy: -27.853
flat angles C4'-P-C4' energy: -31.565
flat angles P-C4'-P energy: -21.046
tors. eta vs tors. theta energy: -44.299
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: 7, replica: 1
=====================================
Write number: 205
Temperature: 1.200000
Total energy: -506.008575 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.008575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.156082 (E_RNA)
where:
Base-Base interactions energy: -369.830
where: short stacking energy: -132.436
Base-Backbone interact. energy: -0.008
local terms energy: -136.318142
where:
bonds (distance) C4'-P energy: -21.992
bonds (distance) P-C4' energy: -27.684
flat angles C4'-P-C4' energy: -25.214
flat angles P-C4'-P energy: -19.713
tors. eta vs tors. theta energy: -41.715
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: 8, replica: 5
=====================================
Write number: 205
Temperature: 1.250000
Total energy: -451.245412 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -451.245412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -452.887570 (E_RNA)
where:
Base-Base interactions energy: -316.685
where: short stacking energy: -115.760
Base-Backbone interact. energy: -0.211
local terms energy: -135.992135
where:
bonds (distance) C4'-P energy: -28.268
bonds (distance) P-C4' energy: -25.440
flat angles C4'-P-C4' energy: -28.265
flat angles P-C4'-P energy: -17.422
tors. eta vs tors. theta energy: -36.597
Dist. restrs. and SS energy: 1.642 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 205
Temperature: 1.300000
Total energy: -494.731406 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -494.731406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -494.830360 (E_RNA)
where:
Base-Base interactions energy: -349.053
where: short stacking energy: -133.590
Base-Backbone interact. energy: -0.002
local terms energy: -145.775636
where:
bonds (distance) C4'-P energy: -28.358
bonds (distance) P-C4' energy: -20.605
flat angles C4'-P-C4' energy: -31.893
flat angles P-C4'-P energy: -19.117
tors. eta vs tors. theta energy: -45.803
Dist. restrs. and SS energy: 0.099 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 205
Temperature: 1.350000
Total energy: -388.098711 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -388.098711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -396.361337 (E_RNA)
where:
Base-Base interactions energy: -281.294
where: short stacking energy: -111.241
Base-Backbone interact. energy: 2.251
local terms energy: -117.318110
where:
bonds (distance) C4'-P energy: -23.428
bonds (distance) P-C4' energy: -20.198
flat angles C4'-P-C4' energy: -26.305
flat angles P-C4'-P energy: -15.525
tors. eta vs tors. theta energy: -31.862
Dist. restrs. and SS energy: 8.263 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 206
Temperature: 0.900000
Total energy: -560.355855 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.355855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.508304 (E_RNA)
where:
Base-Base interactions energy: -401.080
where: short stacking energy: -160.620
Base-Backbone interact. energy: -0.002
local terms energy: -159.426429
where:
bonds (distance) C4'-P energy: -21.395
bonds (distance) P-C4' energy: -27.762
flat angles C4'-P-C4' energy: -32.787
flat angles P-C4'-P energy: -26.817
tors. eta vs tors. theta energy: -50.665
Dist. restrs. and SS energy: 0.152 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 206
Temperature: 0.950000
Total energy: -551.720823 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.720823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.954238 (E_RNA)
where:
Base-Base interactions energy: -391.001
where: short stacking energy: -156.052
Base-Backbone interact. energy: -0.047
local terms energy: -160.906839
where:
bonds (distance) C4'-P energy: -25.840
bonds (distance) P-C4' energy: -30.378
flat angles C4'-P-C4' energy: -34.368
flat angles P-C4'-P energy: -23.558
tors. eta vs tors. theta energy: -46.763
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: 3
=====================================
Write number: 206
Temperature: 1.000000
Total energy: -556.438903 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.438903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.581128 (E_RNA)
where:
Base-Base interactions energy: -396.502
where: short stacking energy: -153.658
Base-Backbone interact. energy: -0.034
local terms energy: -160.045171
where:
bonds (distance) C4'-P energy: -21.933
bonds (distance) P-C4' energy: -30.459
flat angles C4'-P-C4' energy: -34.834
flat angles P-C4'-P energy: -23.149
tors. eta vs tors. theta energy: -49.670
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: 6
=====================================
Write number: 206
Temperature: 1.050000
Total energy: -549.649680 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.649680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.019390 (E_RNA)
where:
Base-Base interactions energy: -386.393
where: short stacking energy: -158.202
Base-Backbone interact. energy: -0.010
local terms energy: -163.616327
where:
bonds (distance) C4'-P energy: -29.088
bonds (distance) P-C4' energy: -29.192
flat angles C4'-P-C4' energy: -32.733
flat angles P-C4'-P energy: -21.098
tors. eta vs tors. theta energy: -51.505
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: 9
=====================================
Write number: 206
Temperature: 1.100000
Total energy: -516.890017 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.890017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.186142 (E_RNA)
where:
Base-Base interactions energy: -382.340
where: short stacking energy: -145.656
Base-Backbone interact. energy: -0.475
local terms energy: -134.371324
where:
bonds (distance) C4'-P energy: -17.280
bonds (distance) P-C4' energy: -23.532
flat angles C4'-P-C4' energy: -29.404
flat angles P-C4'-P energy: -21.537
tors. eta vs tors. theta energy: -42.619
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: 6, replica: 7
=====================================
Write number: 206
Temperature: 1.150000
Total energy: -528.558095 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.558095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.823132 (E_RNA)
where:
Base-Base interactions energy: -372.751
where: short stacking energy: -144.861
Base-Backbone interact. energy: -0.010
local terms energy: -156.062727
where:
bonds (distance) C4'-P energy: -25.920
bonds (distance) P-C4' energy: -30.510
flat angles C4'-P-C4' energy: -30.586
flat angles P-C4'-P energy: -21.143
tors. eta vs tors. theta energy: -47.904
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: 7, replica: 1
=====================================
Write number: 206
Temperature: 1.200000
Total energy: -517.388500 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.388500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.065611 (E_RNA)
where:
Base-Base interactions energy: -372.872
where: short stacking energy: -148.275
Base-Backbone interact. energy: -0.412
local terms energy: -145.028865
where:
bonds (distance) C4'-P energy: -27.007
bonds (distance) P-C4' energy: -21.734
flat angles C4'-P-C4' energy: -31.751
flat angles P-C4'-P energy: -19.399
tors. eta vs tors. theta energy: -45.137
Dist. restrs. and SS energy: 0.677 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.248 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 206
Temperature: 1.250000
Total energy: -475.203824 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -475.203824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -479.007335 (E_RNA)
where:
Base-Base interactions energy: -333.375
where: short stacking energy: -127.994
Base-Backbone interact. energy: -0.986
local terms energy: -144.646568
where:
bonds (distance) C4'-P energy: -29.653
bonds (distance) P-C4' energy: -24.647
flat angles C4'-P-C4' energy: -33.893
flat angles P-C4'-P energy: -17.771
tors. eta vs tors. theta energy: -38.683
Dist. restrs. and SS energy: 3.804 (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: 10
=====================================
Write number: 206
Temperature: 1.300000
Total energy: -508.414388 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.414388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.689039 (E_RNA)
where:
Base-Base interactions energy: -363.800
where: short stacking energy: -140.860
Base-Backbone interact. energy: -0.021
local terms energy: -144.868271
where:
bonds (distance) C4'-P energy: -28.000
bonds (distance) P-C4' energy: -18.178
flat angles C4'-P-C4' energy: -29.067
flat angles P-C4'-P energy: -25.100
tors. eta vs tors. theta energy: -44.524
Dist. restrs. and SS energy: 0.275 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 206
Temperature: 1.350000
Total energy: -376.300756 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -376.300756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -386.341652 (E_RNA)
where:
Base-Base interactions energy: -277.765
where: short stacking energy: -103.852
Base-Backbone interact. energy: -0.470
local terms energy: -108.106319
where:
bonds (distance) C4'-P energy: -16.647
bonds (distance) P-C4' energy: -21.953
flat angles C4'-P-C4' energy: -23.560
flat angles P-C4'-P energy: -17.876
tors. eta vs tors. theta energy: -28.071
Dist. restrs. and SS energy: 10.041 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 207
Temperature: 0.900000
Total energy: -559.230021 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.230021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.391959 (E_RNA)
where:
Base-Base interactions energy: -402.021
where: short stacking energy: -159.069
Base-Backbone interact. energy: -0.280
local terms energy: -157.091442
where:
bonds (distance) C4'-P energy: -23.805
bonds (distance) P-C4' energy: -27.932
flat angles C4'-P-C4' energy: -29.255
flat angles P-C4'-P energy: -28.504
tors. eta vs tors. theta energy: -47.594
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: 3
=====================================
Write number: 207
Temperature: 0.950000
Total energy: -554.322834 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.322834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.533185 (E_RNA)
where:
Base-Base interactions energy: -402.357
where: short stacking energy: -161.426
Base-Backbone interact. energy: -0.008
local terms energy: -152.250531
where:
bonds (distance) C4'-P energy: -23.235
bonds (distance) P-C4' energy: -22.135
flat angles C4'-P-C4' energy: -32.213
flat angles P-C4'-P energy: -26.325
tors. eta vs tors. theta energy: -48.343
Dist. restrs. and SS energy: 0.210 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.082 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 207
Temperature: 1.000000
Total energy: -541.799918 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.799918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.195085 (E_RNA)
where:
Base-Base interactions energy: -387.756
where: short stacking energy: -152.397
Base-Backbone interact. energy: -0.001
local terms energy: -154.720956
where:
bonds (distance) C4'-P energy: -26.447
bonds (distance) P-C4' energy: -26.485
flat angles C4'-P-C4' energy: -31.271
flat angles P-C4'-P energy: -23.267
tors. eta vs tors. theta energy: -47.252
Dist. restrs. and SS energy: 0.395 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.284 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 207
Temperature: 1.050000
Total energy: -540.138976 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.138976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.369367 (E_RNA)
where:
Base-Base interactions energy: -385.350
where: short stacking energy: -147.959
Base-Backbone interact. energy: -0.002
local terms energy: -155.017304
where:
bonds (distance) C4'-P energy: -31.186
bonds (distance) P-C4' energy: -19.774
flat angles C4'-P-C4' energy: -33.237
flat angles P-C4'-P energy: -24.493
tors. eta vs tors. theta energy: -46.328
Dist. restrs. and SS energy: 0.230 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 207
Temperature: 1.100000
Total energy: -515.801478 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.801478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.279915 (E_RNA)
where:
Base-Base interactions energy: -370.259
where: short stacking energy: -143.629
Base-Backbone interact. energy: -0.019
local terms energy: -146.756769
where:
bonds (distance) C4'-P energy: -26.286
bonds (distance) P-C4' energy: -26.232
flat angles C4'-P-C4' energy: -32.129
flat angles P-C4'-P energy: -20.077
tors. eta vs tors. theta energy: -42.032
Dist. restrs. and SS energy: 0.478 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.755 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 207
Temperature: 1.150000
Total energy: -517.650172 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.650172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.120211 (E_RNA)
where:
Base-Base interactions energy: -375.736
where: short stacking energy: -144.273
Base-Backbone interact. energy: -0.129
local terms energy: -142.255275
where:
bonds (distance) C4'-P energy: -21.706
bonds (distance) P-C4' energy: -24.639
flat angles C4'-P-C4' energy: -30.876
flat angles P-C4'-P energy: -20.760
tors. eta vs tors. theta energy: -44.274
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: 7, replica: 7
=====================================
Write number: 207
Temperature: 1.200000
Total energy: -524.731043 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.731043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.958217 (E_RNA)
where:
Base-Base interactions energy: -378.537
where: short stacking energy: -145.871
Base-Backbone interact. energy: -0.034
local terms energy: -146.387538
where:
bonds (distance) C4'-P energy: -27.431
bonds (distance) P-C4' energy: -21.395
flat angles C4'-P-C4' energy: -31.573
flat angles P-C4'-P energy: -21.926
tors. eta vs tors. theta energy: -44.063
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: 10
=====================================
Write number: 207
Temperature: 1.250000
Total energy: -506.549656 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.549656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.264199 (E_RNA)
where:
Base-Base interactions energy: -357.873
where: short stacking energy: -140.180
Base-Backbone interact. energy: -0.001
local terms energy: -149.389576
where:
bonds (distance) C4'-P energy: -19.797
bonds (distance) P-C4' energy: -28.579
flat angles C4'-P-C4' energy: -31.896
flat angles P-C4'-P energy: -22.868
tors. eta vs tors. theta energy: -46.250
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: 5
=====================================
Write number: 207
Temperature: 1.300000
Total energy: -454.828548 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -454.828548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -456.381963 (E_RNA)
where:
Base-Base interactions energy: -323.404
where: short stacking energy: -119.015
Base-Backbone interact. energy: -0.266
local terms energy: -132.711982
where:
bonds (distance) C4'-P energy: -24.399
bonds (distance) P-C4' energy: -25.042
flat angles C4'-P-C4' energy: -27.158
flat angles P-C4'-P energy: -20.538
tors. eta vs tors. theta energy: -35.575
Dist. restrs. and SS energy: 1.553 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 207
Temperature: 1.350000
Total energy: -401.277569 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -401.277569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -408.083938 (E_RNA)
where:
Base-Base interactions energy: -282.252
where: short stacking energy: -105.483
Base-Backbone interact. energy: 0.986
local terms energy: -126.818100
where:
bonds (distance) C4'-P energy: -17.246
bonds (distance) P-C4' energy: -29.799
flat angles C4'-P-C4' energy: -28.403
flat angles P-C4'-P energy: -22.071
tors. eta vs tors. theta energy: -29.300
Dist. restrs. and SS energy: 6.806 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 208
Temperature: 0.900000
Total energy: -561.090438 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.090438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.406030 (E_RNA)
where:
Base-Base interactions energy: -401.266
where: short stacking energy: -154.460
Base-Backbone interact. energy: -0.007
local terms energy: -160.780851
where:
bonds (distance) C4'-P energy: -31.068
bonds (distance) P-C4' energy: -23.570
flat angles C4'-P-C4' energy: -34.813
flat angles P-C4'-P energy: -22.630
tors. eta vs tors. theta energy: -48.700
Dist. restrs. and SS energy: 0.316 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.648 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 208
Temperature: 0.950000
Total energy: -551.329523 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.329523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.367367 (E_RNA)
where:
Base-Base interactions energy: -391.205
where: short stacking energy: -149.858
Base-Backbone interact. energy: -0.000
local terms energy: -160.161922
where:
bonds (distance) C4'-P energy: -29.005
bonds (distance) P-C4' energy: -22.600
flat angles C4'-P-C4' energy: -34.476
flat angles P-C4'-P energy: -26.675
tors. eta vs tors. theta energy: -47.406
Dist. restrs. and SS energy: 0.038 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 208
Temperature: 1.000000
Total energy: -539.622649 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.622649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.763513 (E_RNA)
where:
Base-Base interactions energy: -387.359
where: short stacking energy: -152.214
Base-Backbone interact. energy: -0.583
local terms energy: -151.821668
where:
bonds (distance) C4'-P energy: -24.813
bonds (distance) P-C4' energy: -27.714
flat angles C4'-P-C4' energy: -33.586
flat angles P-C4'-P energy: -21.756
tors. eta vs tors. theta energy: -43.952
Dist. restrs. and SS energy: 0.141 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 208
Temperature: 1.050000
Total energy: -550.857223 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.857223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.995523 (E_RNA)
where:
Base-Base interactions energy: -389.727
where: short stacking energy: -153.518
Base-Backbone interact. energy: -0.297
local terms energy: -160.971330
where:
bonds (distance) C4'-P energy: -27.836
bonds (distance) P-C4' energy: -29.345
flat angles C4'-P-C4' energy: -33.530
flat angles P-C4'-P energy: -24.693
tors. eta vs tors. theta energy: -45.568
Dist. restrs. and SS energy: 0.138 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 208
Temperature: 1.100000
Total energy: -515.619350 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.619350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.145402 (E_RNA)
where:
Base-Base interactions energy: -380.737
where: short stacking energy: -141.482
Base-Backbone interact. energy: -0.008
local terms energy: -135.400257
where:
bonds (distance) C4'-P energy: -19.267
bonds (distance) P-C4' energy: -24.728
flat angles C4'-P-C4' energy: -29.461
flat angles P-C4'-P energy: -20.250
tors. eta vs tors. theta energy: -41.693
Dist. restrs. and SS energy: 0.526 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 208
Temperature: 1.150000
Total energy: -514.789039 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.789039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.934586 (E_RNA)
where:
Base-Base interactions energy: -375.390
where: short stacking energy: -141.397
Base-Backbone interact. energy: -0.084
local terms energy: -139.460388
where:
bonds (distance) C4'-P energy: -26.790
bonds (distance) P-C4' energy: -23.525
flat angles C4'-P-C4' energy: -26.884
flat angles P-C4'-P energy: -20.034
tors. eta vs tors. theta energy: -42.228
Dist. restrs. and SS energy: 0.146 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 208
Temperature: 1.200000
Total energy: -520.475526 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.475526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.518145 (E_RNA)
where:
Base-Base interactions energy: -375.566
where: short stacking energy: -139.812
Base-Backbone interact. energy: -0.314
local terms energy: -144.637446
where:
bonds (distance) C4'-P energy: -26.040
bonds (distance) P-C4' energy: -23.011
flat angles C4'-P-C4' energy: -27.487
flat angles P-C4'-P energy: -18.819
tors. eta vs tors. theta energy: -49.281
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: 8, replica: 10
=====================================
Write number: 208
Temperature: 1.250000
Total energy: -497.451124 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -497.451124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -497.884039 (E_RNA)
where:
Base-Base interactions energy: -363.228
where: short stacking energy: -137.603
Base-Backbone interact. energy: 1.321
local terms energy: -135.977752
where:
bonds (distance) C4'-P energy: -23.801
bonds (distance) P-C4' energy: -20.331
flat angles C4'-P-C4' energy: -30.035
flat angles P-C4'-P energy: -18.296
tors. eta vs tors. theta energy: -43.515
Dist. restrs. and SS energy: 0.433 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 208
Temperature: 1.300000
Total energy: -466.744968 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -466.744968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -467.653162 (E_RNA)
where:
Base-Base interactions energy: -348.582
where: short stacking energy: -133.821
Base-Backbone interact. energy: -1.081
local terms energy: -117.990249
where:
bonds (distance) C4'-P energy: -16.095
bonds (distance) P-C4' energy: -21.870
flat angles C4'-P-C4' energy: -26.032
flat angles P-C4'-P energy: -19.706
tors. eta vs tors. theta energy: -34.288
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: 10, replica: 8
=====================================
Write number: 208
Temperature: 1.350000
Total energy: -421.740556 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -421.740556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -425.512269 (E_RNA)
where:
Base-Base interactions energy: -304.094
where: short stacking energy: -111.049
Base-Backbone interact. energy: 2.903
local terms energy: -124.321292
where:
bonds (distance) C4'-P energy: -21.301
bonds (distance) P-C4' energy: -25.515
flat angles C4'-P-C4' energy: -27.492
flat angles P-C4'-P energy: -14.386
tors. eta vs tors. theta energy: -35.628
Dist. restrs. and SS energy: 3.772 (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: 3
=====================================
Write number: 209
Temperature: 0.900000
Total energy: -560.196624 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.196624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.607373 (E_RNA)
where:
Base-Base interactions energy: -397.898
where: short stacking energy: -154.465
Base-Backbone interact. energy: -0.175
local terms energy: -162.534630
where:
bonds (distance) C4'-P energy: -26.670
bonds (distance) P-C4' energy: -27.876
flat angles C4'-P-C4' energy: -32.205
flat angles P-C4'-P energy: -25.911
tors. eta vs tors. theta energy: -49.872
Dist. restrs. and SS energy: 0.411 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 209
Temperature: 0.950000
Total energy: -542.022147 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.022147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.451602 (E_RNA)
where:
Base-Base interactions energy: -385.888
where: short stacking energy: -145.846
Base-Backbone interact. energy: -0.014
local terms energy: -156.549680
where:
bonds (distance) C4'-P energy: -25.842
bonds (distance) P-C4' energy: -30.638
flat angles C4'-P-C4' energy: -27.041
flat angles P-C4'-P energy: -26.048
tors. eta vs tors. theta energy: -46.980
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: 4
=====================================
Write number: 209
Temperature: 1.000000
Total energy: -548.656912 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.656912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.734725 (E_RNA)
where:
Base-Base interactions energy: -388.681
where: short stacking energy: -154.538
Base-Backbone interact. energy: -0.001
local terms energy: -160.052386
where:
bonds (distance) C4'-P energy: -31.240
bonds (distance) P-C4' energy: -26.018
flat angles C4'-P-C4' energy: -33.552
flat angles P-C4'-P energy: -22.440
tors. eta vs tors. theta energy: -46.803
Dist. restrs. and SS energy: 0.078 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 209
Temperature: 1.050000
Total energy: -550.139889 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.139889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.258293 (E_RNA)
where:
Base-Base interactions energy: -391.095
where: short stacking energy: -157.364
Base-Backbone interact. energy: -0.168
local terms energy: -158.995480
where:
bonds (distance) C4'-P energy: -22.381
bonds (distance) P-C4' energy: -26.184
flat angles C4'-P-C4' energy: -34.753
flat angles P-C4'-P energy: -24.315
tors. eta vs tors. theta energy: -51.363
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: 5, replica: 9
=====================================
Write number: 209
Temperature: 1.100000
Total energy: -524.692397 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.692397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.028440 (E_RNA)
where:
Base-Base interactions energy: -381.116
where: short stacking energy: -145.583
Base-Backbone interact. energy: -0.214
local terms energy: -143.698041
where:
bonds (distance) C4'-P energy: -21.470
bonds (distance) P-C4' energy: -27.972
flat angles C4'-P-C4' energy: -27.882
flat angles P-C4'-P energy: -23.647
tors. eta vs tors. theta energy: -42.726
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: 7
=====================================
Write number: 209
Temperature: 1.150000
Total energy: -530.204441 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.204441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.484073 (E_RNA)
where:
Base-Base interactions energy: -377.527
where: short stacking energy: -145.310
Base-Backbone interact. energy: -0.008
local terms energy: -152.949041
where:
bonds (distance) C4'-P energy: -25.000
bonds (distance) P-C4' energy: -29.853
flat angles C4'-P-C4' energy: -31.490
flat angles P-C4'-P energy: -19.239
tors. eta vs tors. theta energy: -47.367
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: 1
=====================================
Write number: 209
Temperature: 1.200000
Total energy: -519.474863 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.474863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.693313 (E_RNA)
where:
Base-Base interactions energy: -379.369
where: short stacking energy: -147.755
Base-Backbone interact. energy: -0.015
local terms energy: -140.309870
where:
bonds (distance) C4'-P energy: -20.048
bonds (distance) P-C4' energy: -24.890
flat angles C4'-P-C4' energy: -26.972
flat angles P-C4'-P energy: -23.876
tors. eta vs tors. theta energy: -44.524
Dist. restrs. and SS energy: 0.218 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 209
Temperature: 1.250000
Total energy: -454.848104 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -454.848104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -456.233919 (E_RNA)
where:
Base-Base interactions energy: -335.904
where: short stacking energy: -124.365
Base-Backbone interact. energy: -0.558
local terms energy: -119.771886
where:
bonds (distance) C4'-P energy: -11.456
bonds (distance) P-C4' energy: -25.115
flat angles C4'-P-C4' energy: -29.367
flat angles P-C4'-P energy: -18.529
tors. eta vs tors. theta energy: -35.305
Dist. restrs. and SS energy: 1.386 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 209
Temperature: 1.300000
Total energy: -497.919158 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -497.919158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -498.559626 (E_RNA)
where:
Base-Base interactions energy: -361.906
where: short stacking energy: -141.247
Base-Backbone interact. energy: -0.021
local terms energy: -136.631918
where:
bonds (distance) C4'-P energy: -26.901
bonds (distance) P-C4' energy: -25.385
flat angles C4'-P-C4' energy: -27.035
flat angles P-C4'-P energy: -16.024
tors. eta vs tors. theta energy: -41.287
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: 8
=====================================
Write number: 209
Temperature: 1.350000
Total energy: -433.573900 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -433.573900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -438.495833 (E_RNA)
where:
Base-Base interactions energy: -309.258
where: short stacking energy: -118.368
Base-Backbone interact. energy: -0.350
local terms energy: -128.888510
where:
bonds (distance) C4'-P energy: -22.156
bonds (distance) P-C4' energy: -24.716
flat angles C4'-P-C4' energy: -27.716
flat angles P-C4'-P energy: -16.036
tors. eta vs tors. theta energy: -38.265
Dist. restrs. and SS energy: 4.922 (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: 210
Temperature: 0.900000
Total energy: -546.891247 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.891247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.087097 (E_RNA)
where:
Base-Base interactions energy: -390.298
where: short stacking energy: -146.913
Base-Backbone interact. energy: -0.020
local terms energy: -156.769936
where:
bonds (distance) C4'-P energy: -26.189
bonds (distance) P-C4' energy: -25.847
flat angles C4'-P-C4' energy: -32.862
flat angles P-C4'-P energy: -24.606
tors. eta vs tors. theta energy: -47.266
Dist. restrs. and SS energy: 0.196 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 210
Temperature: 0.950000
Total energy: -556.539900 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.539900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.997825 (E_RNA)
where:
Base-Base interactions energy: -397.851
where: short stacking energy: -159.519
Base-Backbone interact. energy: -0.008
local terms energy: -159.139272
where:
bonds (distance) C4'-P energy: -19.231
bonds (distance) P-C4' energy: -32.400
flat angles C4'-P-C4' energy: -33.565
flat angles P-C4'-P energy: -23.509
tors. eta vs tors. theta energy: -50.434
Dist. restrs. and SS energy: 0.458 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 210
Temperature: 1.000000
Total energy: -560.069674 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.069674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.294978 (E_RNA)
where:
Base-Base interactions energy: -394.543
where: short stacking energy: -155.540
Base-Backbone interact. energy: -0.000
local terms energy: -165.751509
where:
bonds (distance) C4'-P energy: -26.679
bonds (distance) P-C4' energy: -26.620
flat angles C4'-P-C4' energy: -34.446
flat angles P-C4'-P energy: -26.830
tors. eta vs tors. theta energy: -51.176
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: 4
=====================================
Write number: 210
Temperature: 1.050000
Total energy: -556.102267 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.102267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.320093 (E_RNA)
where:
Base-Base interactions energy: -401.351
where: short stacking energy: -164.447
Base-Backbone interact. energy: -0.031
local terms energy: -156.150425
where:
bonds (distance) C4'-P energy: -24.307
bonds (distance) P-C4' energy: -26.881
flat angles C4'-P-C4' energy: -33.981
flat angles P-C4'-P energy: -21.281
tors. eta vs tors. theta energy: -49.700
Dist. restrs. and SS energy: 0.218 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.212 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 210
Temperature: 1.100000
Total energy: -530.982515 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.982515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.315405 (E_RNA)
where:
Base-Base interactions energy: -371.471
where: short stacking energy: -145.859
Base-Backbone interact. energy: -0.003
local terms energy: -159.841312
where:
bonds (distance) C4'-P energy: -29.077
bonds (distance) P-C4' energy: -30.427
flat angles C4'-P-C4' energy: -28.756
flat angles P-C4'-P energy: -26.151
tors. eta vs tors. theta energy: -45.431
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: 210
Temperature: 1.150000
Total energy: -532.243097 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.243097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.605041 (E_RNA)
where:
Base-Base interactions energy: -375.989
where: short stacking energy: -148.891
Base-Backbone interact. energy: -0.046
local terms energy: -156.570513
where:
bonds (distance) C4'-P energy: -24.922
bonds (distance) P-C4' energy: -24.954
flat angles C4'-P-C4' energy: -32.787
flat angles P-C4'-P energy: -26.729
tors. eta vs tors. theta energy: -47.180
Dist. restrs. and SS energy: 0.362 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 210
Temperature: 1.200000
Total energy: -461.275872 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -461.275872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -463.974765 (E_RNA)
where:
Base-Base interactions energy: -332.463
where: short stacking energy: -126.073
Base-Backbone interact. energy: -0.338
local terms energy: -131.173836
where:
bonds (distance) C4'-P energy: -25.893
bonds (distance) P-C4' energy: -19.903
flat angles C4'-P-C4' energy: -29.567
flat angles P-C4'-P energy: -22.575
tors. eta vs tors. theta energy: -33.236
Dist. restrs. and SS energy: 2.699 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 210
Temperature: 1.250000
Total energy: -498.908399 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -498.908399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.414283 (E_RNA)
where:
Base-Base interactions energy: -371.682
where: short stacking energy: -147.821
Base-Backbone interact. energy: -0.036
local terms energy: -127.695960
where:
bonds (distance) C4'-P energy: -12.843
bonds (distance) P-C4' energy: -26.360
flat angles C4'-P-C4' energy: -28.778
flat angles P-C4'-P energy: -15.059
tors. eta vs tors. theta energy: -44.656
Dist. restrs. and SS energy: 0.506 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 210
Temperature: 1.300000
Total energy: -480.098514 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -480.098514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -480.576262 (E_RNA)
where:
Base-Base interactions energy: -356.259
where: short stacking energy: -138.545
Base-Backbone interact. energy: -0.475
local terms energy: -123.842071
where:
bonds (distance) C4'-P energy: -24.760
bonds (distance) P-C4' energy: -19.940
flat angles C4'-P-C4' energy: -28.024
flat angles P-C4'-P energy: -10.300
tors. eta vs tors. theta energy: -40.818
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: 8
=====================================
Write number: 210
Temperature: 1.350000
Total energy: -414.797322 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -414.797322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -418.179709 (E_RNA)
where:
Base-Base interactions energy: -291.248
where: short stacking energy: -115.193
Base-Backbone interact. energy: -0.131
local terms energy: -126.800769
where:
bonds (distance) C4'-P energy: -25.253
bonds (distance) P-C4' energy: -23.364
flat angles C4'-P-C4' energy: -27.566
flat angles P-C4'-P energy: -16.905
tors. eta vs tors. theta energy: -33.713
Dist. restrs. and SS energy: 3.382 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 211
Temperature: 0.900000
Total energy: -553.406882 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.406882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.544406 (E_RNA)
where:
Base-Base interactions energy: -387.948
where: short stacking energy: -151.719
Base-Backbone interact. energy: -0.008
local terms energy: -165.588154
where:
bonds (distance) C4'-P energy: -26.766
bonds (distance) P-C4' energy: -36.561
flat angles C4'-P-C4' energy: -30.344
flat angles P-C4'-P energy: -23.605
tors. eta vs tors. theta energy: -48.313
Dist. restrs. and SS energy: 0.138 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 211
Temperature: 0.950000
Total energy: -555.797726 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.797726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.207850 (E_RNA)
where:
Base-Base interactions energy: -391.308
where: short stacking energy: -157.686
Base-Backbone interact. energy: -0.241
local terms energy: -164.659111
where:
bonds (distance) C4'-P energy: -30.151
bonds (distance) P-C4' energy: -29.749
flat angles C4'-P-C4' energy: -32.899
flat angles P-C4'-P energy: -22.112
tors. eta vs tors. theta energy: -49.749
Dist. restrs. and SS energy: 0.410 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 211
Temperature: 1.000000
Total energy: -539.996225 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.996225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.220498 (E_RNA)
where:
Base-Base interactions energy: -381.295
where: short stacking energy: -150.808
Base-Backbone interact. energy: -0.015
local terms energy: -158.910538
where:
bonds (distance) C4'-P energy: -31.228
bonds (distance) P-C4' energy: -31.027
flat angles C4'-P-C4' energy: -28.726
flat angles P-C4'-P energy: -20.234
tors. eta vs tors. theta energy: -47.695
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: 7
=====================================
Write number: 211
Temperature: 1.050000
Total energy: -537.072981 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.072981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.273722 (E_RNA)
where:
Base-Base interactions energy: -382.894
where: short stacking energy: -151.287
Base-Backbone interact. energy: -0.008
local terms energy: -154.372332
where:
bonds (distance) C4'-P energy: -22.504
bonds (distance) P-C4' energy: -27.235
flat angles C4'-P-C4' energy: -30.844
flat angles P-C4'-P energy: -27.117
tors. eta vs tors. theta energy: -46.672
Dist. restrs. and SS energy: 0.201 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 211
Temperature: 1.100000
Total energy: -538.199128 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.199128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.420347 (E_RNA)
where:
Base-Base interactions energy: -378.276
where: short stacking energy: -148.756
Base-Backbone interact. energy: -0.608
local terms energy: -159.536381
where:
bonds (distance) C4'-P energy: -25.969
bonds (distance) P-C4' energy: -27.564
flat angles C4'-P-C4' energy: -33.239
flat angles P-C4'-P energy: -22.145
tors. eta vs tors. theta energy: -50.619
Dist. restrs. and SS energy: 0.221 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 211
Temperature: 1.150000
Total energy: -516.013023 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.013023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.260879 (E_RNA)
where:
Base-Base interactions energy: -370.817
where: short stacking energy: -140.912
Base-Backbone interact. energy: -0.460
local terms energy: -145.545281
where:
bonds (distance) C4'-P energy: -21.967
bonds (distance) P-C4' energy: -30.438
flat angles C4'-P-C4' energy: -27.810
flat angles P-C4'-P energy: -20.237
tors. eta vs tors. theta energy: -45.093
Dist. restrs. and SS energy: 0.248 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.562 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 211
Temperature: 1.200000
Total energy: -452.889120 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -452.889120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -453.282277 (E_RNA)
where:
Base-Base interactions energy: -324.521
where: short stacking energy: -115.445
Base-Backbone interact. energy: 1.569
local terms energy: -130.330860
where:
bonds (distance) C4'-P energy: -20.708
bonds (distance) P-C4' energy: -31.148
flat angles C4'-P-C4' energy: -28.004
flat angles P-C4'-P energy: -17.972
tors. eta vs tors. theta energy: -32.499
Dist. restrs. and SS energy: 0.393 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 211
Temperature: 1.250000
Total energy: -498.082992 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -498.082992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -498.467835 (E_RNA)
where:
Base-Base interactions energy: -355.871
where: short stacking energy: -134.421
Base-Backbone interact. energy: -0.119
local terms energy: -142.478125
where:
bonds (distance) C4'-P energy: -20.961
bonds (distance) P-C4' energy: -25.926
flat angles C4'-P-C4' energy: -29.684
flat angles P-C4'-P energy: -22.650
tors. eta vs tors. theta energy: -43.257
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: 9, replica: 1
=====================================
Write number: 211
Temperature: 1.300000
Total energy: -496.859794 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -496.859794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -497.032402 (E_RNA)
where:
Base-Base interactions energy: -363.450
where: short stacking energy: -137.921
Base-Backbone interact. energy: -0.020
local terms energy: -133.561755
where:
bonds (distance) C4'-P energy: -21.671
bonds (distance) P-C4' energy: -18.036
flat angles C4'-P-C4' energy: -27.161
flat angles P-C4'-P energy: -18.922
tors. eta vs tors. theta energy: -47.771
Dist. restrs. and SS energy: 0.173 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 211
Temperature: 1.350000
Total energy: -429.266932 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -429.266932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -430.785795 (E_RNA)
where:
Base-Base interactions energy: -303.020
where: short stacking energy: -111.105
Base-Backbone interact. energy: -0.058
local terms energy: -127.708108
where:
bonds (distance) C4'-P energy: -25.207
bonds (distance) P-C4' energy: -22.245
flat angles C4'-P-C4' energy: -24.727
flat angles P-C4'-P energy: -21.840
tors. eta vs tors. theta energy: -33.689
Dist. restrs. and SS energy: 1.519 (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: 212
Temperature: 0.900000
Total energy: -562.587014 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.587014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.823529 (E_RNA)
where:
Base-Base interactions energy: -397.581
where: short stacking energy: -156.130
Base-Backbone interact. energy: -0.009
local terms energy: -165.233896
where:
bonds (distance) C4'-P energy: -24.619
bonds (distance) P-C4' energy: -33.070
flat angles C4'-P-C4' energy: -33.667
flat angles P-C4'-P energy: -26.534
tors. eta vs tors. theta energy: -47.343
Dist. restrs. and SS energy: 0.237 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 212
Temperature: 0.950000
Total energy: -543.717152 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.717152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.115576 (E_RNA)
where:
Base-Base interactions energy: -387.222
where: short stacking energy: -156.629
Base-Backbone interact. energy: -0.404
local terms energy: -156.489233
where:
bonds (distance) C4'-P energy: -25.751
bonds (distance) P-C4' energy: -31.683
flat angles C4'-P-C4' energy: -28.979
flat angles P-C4'-P energy: -21.847
tors. eta vs tors. theta energy: -48.229
Dist. restrs. and SS energy: 0.398 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 212
Temperature: 1.000000
Total energy: -543.762041 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.762041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.814149 (E_RNA)
where:
Base-Base interactions energy: -391.202
where: short stacking energy: -158.777
Base-Backbone interact. energy: -0.246
local terms energy: -152.365990
where:
bonds (distance) C4'-P energy: -19.064
bonds (distance) P-C4' energy: -30.201
flat angles C4'-P-C4' energy: -31.031
flat angles P-C4'-P energy: -24.078
tors. eta vs tors. theta energy: -47.991
Dist. restrs. and SS energy: 0.052 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 212
Temperature: 1.050000
Total energy: -540.590391 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.590391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.715935 (E_RNA)
where:
Base-Base interactions energy: -382.873
where: short stacking energy: -152.754
Base-Backbone interact. energy: -0.003
local terms energy: -157.839925
where:
bonds (distance) C4'-P energy: -24.487
bonds (distance) P-C4' energy: -29.121
flat angles C4'-P-C4' energy: -33.211
flat angles P-C4'-P energy: -22.003
tors. eta vs tors. theta energy: -49.018
Dist. restrs. and SS energy: 0.126 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 212
Temperature: 1.100000
Total energy: -533.030039 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.030039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.219905 (E_RNA)
where:
Base-Base interactions energy: -385.982
where: short stacking energy: -150.138
Base-Backbone interact. energy: -0.000
local terms energy: -147.237720
where:
bonds (distance) C4'-P energy: -18.301
bonds (distance) P-C4' energy: -24.160
flat angles C4'-P-C4' energy: -31.382
flat angles P-C4'-P energy: -23.832
tors. eta vs tors. theta energy: -49.563
Dist. restrs. and SS energy: 0.190 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 212
Temperature: 1.150000
Total energy: -514.879401 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.879401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.539108 (E_RNA)
where:
Base-Base interactions energy: -365.475
where: short stacking energy: -145.091
Base-Backbone interact. energy: -0.987
local terms energy: -150.433721
where:
bonds (distance) C4'-P energy: -27.372
bonds (distance) P-C4' energy: -25.380
flat angles C4'-P-C4' energy: -30.920
flat angles P-C4'-P energy: -21.661
tors. eta vs tors. theta energy: -45.101
Dist. restrs. and SS energy: 0.660 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.356 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 212
Temperature: 1.200000
Total energy: -513.350537 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.350537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.462083 (E_RNA)
where:
Base-Base interactions energy: -369.174
where: short stacking energy: -142.591
Base-Backbone interact. energy: -0.004
local terms energy: -144.283864
where:
bonds (distance) C4'-P energy: -22.097
bonds (distance) P-C4' energy: -28.537
flat angles C4'-P-C4' energy: -30.117
flat angles P-C4'-P energy: -20.777
tors. eta vs tors. theta energy: -42.755
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: 5
=====================================
Write number: 212
Temperature: 1.250000
Total energy: -444.535152 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -444.535152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -445.611667 (E_RNA)
where:
Base-Base interactions energy: -316.103
where: short stacking energy: -115.631
Base-Backbone interact. energy: 1.180
local terms energy: -130.688665
where:
bonds (distance) C4'-P energy: -24.019
bonds (distance) P-C4' energy: -29.575
flat angles C4'-P-C4' energy: -23.037
flat angles P-C4'-P energy: -17.816
tors. eta vs tors. theta energy: -36.242
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: 212
Temperature: 1.300000
Total energy: -494.849627 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -494.849627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -495.360024 (E_RNA)
where:
Base-Base interactions energy: -366.931
where: short stacking energy: -144.343
Base-Backbone interact. energy: -0.003
local terms energy: -128.425757
where:
bonds (distance) C4'-P energy: -17.038
bonds (distance) P-C4' energy: -20.100
flat angles C4'-P-C4' energy: -26.737
flat angles P-C4'-P energy: -21.680
tors. eta vs tors. theta energy: -42.871
Dist. restrs. and SS energy: 0.510 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 212
Temperature: 1.350000
Total energy: -409.747027 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -409.747027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -415.552609 (E_RNA)
where:
Base-Base interactions energy: -299.420
where: short stacking energy: -112.184
Base-Backbone interact. energy: -0.309
local terms energy: -115.823881
where:
bonds (distance) C4'-P energy: -21.206
bonds (distance) P-C4' energy: -22.056
flat angles C4'-P-C4' energy: -25.640
flat angles P-C4'-P energy: -16.839
tors. eta vs tors. theta energy: -30.084
Dist. restrs. and SS energy: 5.806 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 213
Temperature: 0.900000
Total energy: -563.344525 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.344525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.449606 (E_RNA)
where:
Base-Base interactions energy: -398.946
where: short stacking energy: -159.738
Base-Backbone interact. energy: -0.041
local terms energy: -164.462257
where:
bonds (distance) C4'-P energy: -28.173
bonds (distance) P-C4' energy: -28.781
flat angles C4'-P-C4' energy: -34.548
flat angles P-C4'-P energy: -25.998
tors. eta vs tors. theta energy: -46.962
Dist. restrs. and SS energy: 0.105 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 213
Temperature: 0.950000
Total energy: -550.693998 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.693998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.886156 (E_RNA)
where:
Base-Base interactions energy: -394.176
where: short stacking energy: -156.533
Base-Backbone interact. energy: -0.003
local terms energy: -156.707099
where:
bonds (distance) C4'-P energy: -25.631
bonds (distance) P-C4' energy: -28.024
flat angles C4'-P-C4' energy: -30.279
flat angles P-C4'-P energy: -25.539
tors. eta vs tors. theta energy: -47.234
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: 2
=====================================
Write number: 213
Temperature: 1.000000
Total energy: -542.681977 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.681977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.890941 (E_RNA)
where:
Base-Base interactions energy: -388.310
where: short stacking energy: -152.512
Base-Backbone interact. energy: -0.020
local terms energy: -154.560926
where:
bonds (distance) C4'-P energy: -24.040
bonds (distance) P-C4' energy: -27.511
flat angles C4'-P-C4' energy: -32.975
flat angles P-C4'-P energy: -21.200
tors. eta vs tors. theta energy: -48.835
Dist. restrs. and SS energy: 0.209 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 213
Temperature: 1.050000
Total energy: -540.922005 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.922005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.253825 (E_RNA)
where:
Base-Base interactions energy: -380.669
where: short stacking energy: -149.885
Base-Backbone interact. energy: -0.257
local terms energy: -160.328475
where:
bonds (distance) C4'-P energy: -29.875
bonds (distance) P-C4' energy: -28.456
flat angles C4'-P-C4' energy: -30.723
flat angles P-C4'-P energy: -20.802
tors. eta vs tors. theta energy: -50.473
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: 3
=====================================
Write number: 213
Temperature: 1.100000
Total energy: -536.823310 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.823310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.027492 (E_RNA)
where:
Base-Base interactions energy: -387.205
where: short stacking energy: -156.743
Base-Backbone interact. energy: -0.001
local terms energy: -149.821312
where:
bonds (distance) C4'-P energy: -22.678
bonds (distance) P-C4' energy: -24.711
flat angles C4'-P-C4' energy: -31.461
flat angles P-C4'-P energy: -21.996
tors. eta vs tors. theta energy: -48.976
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: 9
=====================================
Write number: 213
Temperature: 1.150000
Total energy: -513.540679 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.540679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.592308 (E_RNA)
where:
Base-Base interactions energy: -372.579
where: short stacking energy: -144.269
Base-Backbone interact. energy: -0.010
local terms energy: -142.002840
where:
bonds (distance) C4'-P energy: -21.139
bonds (distance) P-C4' energy: -27.847
flat angles C4'-P-C4' energy: -28.518
flat angles P-C4'-P energy: -18.741
tors. eta vs tors. theta energy: -45.758
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: 7, replica: 10
=====================================
Write number: 213
Temperature: 1.200000
Total energy: -507.844519 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.844519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.174976 (E_RNA)
where:
Base-Base interactions energy: -378.312
where: short stacking energy: -144.779
Base-Backbone interact. energy: -0.170
local terms energy: -129.692907
where:
bonds (distance) C4'-P energy: -15.337
bonds (distance) P-C4' energy: -31.753
flat angles C4'-P-C4' energy: -24.755
flat angles P-C4'-P energy: -15.763
tors. eta vs tors. theta energy: -42.084
Dist. restrs. and SS energy: 0.330 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 213
Temperature: 1.250000
Total energy: -514.478329 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.478329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.595444 (E_RNA)
where:
Base-Base interactions energy: -360.239
where: short stacking energy: -134.406
Base-Backbone interact. energy: -0.004
local terms energy: -154.352297
where:
bonds (distance) C4'-P energy: -27.184
bonds (distance) P-C4' energy: -29.336
flat angles C4'-P-C4' energy: -29.691
flat angles P-C4'-P energy: -26.028
tors. eta vs tors. theta energy: -42.115
Dist. restrs. and SS energy: 0.117 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 213
Temperature: 1.300000
Total energy: -439.847288 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -439.847288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -442.484841 (E_RNA)
where:
Base-Base interactions energy: -317.086
where: short stacking energy: -116.082
Base-Backbone interact. energy: -0.856
local terms energy: -124.542525
where:
bonds (distance) C4'-P energy: -24.456
bonds (distance) P-C4' energy: -24.080
flat angles C4'-P-C4' energy: -24.394
flat angles P-C4'-P energy: -21.928
tors. eta vs tors. theta energy: -29.684
Dist. restrs. and SS energy: 2.638 (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: 8
=====================================
Write number: 213
Temperature: 1.350000
Total energy: -408.489852 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -408.489852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -411.746980 (E_RNA)
where:
Base-Base interactions energy: -296.717
where: short stacking energy: -116.926
Base-Backbone interact. energy: 3.234
local terms energy: -118.264815
where:
bonds (distance) C4'-P energy: -23.682
bonds (distance) P-C4' energy: -24.074
flat angles C4'-P-C4' energy: -22.694
flat angles P-C4'-P energy: -17.356
tors. eta vs tors. theta energy: -30.459
Dist. restrs. and SS energy: 3.257 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 214
Temperature: 0.900000
Total energy: -562.026058 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.026058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.163409 (E_RNA)
where:
Base-Base interactions energy: -401.466
where: short stacking energy: -157.262
Base-Backbone interact. energy: -0.042
local terms energy: -160.655220
where:
bonds (distance) C4'-P energy: -27.051
bonds (distance) P-C4' energy: -29.859
flat angles C4'-P-C4' energy: -27.875
flat angles P-C4'-P energy: -27.529
tors. eta vs tors. theta energy: -48.340
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: 2, replica: 7
=====================================
Write number: 214
Temperature: 0.950000
Total energy: -555.175904 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.175904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.530166 (E_RNA)
where:
Base-Base interactions energy: -391.223
where: short stacking energy: -158.234
Base-Backbone interact. energy: -0.357
local terms energy: -163.950506
where:
bonds (distance) C4'-P energy: -27.071
bonds (distance) P-C4' energy: -28.880
flat angles C4'-P-C4' energy: -31.984
flat angles P-C4'-P energy: -25.364
tors. eta vs tors. theta energy: -50.652
Dist. restrs. and SS energy: 0.354 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 214
Temperature: 1.000000
Total energy: -547.977652 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.977652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.182045 (E_RNA)
where:
Base-Base interactions energy: -391.095
where: short stacking energy: -153.722
Base-Backbone interact. energy: -0.002
local terms energy: -157.085341
where:
bonds (distance) C4'-P energy: -30.061
bonds (distance) P-C4' energy: -28.038
flat angles C4'-P-C4' energy: -26.423
flat angles P-C4'-P energy: -24.492
tors. eta vs tors. theta energy: -48.071
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: 4, replica: 2
=====================================
Write number: 214
Temperature: 1.050000
Total energy: -528.454725 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.454725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.100723 (E_RNA)
where:
Base-Base interactions energy: -379.744
where: short stacking energy: -145.800
Base-Backbone interact. energy: -0.020
local terms energy: -149.824450
where:
bonds (distance) C4'-P energy: -27.364
bonds (distance) P-C4' energy: -30.130
flat angles C4'-P-C4' energy: -27.135
flat angles P-C4'-P energy: -23.318
tors. eta vs tors. theta energy: -41.878
Dist. restrs. and SS energy: 0.646 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.487 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 214
Temperature: 1.100000
Total energy: -539.032124 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.032124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.129309 (E_RNA)
where:
Base-Base interactions energy: -379.627
where: short stacking energy: -146.629
Base-Backbone interact. energy: -0.044
local terms energy: -159.722102
where:
bonds (distance) C4'-P energy: -23.245
bonds (distance) P-C4' energy: -31.699
flat angles C4'-P-C4' energy: -30.256
flat angles P-C4'-P energy: -28.570
tors. eta vs tors. theta energy: -45.952
Dist. restrs. and SS energy: 0.097 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.264 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 214
Temperature: 1.150000
Total energy: -540.270310 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.270310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.718588 (E_RNA)
where:
Base-Base interactions energy: -382.188
where: short stacking energy: -149.778
Base-Backbone interact. energy: -0.007
local terms energy: -158.524106
where:
bonds (distance) C4'-P energy: -22.900
bonds (distance) P-C4' energy: -28.036
flat angles C4'-P-C4' energy: -31.661
flat angles P-C4'-P energy: -26.184
tors. eta vs tors. theta energy: -49.743
Dist. restrs. and SS energy: 0.448 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 214
Temperature: 1.200000
Total energy: -507.472518 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.472518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.376529 (E_RNA)
where:
Base-Base interactions energy: -361.547
where: short stacking energy: -144.338
Base-Backbone interact. energy: -0.434
local terms energy: -146.395676
where:
bonds (distance) C4'-P energy: -17.954
bonds (distance) P-C4' energy: -28.060
flat angles C4'-P-C4' energy: -29.751
flat angles P-C4'-P energy: -24.491
tors. eta vs tors. theta energy: -46.140
Dist. restrs. and SS energy: 0.904 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 214
Temperature: 1.250000
Total energy: -511.613902 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.613902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.110847 (E_RNA)
where:
Base-Base interactions energy: -357.082
where: short stacking energy: -142.973
Base-Backbone interact. energy: -0.006
local terms energy: -155.022407
where:
bonds (distance) C4'-P energy: -31.388
bonds (distance) P-C4' energy: -28.707
flat angles C4'-P-C4' energy: -29.960
flat angles P-C4'-P energy: -19.719
tors. eta vs tors. theta energy: -45.249
Dist. restrs. and SS energy: 0.497 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 214
Temperature: 1.300000
Total energy: -419.716218 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -419.716218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -422.953134 (E_RNA)
where:
Base-Base interactions energy: -310.776
where: short stacking energy: -112.128
Base-Backbone interact. energy: 2.589
local terms energy: -114.766264
where:
bonds (distance) C4'-P energy: -25.668
bonds (distance) P-C4' energy: -24.303
flat angles C4'-P-C4' energy: -20.784
flat angles P-C4'-P energy: -13.804
tors. eta vs tors. theta energy: -30.208
Dist. restrs. and SS energy: 3.237 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 214
Temperature: 1.350000
Total energy: -404.240862 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -404.240862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -410.730912 (E_RNA)
where:
Base-Base interactions energy: -298.685
where: short stacking energy: -118.985
Base-Backbone interact. energy: 0.658
local terms energy: -112.703375
where:
bonds (distance) C4'-P energy: -22.357
bonds (distance) P-C4' energy: -14.934
flat angles C4'-P-C4' energy: -23.793
flat angles P-C4'-P energy: -16.448
tors. eta vs tors. theta energy: -35.172
Dist. restrs. and SS energy: 6.490 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 215
Temperature: 0.900000
Total energy: -558.440100 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.440100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.535210 (E_RNA)
where:
Base-Base interactions energy: -395.451
where: short stacking energy: -151.891
Base-Backbone interact. energy: -0.190
local terms energy: -162.893959
where:
bonds (distance) C4'-P energy: -27.803
bonds (distance) P-C4' energy: -31.182
flat angles C4'-P-C4' energy: -34.573
flat angles P-C4'-P energy: -22.090
tors. eta vs tors. theta energy: -47.247
Dist. restrs. and SS energy: 0.095 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 215
Temperature: 0.950000
Total energy: -558.770541 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.770541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.268367 (E_RNA)
where:
Base-Base interactions energy: -395.954
where: short stacking energy: -160.182
Base-Backbone interact. energy: -0.011
local terms energy: -163.303490
where:
bonds (distance) C4'-P energy: -28.822
bonds (distance) P-C4' energy: -24.833
flat angles C4'-P-C4' energy: -33.078
flat angles P-C4'-P energy: -25.400
tors. eta vs tors. theta energy: -51.171
Dist. restrs. and SS energy: 0.498 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 215
Temperature: 1.000000
Total energy: -541.082181 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.082181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.207219 (E_RNA)
where:
Base-Base interactions energy: -378.883
where: short stacking energy: -147.182
Base-Backbone interact. energy: -0.005
local terms energy: -162.319426
where:
bonds (distance) C4'-P energy: -25.498
bonds (distance) P-C4' energy: -32.183
flat angles C4'-P-C4' energy: -33.647
flat angles P-C4'-P energy: -24.149
tors. eta vs tors. theta energy: -46.844
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: 4, replica: 9
=====================================
Write number: 215
Temperature: 1.050000
Total energy: -537.657392 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.657392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.201246 (E_RNA)
where:
Base-Base interactions energy: -384.884
where: short stacking energy: -159.972
Base-Backbone interact. energy: -0.543
local terms energy: -152.773533
where:
bonds (distance) C4'-P energy: -27.697
bonds (distance) P-C4' energy: -27.855
flat angles C4'-P-C4' energy: -29.889
flat angles P-C4'-P energy: -19.541
tors. eta vs tors. theta energy: -47.792
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: 2
=====================================
Write number: 215
Temperature: 1.100000
Total energy: -522.147610 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.147610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.869167 (E_RNA)
where:
Base-Base interactions energy: -373.596
where: short stacking energy: -140.662
Base-Backbone interact. energy: 1.917
local terms energy: -151.189446
where:
bonds (distance) C4'-P energy: -24.258
bonds (distance) P-C4' energy: -30.284
flat angles C4'-P-C4' energy: -28.080
flat angles P-C4'-P energy: -22.566
tors. eta vs tors. theta energy: -46.002
Dist. restrs. and SS energy: 0.722 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 215
Temperature: 1.150000
Total energy: -531.265818 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.265818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.354695 (E_RNA)
where:
Base-Base interactions energy: -376.781
where: short stacking energy: -144.535
Base-Backbone interact. energy: -0.129
local terms energy: -154.444218
where:
bonds (distance) C4'-P energy: -26.590
bonds (distance) P-C4' energy: -28.785
flat angles C4'-P-C4' energy: -29.001
flat angles P-C4'-P energy: -22.665
tors. eta vs tors. theta energy: -47.404
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: 10
=====================================
Write number: 215
Temperature: 1.200000
Total energy: -519.755056 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.755056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.810399 (E_RNA)
where:
Base-Base interactions energy: -376.949
where: short stacking energy: -152.329
Base-Backbone interact. energy: -0.003
local terms energy: -142.858210
where:
bonds (distance) C4'-P energy: -24.214
bonds (distance) P-C4' energy: -24.710
flat angles C4'-P-C4' energy: -27.495
flat angles P-C4'-P energy: -18.378
tors. eta vs tors. theta energy: -48.061
Dist. restrs. and SS energy: 0.055 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 215
Temperature: 1.250000
Total energy: -496.689904 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -496.689904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -497.209292 (E_RNA)
where:
Base-Base interactions energy: -364.843
where: short stacking energy: -147.506
Base-Backbone interact. energy: -0.401
local terms energy: -131.964897
where:
bonds (distance) C4'-P energy: -17.794
bonds (distance) P-C4' energy: -23.062
flat angles C4'-P-C4' energy: -33.510
flat angles P-C4'-P energy: -13.445
tors. eta vs tors. theta energy: -44.154
Dist. restrs. and SS energy: 0.519 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 215
Temperature: 1.300000
Total energy: -419.190467 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -419.190467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -424.159877 (E_RNA)
where:
Base-Base interactions energy: -287.677
where: short stacking energy: -109.516
Base-Backbone interact. energy: -0.109
local terms energy: -136.374776
where:
bonds (distance) C4'-P energy: -30.548
bonds (distance) P-C4' energy: -31.544
flat angles C4'-P-C4' energy: -22.596
flat angles P-C4'-P energy: -17.471
tors. eta vs tors. theta energy: -34.216
Dist. restrs. and SS energy: 4.969 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 215
Temperature: 1.350000
Total energy: -405.905864 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -405.905864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -409.867781 (E_RNA)
where:
Base-Base interactions energy: -299.304
where: short stacking energy: -108.235
Base-Backbone interact. energy: 6.075
local terms energy: -116.639584
where:
bonds (distance) C4'-P energy: -22.624
bonds (distance) P-C4' energy: -27.914
flat angles C4'-P-C4' energy: -23.950
flat angles P-C4'-P energy: -11.656
tors. eta vs tors. theta energy: -30.497
Dist. restrs. and SS energy: 3.962 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 216
Temperature: 0.900000
Total energy: -563.737561 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.737561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.877944 (E_RNA)
where:
Base-Base interactions energy: -406.159
where: short stacking energy: -162.387
Base-Backbone interact. energy: -0.048
local terms energy: -157.670455
where:
bonds (distance) C4'-P energy: -29.641
bonds (distance) P-C4' energy: -24.725
flat angles C4'-P-C4' energy: -32.903
flat angles P-C4'-P energy: -20.468
tors. eta vs tors. theta energy: -49.933
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: 6
=====================================
Write number: 216
Temperature: 0.950000
Total energy: -558.441582 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.441582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.120228 (E_RNA)
where:
Base-Base interactions energy: -398.145
where: short stacking energy: -161.234
Base-Backbone interact. energy: -0.227
local terms energy: -160.748592
where:
bonds (distance) C4'-P energy: -32.512
bonds (distance) P-C4' energy: -26.192
flat angles C4'-P-C4' energy: -33.611
flat angles P-C4'-P energy: -19.506
tors. eta vs tors. theta energy: -48.929
Dist. restrs. and SS energy: 0.679 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 216
Temperature: 1.000000
Total energy: -560.311740 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.311740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.775675 (E_RNA)
where:
Base-Base interactions energy: -394.121
where: short stacking energy: -161.727
Base-Backbone interact. energy: -0.059
local terms energy: -166.595516
where:
bonds (distance) C4'-P energy: -28.935
bonds (distance) P-C4' energy: -25.338
flat angles C4'-P-C4' energy: -33.964
flat angles P-C4'-P energy: -26.868
tors. eta vs tors. theta energy: -51.490
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: 216
Temperature: 1.050000
Total energy: -529.027710 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.027710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.263219 (E_RNA)
where:
Base-Base interactions energy: -374.447
where: short stacking energy: -136.230
Base-Backbone interact. energy: -1.095
local terms energy: -153.720562
where:
bonds (distance) C4'-P energy: -28.753
bonds (distance) P-C4' energy: -25.291
flat angles C4'-P-C4' energy: -31.507
flat angles P-C4'-P energy: -24.522
tors. eta vs tors. theta energy: -43.648
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: 5, replica: 2
=====================================
Write number: 216
Temperature: 1.100000
Total energy: -544.139733 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.139733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.776250 (E_RNA)
where:
Base-Base interactions energy: -381.188
where: short stacking energy: -156.720
Base-Backbone interact. energy: -0.008
local terms energy: -163.580370
where:
bonds (distance) C4'-P energy: -26.968
bonds (distance) P-C4' energy: -28.187
flat angles C4'-P-C4' energy: -34.376
flat angles P-C4'-P energy: -25.127
tors. eta vs tors. theta energy: -48.922
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: 6, replica: 3
=====================================
Write number: 216
Temperature: 1.150000
Total energy: -523.749046 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.749046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.926776 (E_RNA)
where:
Base-Base interactions energy: -369.861
where: short stacking energy: -143.659
Base-Backbone interact. energy: -0.630
local terms energy: -153.435295
where:
bonds (distance) C4'-P energy: -23.582
bonds (distance) P-C4' energy: -27.854
flat angles C4'-P-C4' energy: -29.390
flat angles P-C4'-P energy: -28.124
tors. eta vs tors. theta energy: -44.486
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: 1
=====================================
Write number: 216
Temperature: 1.200000
Total energy: -523.135022 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.135022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.263087 (E_RNA)
where:
Base-Base interactions energy: -374.579
where: short stacking energy: -143.297
Base-Backbone interact. energy: 0.482
local terms energy: -149.166936
where:
bonds (distance) C4'-P energy: -27.510
bonds (distance) P-C4' energy: -25.825
flat angles C4'-P-C4' energy: -31.784
flat angles P-C4'-P energy: -19.934
tors. eta vs tors. theta energy: -44.113
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: 10
=====================================
Write number: 216
Temperature: 1.250000
Total energy: -510.364860 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.364860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.805905 (E_RNA)
where:
Base-Base interactions energy: -366.740
where: short stacking energy: -144.868
Base-Backbone interact. energy: -0.000
local terms energy: -144.065257
where:
bonds (distance) C4'-P energy: -25.706
bonds (distance) P-C4' energy: -21.764
flat angles C4'-P-C4' energy: -27.798
flat angles P-C4'-P energy: -23.044
tors. eta vs tors. theta energy: -45.753
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: 8
=====================================
Write number: 216
Temperature: 1.300000
Total energy: -442.236441 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -442.236441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -445.168536 (E_RNA)
where:
Base-Base interactions energy: -302.806
where: short stacking energy: -109.048
Base-Backbone interact. energy: 0.755
local terms energy: -143.117695
where:
bonds (distance) C4'-P energy: -30.363
bonds (distance) P-C4' energy: -28.997
flat angles C4'-P-C4' energy: -28.136
flat angles P-C4'-P energy: -26.752
tors. eta vs tors. theta energy: -28.870
Dist. restrs. and SS energy: 2.932 (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: 5
=====================================
Write number: 216
Temperature: 1.350000
Total energy: -420.964920 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -420.964920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -425.205411 (E_RNA)
where:
Base-Base interactions energy: -294.234
where: short stacking energy: -109.714
Base-Backbone interact. energy: -0.055
local terms energy: -130.915890
where:
bonds (distance) C4'-P energy: -26.184
bonds (distance) P-C4' energy: -29.741
flat angles C4'-P-C4' energy: -26.113
flat angles P-C4'-P energy: -16.239
tors. eta vs tors. theta energy: -32.639
Dist. restrs. and SS energy: 4.240 (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: 7
=====================================
Write number: 217
Temperature: 0.900000
Total energy: -560.746818 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.746818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.285071 (E_RNA)
where:
Base-Base interactions energy: -402.743
where: short stacking energy: -165.336
Base-Backbone interact. energy: -0.002
local terms energy: -158.540002
where:
bonds (distance) C4'-P energy: -26.913
bonds (distance) P-C4' energy: -26.728
flat angles C4'-P-C4' energy: -33.473
flat angles P-C4'-P energy: -23.514
tors. eta vs tors. theta energy: -47.911
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: 9
=====================================
Write number: 217
Temperature: 0.950000
Total energy: -559.243814 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.243814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.513299 (E_RNA)
where:
Base-Base interactions energy: -397.598
where: short stacking energy: -154.032
Base-Backbone interact. energy: -0.040
local terms energy: -162.661367
where:
bonds (distance) C4'-P energy: -27.483
bonds (distance) P-C4' energy: -28.925
flat angles C4'-P-C4' energy: -32.782
flat angles P-C4'-P energy: -24.203
tors. eta vs tors. theta energy: -49.268
Dist. restrs. and SS energy: 0.269 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.785 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 217
Temperature: 1.000000
Total energy: -559.533325 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.533325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.784884 (E_RNA)
where:
Base-Base interactions energy: -403.938
where: short stacking energy: -164.050
Base-Backbone interact. energy: -0.001
local terms energy: -155.845696
where:
bonds (distance) C4'-P energy: -24.675
bonds (distance) P-C4' energy: -25.434
flat angles C4'-P-C4' energy: -31.600
flat angles P-C4'-P energy: -24.216
tors. eta vs tors. theta energy: -49.920
Dist. restrs. and SS energy: 0.252 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 217
Temperature: 1.050000
Total energy: -538.048953 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.048953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.564724 (E_RNA)
where:
Base-Base interactions energy: -386.768
where: short stacking energy: -151.705
Base-Backbone interact. energy: 2.423
local terms energy: -154.848623
where:
bonds (distance) C4'-P energy: -23.505
bonds (distance) P-C4' energy: -28.279
flat angles C4'-P-C4' energy: -32.087
flat angles P-C4'-P energy: -22.634
tors. eta vs tors. theta energy: -48.342
Dist. restrs. and SS energy: 0.516 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.629 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 217
Temperature: 1.100000
Total energy: -525.472230 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.472230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.690210 (E_RNA)
where:
Base-Base interactions energy: -371.236
where: short stacking energy: -137.526
Base-Backbone interact. energy: -0.004
local terms energy: -154.449910
where:
bonds (distance) C4'-P energy: -29.075
bonds (distance) P-C4' energy: -30.228
flat angles C4'-P-C4' energy: -26.453
flat angles P-C4'-P energy: -21.810
tors. eta vs tors. theta energy: -46.883
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: 217
Temperature: 1.150000
Total energy: -535.919192 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.919192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.107192 (E_RNA)
where:
Base-Base interactions energy: -386.614
where: short stacking energy: -150.199
Base-Backbone interact. energy: -0.196
local terms energy: -149.296789
where:
bonds (distance) C4'-P energy: -27.572
bonds (distance) P-C4' energy: -20.930
flat angles C4'-P-C4' energy: -32.433
flat angles P-C4'-P energy: -21.651
tors. eta vs tors. theta energy: -46.711
Dist. restrs. and SS energy: 0.188 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 217
Temperature: 1.200000
Total energy: -527.051329 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.051329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.279016 (E_RNA)
where:
Base-Base interactions energy: -377.348
where: short stacking energy: -143.995
Base-Backbone interact. energy: -0.142
local terms energy: -149.789225
where:
bonds (distance) C4'-P energy: -24.530
bonds (distance) P-C4' energy: -27.002
flat angles C4'-P-C4' energy: -34.241
flat angles P-C4'-P energy: -20.541
tors. eta vs tors. theta energy: -43.475
Dist. restrs. and SS energy: 0.228 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 217
Temperature: 1.250000
Total energy: -493.613037 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -493.613037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -494.007824 (E_RNA)
where:
Base-Base interactions energy: -354.417
where: short stacking energy: -135.901
Base-Backbone interact. energy: -0.004
local terms energy: -139.586778
where:
bonds (distance) C4'-P energy: -23.924
bonds (distance) P-C4' energy: -27.421
flat angles C4'-P-C4' energy: -25.650
flat angles P-C4'-P energy: -16.828
tors. eta vs tors. theta energy: -45.765
Dist. restrs. and SS energy: 0.395 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 217
Temperature: 1.300000
Total energy: -429.826971 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -429.826971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -431.130912 (E_RNA)
where:
Base-Base interactions energy: -311.321
where: short stacking energy: -116.290
Base-Backbone interact. energy: 0.293
local terms energy: -120.102803
where:
bonds (distance) C4'-P energy: -23.283
bonds (distance) P-C4' energy: -19.484
flat angles C4'-P-C4' energy: -23.503
flat angles P-C4'-P energy: -22.075
tors. eta vs tors. theta energy: -31.757
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: 10, replica: 5
=====================================
Write number: 217
Temperature: 1.350000
Total energy: -427.291147 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -427.291147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -430.735225 (E_RNA)
where:
Base-Base interactions energy: -308.852
where: short stacking energy: -111.016
Base-Backbone interact. energy: 1.149
local terms energy: -123.032441
where:
bonds (distance) C4'-P energy: -24.569
bonds (distance) P-C4' energy: -25.136
flat angles C4'-P-C4' energy: -24.204
flat angles P-C4'-P energy: -16.551
tors. eta vs tors. theta energy: -32.572
Dist. restrs. and SS energy: 3.444 (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: 9
=====================================
Write number: 218
Temperature: 0.900000
Total energy: -570.439122 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -570.439122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -570.529660 (E_RNA)
where:
Base-Base interactions energy: -397.092
where: short stacking energy: -156.220
Base-Backbone interact. energy: -0.290
local terms energy: -173.147547
where:
bonds (distance) C4'-P energy: -32.668
bonds (distance) P-C4' energy: -32.340
flat angles C4'-P-C4' energy: -32.869
flat angles P-C4'-P energy: -27.299
tors. eta vs tors. theta energy: -47.971
Dist. restrs. and SS energy: 0.091 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 218
Temperature: 0.950000
Total energy: -553.658540 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.658540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.786839 (E_RNA)
where:
Base-Base interactions energy: -384.455
where: short stacking energy: -148.860
Base-Backbone interact. energy: -0.165
local terms energy: -169.166385
where:
bonds (distance) C4'-P energy: -28.859
bonds (distance) P-C4' energy: -33.775
flat angles C4'-P-C4' energy: -33.298
flat angles P-C4'-P energy: -29.140
tors. eta vs tors. theta energy: -44.093
Dist. restrs. and SS energy: 0.128 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 218
Temperature: 1.000000
Total energy: -548.415214 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.415214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.858027 (E_RNA)
where:
Base-Base interactions energy: -391.854
where: short stacking energy: -157.707
Base-Backbone interact. energy: -0.001
local terms energy: -157.003295
where:
bonds (distance) C4'-P energy: -28.547
bonds (distance) P-C4' energy: -22.660
flat angles C4'-P-C4' energy: -34.272
flat angles P-C4'-P energy: -24.556
tors. eta vs tors. theta energy: -46.968
Dist. restrs. and SS energy: 0.443 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 218
Temperature: 1.050000
Total energy: -536.531839 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.531839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.861212 (E_RNA)
where:
Base-Base interactions energy: -383.154
where: short stacking energy: -147.279
Base-Backbone interact. energy: 1.691
local terms energy: -155.998310
where:
bonds (distance) C4'-P energy: -30.511
bonds (distance) P-C4' energy: -25.715
flat angles C4'-P-C4' energy: -34.320
flat angles P-C4'-P energy: -21.789
tors. eta vs tors. theta energy: -43.664
Dist. restrs. and SS energy: 0.329 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.600 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 218
Temperature: 1.100000
Total energy: -536.843536 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.843536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.509449 (E_RNA)
where:
Base-Base interactions energy: -378.259
where: short stacking energy: -149.204
Base-Backbone interact. energy: -0.061
local terms energy: -159.189489
where:
bonds (distance) C4'-P energy: -25.536
bonds (distance) P-C4' energy: -26.060
flat angles C4'-P-C4' energy: -30.609
flat angles P-C4'-P energy: -27.559
tors. eta vs tors. theta energy: -49.427
Dist. restrs. and SS energy: 0.666 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 218
Temperature: 1.150000
Total energy: -516.873654 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.873654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.858702 (E_RNA)
where:
Base-Base interactions energy: -375.773
where: short stacking energy: -143.242
Base-Backbone interact. energy: -0.150
local terms energy: -141.935185
where:
bonds (distance) C4'-P energy: -23.143
bonds (distance) P-C4' energy: -24.942
flat angles C4'-P-C4' energy: -30.364
flat angles P-C4'-P energy: -20.722
tors. eta vs tors. theta energy: -42.764
Dist. restrs. and SS energy: 0.985 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 218
Temperature: 1.200000
Total energy: -501.072325 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.072325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.630691 (E_RNA)
where:
Base-Base interactions energy: -361.697
where: short stacking energy: -137.600
Base-Backbone interact. energy: -0.434
local terms energy: -139.500280
where:
bonds (distance) C4'-P energy: -23.983
bonds (distance) P-C4' energy: -26.145
flat angles C4'-P-C4' energy: -27.199
flat angles P-C4'-P energy: -19.810
tors. eta vs tors. theta energy: -42.363
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: 1
=====================================
Write number: 218
Temperature: 1.250000
Total energy: -507.071275 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.071275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.381348 (E_RNA)
where:
Base-Base interactions energy: -367.644
where: short stacking energy: -139.221
Base-Backbone interact. energy: -0.108
local terms energy: -139.629500
where:
bonds (distance) C4'-P energy: -29.326
bonds (distance) P-C4' energy: -20.222
flat angles C4'-P-C4' energy: -28.651
flat angles P-C4'-P energy: -19.093
tors. eta vs tors. theta energy: -42.337
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: 8
=====================================
Write number: 218
Temperature: 1.300000
Total energy: -461.992050 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -461.992050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -462.463761 (E_RNA)
where:
Base-Base interactions energy: -350.632
where: short stacking energy: -130.857
Base-Backbone interact. energy: 0.566
local terms energy: -113.059063
where:
bonds (distance) C4'-P energy: -20.273
bonds (distance) P-C4' energy: -16.121
flat angles C4'-P-C4' energy: -29.689
flat angles P-C4'-P energy: -13.094
tors. eta vs tors. theta energy: -33.881
Dist. restrs. and SS energy: 0.472 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.662 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 218
Temperature: 1.350000
Total energy: -420.446260 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -420.446260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -422.765125 (E_RNA)
where:
Base-Base interactions energy: -312.144
where: short stacking energy: -113.709
Base-Backbone interact. energy: 0.358
local terms energy: -110.979087
where:
bonds (distance) C4'-P energy: -17.458
bonds (distance) P-C4' energy: -24.976
flat angles C4'-P-C4' energy: -21.285
flat angles P-C4'-P energy: -16.772
tors. eta vs tors. theta energy: -30.488
Dist. restrs. and SS energy: 2.319 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 219
Temperature: 0.900000
Total energy: -562.048299 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.048299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.199770 (E_RNA)
where:
Base-Base interactions energy: -398.533
where: short stacking energy: -161.504
Base-Backbone interact. energy: -0.044
local terms energy: -163.622973
where:
bonds (distance) C4'-P energy: -26.111
bonds (distance) P-C4' energy: -28.416
flat angles C4'-P-C4' energy: -33.928
flat angles P-C4'-P energy: -24.673
tors. eta vs tors. theta energy: -50.494
Dist. restrs. and SS energy: 0.151 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 219
Temperature: 0.950000
Total energy: -548.912563 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.912563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.068148 (E_RNA)
where:
Base-Base interactions energy: -387.465
where: short stacking energy: -151.862
Base-Backbone interact. energy: -0.005
local terms energy: -161.598543
where:
bonds (distance) C4'-P energy: -31.526
bonds (distance) P-C4' energy: -25.864
flat angles C4'-P-C4' energy: -33.687
flat angles P-C4'-P energy: -25.542
tors. eta vs tors. theta energy: -44.979
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: 3, replica: 7
=====================================
Write number: 219
Temperature: 1.000000
Total energy: -541.024420 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.024420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.187778 (E_RNA)
where:
Base-Base interactions energy: -384.498
where: short stacking energy: -153.246
Base-Backbone interact. energy: -0.002
local terms energy: -156.687614
where:
bonds (distance) C4'-P energy: -28.320
bonds (distance) P-C4' energy: -28.980
flat angles C4'-P-C4' energy: -30.035
flat angles P-C4'-P energy: -25.040
tors. eta vs tors. theta energy: -44.313
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: 3
=====================================
Write number: 219
Temperature: 1.050000
Total energy: -537.233885 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.233885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.505250 (E_RNA)
where:
Base-Base interactions energy: -385.892
where: short stacking energy: -148.980
Base-Backbone interact. energy: -0.293
local terms energy: -151.320380
where:
bonds (distance) C4'-P energy: -23.730
bonds (distance) P-C4' energy: -28.232
flat angles C4'-P-C4' energy: -25.925
flat angles P-C4'-P energy: -23.641
tors. eta vs tors. theta energy: -49.793
Dist. restrs. and SS energy: 0.271 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 219
Temperature: 1.100000
Total energy: -526.060663 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.060663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.314187 (E_RNA)
where:
Base-Base interactions energy: -375.504
where: short stacking energy: -141.955
Base-Backbone interact. energy: -0.164
local terms energy: -151.424653
where:
bonds (distance) C4'-P energy: -22.042
bonds (distance) P-C4' energy: -32.407
flat angles C4'-P-C4' energy: -31.034
flat angles P-C4'-P energy: -21.567
tors. eta vs tors. theta energy: -44.373
Dist. restrs. and SS energy: 0.254 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.779 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 219
Temperature: 1.150000
Total energy: -518.681356 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.681356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.948221 (E_RNA)
where:
Base-Base interactions energy: -376.096
where: short stacking energy: -140.233
Base-Backbone interact. energy: -0.005
local terms energy: -142.847536
where:
bonds (distance) C4'-P energy: -23.445
bonds (distance) P-C4' energy: -25.133
flat angles C4'-P-C4' energy: -28.404
flat angles P-C4'-P energy: -23.827
tors. eta vs tors. theta energy: -42.039
Dist. restrs. and SS energy: 0.267 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 219
Temperature: 1.200000
Total energy: -509.679047 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.679047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.841078 (E_RNA)
where:
Base-Base interactions energy: -371.780
where: short stacking energy: -143.292
Base-Backbone interact. energy: -0.159
local terms energy: -137.902089
where:
bonds (distance) C4'-P energy: -23.589
bonds (distance) P-C4' energy: -22.614
flat angles C4'-P-C4' energy: -25.241
flat angles P-C4'-P energy: -20.466
tors. eta vs tors. theta energy: -45.992
Dist. restrs. and SS energy: 0.162 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 219
Temperature: 1.250000
Total energy: -500.789066 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.789066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.173477 (E_RNA)
where:
Base-Base interactions energy: -365.736
where: short stacking energy: -143.464
Base-Backbone interact. energy: -0.001
local terms energy: -135.436532
where:
bonds (distance) C4'-P energy: -14.393
bonds (distance) P-C4' energy: -26.127
flat angles C4'-P-C4' energy: -29.220
flat angles P-C4'-P energy: -20.613
tors. eta vs tors. theta energy: -45.083
Dist. restrs. and SS energy: 0.384 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 219
Temperature: 1.300000
Total energy: -453.168918 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -453.168918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -453.769576 (E_RNA)
where:
Base-Base interactions energy: -334.161
where: short stacking energy: -124.028
Base-Backbone interact. energy: -0.803
local terms energy: -119.359370
where:
bonds (distance) C4'-P energy: -26.130
bonds (distance) P-C4' energy: -14.145
flat angles C4'-P-C4' energy: -28.942
flat angles P-C4'-P energy: -19.519
tors. eta vs tors. theta energy: -30.624
Dist. restrs. and SS energy: 0.601 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.554 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 219
Temperature: 1.350000
Total energy: -388.999488 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -388.999488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -396.060427 (E_RNA)
where:
Base-Base interactions energy: -287.146
where: short stacking energy: -98.449
Base-Backbone interact. energy: -0.156
local terms energy: -108.758490
where:
bonds (distance) C4'-P energy: -20.256
bonds (distance) P-C4' energy: -21.276
flat angles C4'-P-C4' energy: -23.632
flat angles P-C4'-P energy: -14.906
tors. eta vs tors. theta energy: -28.689
Dist. restrs. and SS energy: 7.061 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 220
Temperature: 0.900000
Total energy: -564.433546 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -564.433546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -564.500295 (E_RNA)
where:
Base-Base interactions energy: -404.251
where: short stacking energy: -158.829
Base-Backbone interact. energy: -0.003
local terms energy: -160.246029
where:
bonds (distance) C4'-P energy: -24.661
bonds (distance) P-C4' energy: -25.672
flat angles C4'-P-C4' energy: -31.751
flat angles P-C4'-P energy: -25.966
tors. eta vs tors. theta energy: -52.196
Dist. restrs. and SS energy: 0.067 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 220
Temperature: 0.950000
Total energy: -564.520389 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -564.520389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -564.979976 (E_RNA)
where:
Base-Base interactions energy: -394.772
where: short stacking energy: -155.041
Base-Backbone interact. energy: -0.000
local terms energy: -170.207530
where:
bonds (distance) C4'-P energy: -24.608
bonds (distance) P-C4' energy: -31.001
flat angles C4'-P-C4' energy: -34.995
flat angles P-C4'-P energy: -29.006
tors. eta vs tors. theta energy: -50.597
Dist. restrs. and SS energy: 0.460 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 220
Temperature: 1.000000
Total energy: -551.701874 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.701874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.875743 (E_RNA)
where:
Base-Base interactions energy: -391.311
where: short stacking energy: -156.856
Base-Backbone interact. energy: -0.288
local terms energy: -160.276585
where:
bonds (distance) C4'-P energy: -26.619
bonds (distance) P-C4' energy: -25.195
flat angles C4'-P-C4' energy: -35.736
flat angles P-C4'-P energy: -24.894
tors. eta vs tors. theta energy: -47.833
Dist. restrs. and SS energy: 0.174 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 220
Temperature: 1.050000
Total energy: -538.357164 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.357164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.545222 (E_RNA)
where:
Base-Base interactions energy: -390.604
where: short stacking energy: -151.438
Base-Backbone interact. energy: -0.002
local terms energy: -147.954036
where:
bonds (distance) C4'-P energy: -17.189
bonds (distance) P-C4' energy: -28.982
flat angles C4'-P-C4' energy: -30.585
flat angles P-C4'-P energy: -25.697
tors. eta vs tors. theta energy: -45.501
Dist. restrs. and SS energy: 0.188 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.014 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 220
Temperature: 1.100000
Total energy: -521.246583 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.246583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.397392 (E_RNA)
where:
Base-Base interactions energy: -375.220
where: short stacking energy: -142.769
Base-Backbone interact. energy: -0.007
local terms energy: -146.171161
where:
bonds (distance) C4'-P energy: -27.178
bonds (distance) P-C4' energy: -25.987
flat angles C4'-P-C4' energy: -22.708
flat angles P-C4'-P energy: -24.216
tors. eta vs tors. theta energy: -46.082
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: 6, replica: 2
=====================================
Write number: 220
Temperature: 1.150000
Total energy: -516.688498 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.688498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.786380 (E_RNA)
where:
Base-Base interactions energy: -374.282
where: short stacking energy: -143.831
Base-Backbone interact. energy: -0.006
local terms energy: -142.498160
where:
bonds (distance) C4'-P energy: -30.011
bonds (distance) P-C4' energy: -21.346
flat angles C4'-P-C4' energy: -27.049
flat angles P-C4'-P energy: -16.621
tors. eta vs tors. theta energy: -47.471
Dist. restrs. and SS energy: 0.098 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 220
Temperature: 1.200000
Total energy: -518.334470 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.334470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.047822 (E_RNA)
where:
Base-Base interactions energy: -375.838
where: short stacking energy: -152.826
Base-Backbone interact. energy: -0.280
local terms energy: -142.930125
where:
bonds (distance) C4'-P energy: -15.532
bonds (distance) P-C4' energy: -25.658
flat angles C4'-P-C4' energy: -31.006
flat angles P-C4'-P energy: -25.198
tors. eta vs tors. theta energy: -45.536
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: 220
Temperature: 1.250000
Total energy: -504.756669 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.756669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.990603 (E_RNA)
where:
Base-Base interactions energy: -367.860
where: short stacking energy: -141.274
Base-Backbone interact. energy: -0.002
local terms energy: -137.128076
where:
bonds (distance) C4'-P energy: -26.649
bonds (distance) P-C4' energy: -21.178
flat angles C4'-P-C4' energy: -26.852
flat angles P-C4'-P energy: -18.709
tors. eta vs tors. theta energy: -43.741
Dist. restrs. and SS energy: 0.234 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 220
Temperature: 1.300000
Total energy: -447.879173 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -447.879173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -450.522052 (E_RNA)
where:
Base-Base interactions energy: -330.897
where: short stacking energy: -121.989
Base-Backbone interact. energy: -0.343
local terms energy: -119.834254
where:
bonds (distance) C4'-P energy: -24.193
bonds (distance) P-C4' energy: -21.257
flat angles C4'-P-C4' energy: -23.595
flat angles P-C4'-P energy: -15.771
tors. eta vs tors. theta energy: -35.018
Dist. restrs. and SS energy: 2.643 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.553 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 220
Temperature: 1.350000
Total energy: -399.848117 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -399.848117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -401.601149 (E_RNA)
where:
Base-Base interactions energy: -282.436
where: short stacking energy: -91.296
Base-Backbone interact. energy: 0.851
local terms energy: -120.016815
where:
bonds (distance) C4'-P energy: -28.756
bonds (distance) P-C4' energy: -30.279
flat angles C4'-P-C4' energy: -20.669
flat angles P-C4'-P energy: -15.092
tors. eta vs tors. theta energy: -25.221
Dist. restrs. and SS energy: 1.753 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 221
Temperature: 0.900000
Total energy: -556.158306 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.158306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.407690 (E_RNA)
where:
Base-Base interactions energy: -389.958
where: short stacking energy: -149.365
Base-Backbone interact. energy: -0.016
local terms energy: -166.433575
where:
bonds (distance) C4'-P energy: -31.054
bonds (distance) P-C4' energy: -29.371
flat angles C4'-P-C4' energy: -33.494
flat angles P-C4'-P energy: -25.044
tors. eta vs tors. theta energy: -47.470
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: 9
=====================================
Write number: 221
Temperature: 0.950000
Total energy: -551.390542 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.390542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.601745 (E_RNA)
where:
Base-Base interactions energy: -389.187
where: short stacking energy: -153.369
Base-Backbone interact. energy: -0.006
local terms energy: -162.500515
where:
bonds (distance) C4'-P energy: -29.518
bonds (distance) P-C4' energy: -30.083
flat angles C4'-P-C4' energy: -30.709
flat angles P-C4'-P energy: -24.966
tors. eta vs tors. theta energy: -47.225
Dist. restrs. and SS energy: 0.211 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.093 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 221
Temperature: 1.000000
Total energy: -541.836022 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.836022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.938750 (E_RNA)
where:
Base-Base interactions energy: -390.672
where: short stacking energy: -149.137
Base-Backbone interact. energy: -0.002
local terms energy: -151.264604
where:
bonds (distance) C4'-P energy: -28.508
bonds (distance) P-C4' energy: -27.652
flat angles C4'-P-C4' energy: -31.065
flat angles P-C4'-P energy: -17.346
tors. eta vs tors. theta energy: -46.693
Dist. restrs. and SS energy: 0.103 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 221
Temperature: 1.050000
Total energy: -532.699721 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.699721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.983348 (E_RNA)
where:
Base-Base interactions energy: -384.819
where: short stacking energy: -143.660
Base-Backbone interact. energy: -0.001
local terms energy: -148.163571
where:
bonds (distance) C4'-P energy: -25.813
bonds (distance) P-C4' energy: -25.084
flat angles C4'-P-C4' energy: -28.343
flat angles P-C4'-P energy: -22.345
tors. eta vs tors. theta energy: -46.579
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: 10
=====================================
Write number: 221
Temperature: 1.100000
Total energy: -524.798060 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.798060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.885884 (E_RNA)
where:
Base-Base interactions energy: -381.533
where: short stacking energy: -139.751
Base-Backbone interact. energy: -0.011
local terms energy: -143.341838
where:
bonds (distance) C4'-P energy: -20.481
bonds (distance) P-C4' energy: -32.673
flat angles C4'-P-C4' energy: -24.931
flat angles P-C4'-P energy: -21.670
tors. eta vs tors. theta energy: -43.587
Dist. restrs. and SS energy: 0.088 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 221
Temperature: 1.150000
Total energy: -515.792265 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.792265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.115374 (E_RNA)
where:
Base-Base interactions energy: -372.907
where: short stacking energy: -142.243
Base-Backbone interact. energy: -0.005
local terms energy: -143.264074
where:
bonds (distance) C4'-P energy: -20.563
bonds (distance) P-C4' energy: -23.416
flat angles C4'-P-C4' energy: -28.221
flat angles P-C4'-P energy: -27.323
tors. eta vs tors. theta energy: -43.741
Dist. restrs. and SS energy: 0.323 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.061 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 221
Temperature: 1.200000
Total energy: -519.393187 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.393187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.985530 (E_RNA)
where:
Base-Base interactions energy: -373.600
where: short stacking energy: -146.589
Base-Backbone interact. energy: -0.033
local terms energy: -146.352271
where:
bonds (distance) C4'-P energy: -27.606
bonds (distance) P-C4' energy: -26.219
flat angles C4'-P-C4' energy: -26.946
flat angles P-C4'-P energy: -24.684
tors. eta vs tors. theta energy: -40.897
Dist. restrs. and SS energy: 0.592 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 221
Temperature: 1.250000
Total energy: -503.905474 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.905474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.380727 (E_RNA)
where:
Base-Base interactions energy: -361.753
where: short stacking energy: -137.624
Base-Backbone interact. energy: -0.224
local terms energy: -142.402979
where:
bonds (distance) C4'-P energy: -25.349
bonds (distance) P-C4' energy: -26.179
flat angles C4'-P-C4' energy: -21.407
flat angles P-C4'-P energy: -24.804
tors. eta vs tors. theta energy: -44.663
Dist. restrs. and SS energy: 0.475 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 221
Temperature: 1.300000
Total energy: -431.440890 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -431.440890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -436.990703 (E_RNA)
where:
Base-Base interactions energy: -309.992
where: short stacking energy: -108.621
Base-Backbone interact. energy: 0.856
local terms energy: -129.354841
where:
bonds (distance) C4'-P energy: -27.738
bonds (distance) P-C4' energy: -21.894
flat angles C4'-P-C4' energy: -21.744
flat angles P-C4'-P energy: -23.457
tors. eta vs tors. theta energy: -34.522
Dist. restrs. and SS energy: 5.550 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.500 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 221
Temperature: 1.350000
Total energy: -384.792880 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -384.792880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -387.347508 (E_RNA)
where:
Base-Base interactions energy: -283.107
where: short stacking energy: -92.968
Base-Backbone interact. energy: -0.244
local terms energy: -103.996606
where:
bonds (distance) C4'-P energy: -25.149
bonds (distance) P-C4' energy: -15.476
flat angles C4'-P-C4' energy: -22.416
flat angles P-C4'-P energy: -13.295
tors. eta vs tors. theta energy: -27.661
Dist. restrs. and SS energy: 2.555 (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: 9
=====================================
Write number: 222
Temperature: 0.900000
Total energy: -571.889757 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -571.889757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -572.262511 (E_RNA)
where:
Base-Base interactions energy: -403.720
where: short stacking energy: -162.296
Base-Backbone interact. energy: -0.007
local terms energy: -168.607961
where:
bonds (distance) C4'-P energy: -31.273
bonds (distance) P-C4' energy: -30.313
flat angles C4'-P-C4' energy: -31.928
flat angles P-C4'-P energy: -27.287
tors. eta vs tors. theta energy: -47.807
Dist. restrs. and SS energy: 0.373 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.072 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 222
Temperature: 0.950000
Total energy: -553.125463 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.125463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.317636 (E_RNA)
where:
Base-Base interactions energy: -390.530
where: short stacking energy: -154.893
Base-Backbone interact. energy: -0.002
local terms energy: -162.785846
where:
bonds (distance) C4'-P energy: -27.128
bonds (distance) P-C4' energy: -34.634
flat angles C4'-P-C4' energy: -29.755
flat angles P-C4'-P energy: -22.016
tors. eta vs tors. theta energy: -49.253
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: 7
=====================================
Write number: 222
Temperature: 1.000000
Total energy: -548.868201 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.868201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.291132 (E_RNA)
where:
Base-Base interactions energy: -387.291
where: short stacking energy: -149.895
Base-Backbone interact. energy: -0.002
local terms energy: -161.998965
where:
bonds (distance) C4'-P energy: -24.087
bonds (distance) P-C4' energy: -27.814
flat angles C4'-P-C4' energy: -34.678
flat angles P-C4'-P energy: -24.581
tors. eta vs tors. theta energy: -50.839
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: 222
Temperature: 1.050000
Total energy: -537.974544 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.974544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.232456 (E_RNA)
where:
Base-Base interactions energy: -379.819
where: short stacking energy: -153.076
Base-Backbone interact. energy: -0.293
local terms energy: -158.120609
where:
bonds (distance) C4'-P energy: -28.567
bonds (distance) P-C4' energy: -31.386
flat angles C4'-P-C4' energy: -28.276
flat angles P-C4'-P energy: -24.840
tors. eta vs tors. theta energy: -45.052
Dist. restrs. and SS energy: 0.258 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 222
Temperature: 1.100000
Total energy: -527.216091 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.216091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.821004 (E_RNA)
where:
Base-Base interactions energy: -377.515
where: short stacking energy: -144.189
Base-Backbone interact. energy: -0.240
local terms energy: -151.059755
where:
bonds (distance) C4'-P energy: -28.845
bonds (distance) P-C4' energy: -25.572
flat angles C4'-P-C4' energy: -30.915
flat angles P-C4'-P energy: -21.090
tors. eta vs tors. theta energy: -44.638
Dist. restrs. and SS energy: 0.605 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.994 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 222
Temperature: 1.150000
Total energy: -520.769804 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.769804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.087661 (E_RNA)
where:
Base-Base interactions energy: -378.808
where: short stacking energy: -152.327
Base-Backbone interact. energy: -0.048
local terms energy: -142.232414
where:
bonds (distance) C4'-P energy: -18.581
bonds (distance) P-C4' energy: -15.907
flat angles C4'-P-C4' energy: -33.844
flat angles P-C4'-P energy: -25.656
tors. eta vs tors. theta energy: -48.245
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: 7, replica: 4
=====================================
Write number: 222
Temperature: 1.200000
Total energy: -510.201879 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.201879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.705974 (E_RNA)
where:
Base-Base interactions energy: -375.406
where: short stacking energy: -148.759
Base-Backbone interact. energy: 0.618
local terms energy: -135.917737
where:
bonds (distance) C4'-P energy: -24.645
bonds (distance) P-C4' energy: -22.600
flat angles C4'-P-C4' energy: -32.991
flat angles P-C4'-P energy: -12.975
tors. eta vs tors. theta energy: -42.706
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: 1
=====================================
Write number: 222
Temperature: 1.250000
Total energy: -504.795129 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.795129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.253931 (E_RNA)
where:
Base-Base interactions energy: -366.706
where: short stacking energy: -144.362
Base-Backbone interact. energy: -0.002
local terms energy: -138.546184
where:
bonds (distance) C4'-P energy: -20.642
bonds (distance) P-C4' energy: -27.241
flat angles C4'-P-C4' energy: -27.119
flat angles P-C4'-P energy: -19.991
tors. eta vs tors. theta energy: -43.554
Dist. restrs. and SS energy: 0.459 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 222
Temperature: 1.300000
Total energy: -417.075902 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -417.075902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -422.429940 (E_RNA)
where:
Base-Base interactions energy: -306.871
where: short stacking energy: -116.984
Base-Backbone interact. energy: -0.173
local terms energy: -119.243372
where:
bonds (distance) C4'-P energy: -22.632
bonds (distance) P-C4' energy: -21.952
flat angles C4'-P-C4' energy: -25.694
flat angles P-C4'-P energy: -13.741
tors. eta vs tors. theta energy: -35.224
Dist. restrs. and SS energy: 5.354 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.858 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 222
Temperature: 1.350000
Total energy: -372.371710 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -372.371710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -378.235892 (E_RNA)
where:
Base-Base interactions energy: -261.914
where: short stacking energy: -100.251
Base-Backbone interact. energy: -0.072
local terms energy: -116.250289
where:
bonds (distance) C4'-P energy: -18.477
bonds (distance) P-C4' energy: -24.001
flat angles C4'-P-C4' energy: -27.339
flat angles P-C4'-P energy: -12.422
tors. eta vs tors. theta energy: -34.011
Dist. restrs. and SS energy: 5.864 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 223
Temperature: 0.900000
Total energy: -579.537894 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -579.537894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -579.696353 (E_RNA)
where:
Base-Base interactions energy: -408.090
where: short stacking energy: -166.182
Base-Backbone interact. energy: -0.249
local terms energy: -172.110701
where:
bonds (distance) C4'-P energy: -28.281
bonds (distance) P-C4' energy: -28.165
flat angles C4'-P-C4' energy: -34.642
flat angles P-C4'-P energy: -29.912
tors. eta vs tors. theta energy: -51.112
Dist. restrs. and SS energy: 0.158 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.753 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 223
Temperature: 0.950000
Total energy: -551.782373 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.782373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.985637 (E_RNA)
where:
Base-Base interactions energy: -389.501
where: short stacking energy: -153.951
Base-Backbone interact. energy: -0.243
local terms energy: -162.241653
where:
bonds (distance) C4'-P energy: -25.065
bonds (distance) P-C4' energy: -32.112
flat angles C4'-P-C4' energy: -33.260
flat angles P-C4'-P energy: -23.542
tors. eta vs tors. theta energy: -48.261
Dist. restrs. and SS energy: 0.203 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 223
Temperature: 1.000000
Total energy: -541.896138 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.896138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.172835 (E_RNA)
where:
Base-Base interactions energy: -383.614
where: short stacking energy: -154.063
Base-Backbone interact. energy: -0.000
local terms energy: -158.558334
where:
bonds (distance) C4'-P energy: -34.092
bonds (distance) P-C4' energy: -23.142
flat angles C4'-P-C4' energy: -29.443
flat angles P-C4'-P energy: -23.539
tors. eta vs tors. theta energy: -48.342
Dist. restrs. and SS energy: 0.277 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 223
Temperature: 1.050000
Total energy: -536.360936 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.360936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.937614 (E_RNA)
where:
Base-Base interactions energy: -377.584
where: short stacking energy: -152.537
Base-Backbone interact. energy: -0.015
local terms energy: -159.338743
where:
bonds (distance) C4'-P energy: -28.782
bonds (distance) P-C4' energy: -33.084
flat angles C4'-P-C4' energy: -28.755
flat angles P-C4'-P energy: -22.625
tors. eta vs tors. theta energy: -46.092
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: 5, replica: 2
=====================================
Write number: 223
Temperature: 1.100000
Total energy: -535.255286 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.255286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.399762 (E_RNA)
where:
Base-Base interactions energy: -387.178
where: short stacking energy: -150.375
Base-Backbone interact. energy: -0.213
local terms energy: -148.817622
where:
bonds (distance) C4'-P energy: -25.295
bonds (distance) P-C4' energy: -23.692
flat angles C4'-P-C4' energy: -31.426
flat angles P-C4'-P energy: -23.884
tors. eta vs tors. theta energy: -44.521
Dist. restrs. and SS energy: 0.144 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.808 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 223
Temperature: 1.150000
Total energy: -528.054629 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.054629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.401365 (E_RNA)
where:
Base-Base interactions energy: -372.831
where: short stacking energy: -147.290
Base-Backbone interact. energy: -0.016
local terms energy: -155.553788
where:
bonds (distance) C4'-P energy: -26.564
bonds (distance) P-C4' energy: -30.099
flat angles C4'-P-C4' energy: -33.836
flat angles P-C4'-P energy: -19.595
tors. eta vs tors. theta energy: -45.459
Dist. restrs. and SS energy: 0.347 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 223
Temperature: 1.200000
Total energy: -520.564601 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.564601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.690605 (E_RNA)
where:
Base-Base interactions energy: -373.495
where: short stacking energy: -147.282
Base-Backbone interact. energy: -0.328
local terms energy: -146.866972
where:
bonds (distance) C4'-P energy: -19.420
bonds (distance) P-C4' energy: -23.037
flat angles C4'-P-C4' energy: -33.283
flat angles P-C4'-P energy: -24.579
tors. eta vs tors. theta energy: -46.548
Dist. restrs. and SS energy: 0.126 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 223
Temperature: 1.250000
Total energy: -502.128705 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.128705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.454476 (E_RNA)
where:
Base-Base interactions energy: -367.271
where: short stacking energy: -138.081
Base-Backbone interact. energy: -0.291
local terms energy: -134.892918
where:
bonds (distance) C4'-P energy: -21.652
bonds (distance) P-C4' energy: -16.104
flat angles C4'-P-C4' energy: -30.367
flat angles P-C4'-P energy: -24.522
tors. eta vs tors. theta energy: -42.248
Dist. restrs. and SS energy: 0.326 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 223
Temperature: 1.300000
Total energy: -421.305231 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -421.305231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -425.387076 (E_RNA)
where:
Base-Base interactions energy: -305.202
where: short stacking energy: -116.936
Base-Backbone interact. energy: -0.318
local terms energy: -119.866725
where:
bonds (distance) C4'-P energy: -26.791
bonds (distance) P-C4' energy: -20.863
flat angles C4'-P-C4' energy: -28.004
flat angles P-C4'-P energy: -12.522
tors. eta vs tors. theta energy: -31.688
Dist. restrs. and SS energy: 4.082 (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: 5
=====================================
Write number: 223
Temperature: 1.350000
Total energy: -388.762551 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -388.762551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -393.383619 (E_RNA)
where:
Base-Base interactions energy: -273.902
where: short stacking energy: -110.239
Base-Backbone interact. energy: -0.041
local terms energy: -119.440299
where:
bonds (distance) C4'-P energy: -25.688
bonds (distance) P-C4' energy: -19.981
flat angles C4'-P-C4' energy: -23.360
flat angles P-C4'-P energy: -16.922
tors. eta vs tors. theta energy: -33.490
Dist. restrs. and SS energy: 4.621 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 224
Temperature: 0.900000
Total energy: -565.471624 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.471624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.822983 (E_RNA)
where:
Base-Base interactions energy: -403.624
where: short stacking energy: -158.489
Base-Backbone interact. energy: -0.008
local terms energy: -162.190827
where:
bonds (distance) C4'-P energy: -28.127
bonds (distance) P-C4' energy: -29.745
flat angles C4'-P-C4' energy: -29.201
flat angles P-C4'-P energy: -24.590
tors. eta vs tors. theta energy: -50.527
Dist. restrs. and SS energy: 0.351 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 224
Temperature: 0.950000
Total energy: -558.105366 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.105366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.271557 (E_RNA)
where:
Base-Base interactions energy: -398.309
where: short stacking energy: -153.088
Base-Backbone interact. energy: -0.008
local terms energy: -159.991255
where:
bonds (distance) C4'-P energy: -31.251
bonds (distance) P-C4' energy: -26.653
flat angles C4'-P-C4' energy: -31.746
flat angles P-C4'-P energy: -24.301
tors. eta vs tors. theta energy: -46.040
Dist. restrs. and SS energy: 0.166 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.036 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 224
Temperature: 1.000000
Total energy: -545.346737 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.346737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.769376 (E_RNA)
where:
Base-Base interactions energy: -395.168
where: short stacking energy: -157.128
Base-Backbone interact. energy: -0.002
local terms energy: -150.599199
where:
bonds (distance) C4'-P energy: -26.468
bonds (distance) P-C4' energy: -21.679
flat angles C4'-P-C4' energy: -31.234
flat angles P-C4'-P energy: -20.766
tors. eta vs tors. theta energy: -50.453
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: 6
=====================================
Write number: 224
Temperature: 1.050000
Total energy: -543.146539 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.146539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.425944 (E_RNA)
where:
Base-Base interactions energy: -389.809
where: short stacking energy: -154.833
Base-Backbone interact. energy: -0.644
local terms energy: -152.972813
where:
bonds (distance) C4'-P energy: -21.466
bonds (distance) P-C4' energy: -34.077
flat angles C4'-P-C4' energy: -29.260
flat angles P-C4'-P energy: -21.604
tors. eta vs tors. theta energy: -46.567
Dist. restrs. and SS energy: 0.279 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 224
Temperature: 1.100000
Total energy: -536.815282 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.815282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.126119 (E_RNA)
where:
Base-Base interactions energy: -379.541
where: short stacking energy: -148.165
Base-Backbone interact. energy: -0.001
local terms energy: -157.584149
where:
bonds (distance) C4'-P energy: -28.868
bonds (distance) P-C4' energy: -27.416
flat angles C4'-P-C4' energy: -31.885
flat angles P-C4'-P energy: -23.075
tors. eta vs tors. theta energy: -46.340
Dist. restrs. and SS energy: 0.311 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 224
Temperature: 1.150000
Total energy: -520.924489 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.924489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.118133 (E_RNA)
where:
Base-Base interactions energy: -372.779
where: short stacking energy: -145.569
Base-Backbone interact. energy: 0.123
local terms energy: -151.157930
where:
bonds (distance) C4'-P energy: -25.251
bonds (distance) P-C4' energy: -29.349
flat angles C4'-P-C4' energy: -30.988
flat angles P-C4'-P energy: -20.639
tors. eta vs tors. theta energy: -44.931
Dist. restrs. and SS energy: 0.194 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.696 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 224
Temperature: 1.200000
Total energy: -510.729777 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.729777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.087695 (E_RNA)
where:
Base-Base interactions energy: -364.168
where: short stacking energy: -141.394
Base-Backbone interact. energy: -0.035
local terms energy: -147.390801
where:
bonds (distance) C4'-P energy: -23.394
bonds (distance) P-C4' energy: -25.120
flat angles C4'-P-C4' energy: -32.381
flat angles P-C4'-P energy: -22.695
tors. eta vs tors. theta energy: -43.801
Dist. restrs. and SS energy: 0.358 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.505 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 224
Temperature: 1.250000
Total energy: -508.257459 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.257459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.652550 (E_RNA)
where:
Base-Base interactions energy: -377.380
where: short stacking energy: -144.727
Base-Backbone interact. energy: -0.006
local terms energy: -131.266858
where:
bonds (distance) C4'-P energy: -24.281
bonds (distance) P-C4' energy: -25.562
flat angles C4'-P-C4' energy: -18.759
flat angles P-C4'-P energy: -18.902
tors. eta vs tors. theta energy: -43.763
Dist. restrs. and SS energy: 0.395 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 224
Temperature: 1.300000
Total energy: -435.731887 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -435.731887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -440.214540 (E_RNA)
where:
Base-Base interactions energy: -300.969
where: short stacking energy: -117.831
Base-Backbone interact. energy: -0.043
local terms energy: -140.781665
where:
bonds (distance) C4'-P energy: -24.072
bonds (distance) P-C4' energy: -31.789
flat angles C4'-P-C4' energy: -27.182
flat angles P-C4'-P energy: -21.887
tors. eta vs tors. theta energy: -35.853
Dist. restrs. and SS energy: 4.483 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.579 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 224
Temperature: 1.350000
Total energy: -402.971266 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -402.971266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -406.940809 (E_RNA)
where:
Base-Base interactions energy: -302.869
where: short stacking energy: -109.495
Base-Backbone interact. energy: -0.757
local terms energy: -103.314823
where:
bonds (distance) C4'-P energy: -18.231
bonds (distance) P-C4' energy: -21.228
flat angles C4'-P-C4' energy: -23.123
flat angles P-C4'-P energy: -9.348
tors. eta vs tors. theta energy: -31.384
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: 1, replica: 7
=====================================
Write number: 225
Temperature: 0.900000
Total energy: -563.269182 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.269182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.586115 (E_RNA)
where:
Base-Base interactions energy: -404.430
where: short stacking energy: -161.868
Base-Backbone interact. energy: -0.002
local terms energy: -159.153515
where:
bonds (distance) C4'-P energy: -24.271
bonds (distance) P-C4' energy: -28.444
flat angles C4'-P-C4' energy: -33.208
flat angles P-C4'-P energy: -24.788
tors. eta vs tors. theta energy: -48.442
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: 3
=====================================
Write number: 225
Temperature: 0.950000
Total energy: -560.590650 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.590650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.710512 (E_RNA)
where:
Base-Base interactions energy: -406.700
where: short stacking energy: -163.195
Base-Backbone interact. energy: -0.003
local terms energy: -154.007684
where:
bonds (distance) C4'-P energy: -25.770
bonds (distance) P-C4' energy: -27.049
flat angles C4'-P-C4' energy: -31.468
flat angles P-C4'-P energy: -19.303
tors. eta vs tors. theta energy: -50.416
Dist. restrs. and SS energy: 0.120 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 225
Temperature: 1.000000
Total energy: -547.952392 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.952392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.035924 (E_RNA)
where:
Base-Base interactions energy: -388.040
where: short stacking energy: -150.464
Base-Backbone interact. energy: -0.001
local terms energy: -159.994237
where:
bonds (distance) C4'-P energy: -28.764
bonds (distance) P-C4' energy: -23.171
flat angles C4'-P-C4' energy: -31.956
flat angles P-C4'-P energy: -26.364
tors. eta vs tors. theta energy: -49.739
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: 4, replica: 4
=====================================
Write number: 225
Temperature: 1.050000
Total energy: -553.598374 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.598374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.760620 (E_RNA)
where:
Base-Base interactions energy: -394.474
where: short stacking energy: -153.113
Base-Backbone interact. energy: -0.001
local terms energy: -159.285754
where:
bonds (distance) C4'-P energy: -28.219
bonds (distance) P-C4' energy: -22.030
flat angles C4'-P-C4' energy: -36.274
flat angles P-C4'-P energy: -23.736
tors. eta vs tors. theta energy: -49.028
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: 5, replica: 6
=====================================
Write number: 225
Temperature: 1.100000
Total energy: -533.708072 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.708072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.782474 (E_RNA)
where:
Base-Base interactions energy: -387.982
where: short stacking energy: -146.385
Base-Backbone interact. energy: -0.008
local terms energy: -145.792290
where:
bonds (distance) C4'-P energy: -24.566
bonds (distance) P-C4' energy: -27.006
flat angles C4'-P-C4' energy: -28.804
flat angles P-C4'-P energy: -17.108
tors. eta vs tors. theta energy: -48.308
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: 1
=====================================
Write number: 225
Temperature: 1.150000
Total energy: -493.271347 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -493.271347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -493.577100 (E_RNA)
where:
Base-Base interactions energy: -356.879
where: short stacking energy: -134.878
Base-Backbone interact. energy: -0.634
local terms energy: -136.932604
where:
bonds (distance) C4'-P energy: -17.164
bonds (distance) P-C4' energy: -29.366
flat angles C4'-P-C4' energy: -27.519
flat angles P-C4'-P energy: -21.774
tors. eta vs tors. theta energy: -41.109
Dist. restrs. and SS energy: 0.306 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.868 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 225
Temperature: 1.200000
Total energy: -525.956520 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.956520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.085792 (E_RNA)
where:
Base-Base interactions energy: -383.370
where: short stacking energy: -151.729
Base-Backbone interact. energy: -0.003
local terms energy: -145.180465
where:
bonds (distance) C4'-P energy: -18.150
bonds (distance) P-C4' energy: -28.923
flat angles C4'-P-C4' energy: -28.603
flat angles P-C4'-P energy: -22.093
tors. eta vs tors. theta energy: -47.413
Dist. restrs. and SS energy: 0.129 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.468 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 225
Temperature: 1.250000
Total energy: -510.552721 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.552721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.785415 (E_RNA)
where:
Base-Base interactions energy: -374.789
where: short stacking energy: -147.645
Base-Backbone interact. energy: -0.003
local terms energy: -135.992722
where:
bonds (distance) C4'-P energy: -22.280
bonds (distance) P-C4' energy: -23.171
flat angles C4'-P-C4' energy: -29.378
flat angles P-C4'-P energy: -16.077
tors. eta vs tors. theta energy: -45.086
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: 9, replica: 8
=====================================
Write number: 225
Temperature: 1.300000
Total energy: -490.178542 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -490.178542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -490.346403 (E_RNA)
where:
Base-Base interactions energy: -366.391
where: short stacking energy: -132.858
Base-Backbone interact. energy: -0.002
local terms energy: -125.218909
where:
bonds (distance) C4'-P energy: -15.943
bonds (distance) P-C4' energy: -26.762
flat angles C4'-P-C4' energy: -24.175
flat angles P-C4'-P energy: -16.242
tors. eta vs tors. theta energy: -42.097
Dist. restrs. and SS energy: 0.168 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.266 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 225
Temperature: 1.350000
Total energy: -432.865038 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -432.865038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -435.613356 (E_RNA)
where:
Base-Base interactions energy: -311.485
where: short stacking energy: -113.946
Base-Backbone interact. energy: 0.064
local terms energy: -124.192566
where:
bonds (distance) C4'-P energy: -22.687
bonds (distance) P-C4' energy: -23.930
flat angles C4'-P-C4' energy: -24.515
flat angles P-C4'-P energy: -19.411
tors. eta vs tors. theta energy: -33.650
Dist. restrs. and SS energy: 2.748 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 226
Temperature: 0.900000
Total energy: -573.577432 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -573.577432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -574.057998 (E_RNA)
where:
Base-Base interactions energy: -402.199
where: short stacking energy: -163.516
Base-Backbone interact. energy: -0.010
local terms energy: -171.849195
where:
bonds (distance) C4'-P energy: -30.663
bonds (distance) P-C4' energy: -31.419
flat angles C4'-P-C4' energy: -34.729
flat angles P-C4'-P energy: -22.691
tors. eta vs tors. theta energy: -52.347
Dist. restrs. and SS energy: 0.481 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 226
Temperature: 0.950000
Total energy: -547.125505 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.125505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.642933 (E_RNA)
where:
Base-Base interactions energy: -383.892
where: short stacking energy: -151.104
Base-Backbone interact. energy: -0.001
local terms energy: -163.750177
where:
bonds (distance) C4'-P energy: -32.581
bonds (distance) P-C4' energy: -30.092
flat angles C4'-P-C4' energy: -30.638
flat angles P-C4'-P energy: -23.467
tors. eta vs tors. theta energy: -46.972
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: 4
=====================================
Write number: 226
Temperature: 1.000000
Total energy: -544.197543 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.197543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.420453 (E_RNA)
where:
Base-Base interactions energy: -381.402
where: short stacking energy: -151.057
Base-Backbone interact. energy: -0.230
local terms energy: -162.788915
where:
bonds (distance) C4'-P energy: -24.977
bonds (distance) P-C4' energy: -31.262
flat angles C4'-P-C4' energy: -32.724
flat angles P-C4'-P energy: -25.975
tors. eta vs tors. theta energy: -47.851
Dist. restrs. and SS energy: 0.223 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 226
Temperature: 1.050000
Total energy: -541.871629 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.871629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.924495 (E_RNA)
where:
Base-Base interactions energy: -388.856
where: short stacking energy: -154.067
Base-Backbone interact. energy: -0.002
local terms energy: -153.066684
where:
bonds (distance) C4'-P energy: -23.132
bonds (distance) P-C4' energy: -27.698
flat angles C4'-P-C4' energy: -27.406
flat angles P-C4'-P energy: -25.314
tors. eta vs tors. theta energy: -49.517
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: 1
=====================================
Write number: 226
Temperature: 1.100000
Total energy: -519.091502 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.091502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.245822 (E_RNA)
where:
Base-Base interactions energy: -376.946
where: short stacking energy: -137.643
Base-Backbone interact. energy: -0.035
local terms energy: -142.264100
where:
bonds (distance) C4'-P energy: -25.393
bonds (distance) P-C4' energy: -26.540
flat angles C4'-P-C4' energy: -22.441
flat angles P-C4'-P energy: -22.010
tors. eta vs tors. theta energy: -45.881
Dist. restrs. and SS energy: 0.154 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 226
Temperature: 1.150000
Total energy: -526.547254 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.547254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.776613 (E_RNA)
where:
Base-Base interactions energy: -381.737
where: short stacking energy: -143.494
Base-Backbone interact. energy: -0.024
local terms energy: -145.015229
where:
bonds (distance) C4'-P energy: -25.360
bonds (distance) P-C4' energy: -25.762
flat angles C4'-P-C4' energy: -28.242
flat angles P-C4'-P energy: -20.335
tors. eta vs tors. theta energy: -45.316
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: 10
=====================================
Write number: 226
Temperature: 1.200000
Total energy: -523.267865 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.267865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.445305 (E_RNA)
where:
Base-Base interactions energy: -373.348
where: short stacking energy: -139.647
Base-Backbone interact. energy: -0.289
local terms energy: -149.808285
where:
bonds (distance) C4'-P energy: -18.243
bonds (distance) P-C4' energy: -24.764
flat angles C4'-P-C4' energy: -31.166
flat angles P-C4'-P energy: -28.041
tors. eta vs tors. theta energy: -47.593
Dist. restrs. and SS energy: 0.177 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 226
Temperature: 1.250000
Total energy: -504.383057 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.383057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.499442 (E_RNA)
where:
Base-Base interactions energy: -358.473
where: short stacking energy: -133.663
Base-Backbone interact. energy: -0.188
local terms energy: -145.839121
where:
bonds (distance) C4'-P energy: -24.492
bonds (distance) P-C4' energy: -28.421
flat angles C4'-P-C4' energy: -29.979
flat angles P-C4'-P energy: -17.684
tors. eta vs tors. theta energy: -45.263
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: 9, replica: 8
=====================================
Write number: 226
Temperature: 1.300000
Total energy: -502.377380 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.377380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.020720 (E_RNA)
where:
Base-Base interactions energy: -365.099
where: short stacking energy: -146.966
Base-Backbone interact. energy: 0.005
local terms energy: -140.065356
where:
bonds (distance) C4'-P energy: -18.732
bonds (distance) P-C4' energy: -24.130
flat angles C4'-P-C4' energy: -32.351
flat angles P-C4'-P energy: -20.620
tors. eta vs tors. theta energy: -44.231
Dist. restrs. and SS energy: 0.643 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.139 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 226
Temperature: 1.350000
Total energy: -413.387901 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -413.387901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -415.197487 (E_RNA)
where:
Base-Base interactions energy: -300.474
where: short stacking energy: -112.992
Base-Backbone interact. energy: 3.258
local terms energy: -117.981446
where:
bonds (distance) C4'-P energy: -21.747
bonds (distance) P-C4' energy: -21.006
flat angles C4'-P-C4' energy: -26.443
flat angles P-C4'-P energy: -21.678
tors. eta vs tors. theta energy: -27.107
Dist. restrs. and SS energy: 1.810 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 227
Temperature: 0.900000
Total energy: -566.173946 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -566.173946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -566.445983 (E_RNA)
where:
Base-Base interactions energy: -402.837
where: short stacking energy: -160.479
Base-Backbone interact. energy: -0.006
local terms energy: -163.603260
where:
bonds (distance) C4'-P energy: -31.500
bonds (distance) P-C4' energy: -25.479
flat angles C4'-P-C4' energy: -33.125
flat angles P-C4'-P energy: -25.700
tors. eta vs tors. theta energy: -47.799
Dist. restrs. and SS energy: 0.272 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 227
Temperature: 0.950000
Total energy: -561.789911 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.789911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.124290 (E_RNA)
where:
Base-Base interactions energy: -399.555
where: short stacking energy: -159.377
Base-Backbone interact. energy: -0.001
local terms energy: -162.568587
where:
bonds (distance) C4'-P energy: -27.293
bonds (distance) P-C4' energy: -31.132
flat angles C4'-P-C4' energy: -31.672
flat angles P-C4'-P energy: -23.079
tors. eta vs tors. theta energy: -49.392
Dist. restrs. and SS energy: 0.334 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 227
Temperature: 1.000000
Total energy: -554.495854 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.495854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.771134 (E_RNA)
where:
Base-Base interactions energy: -393.815
where: short stacking energy: -158.428
Base-Backbone interact. energy: -0.002
local terms energy: -161.178998
where:
bonds (distance) C4'-P energy: -27.311
bonds (distance) P-C4' energy: -30.057
flat angles C4'-P-C4' energy: -30.765
flat angles P-C4'-P energy: -26.471
tors. eta vs tors. theta energy: -46.575
Dist. restrs. and SS energy: 0.275 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.225 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 227
Temperature: 1.050000
Total energy: -534.136592 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.136592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.649250 (E_RNA)
where:
Base-Base interactions energy: -386.171
where: short stacking energy: -154.232
Base-Backbone interact. energy: -0.143
local terms energy: -148.335633
where:
bonds (distance) C4'-P energy: -30.595
bonds (distance) P-C4' energy: -22.469
flat angles C4'-P-C4' energy: -26.881
flat angles P-C4'-P energy: -22.760
tors. eta vs tors. theta energy: -45.630
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: 9
=====================================
Write number: 227
Temperature: 1.100000
Total energy: -535.909050 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.909050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.486674 (E_RNA)
where:
Base-Base interactions energy: -380.541
where: short stacking energy: -151.974
Base-Backbone interact. energy: -0.005
local terms energy: -155.939998
where:
bonds (distance) C4'-P energy: -24.993
bonds (distance) P-C4' energy: -31.611
flat angles C4'-P-C4' energy: -33.028
flat angles P-C4'-P energy: -18.297
tors. eta vs tors. theta energy: -48.011
Dist. restrs. and SS energy: 0.578 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 227
Temperature: 1.150000
Total energy: -518.820984 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.820984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.916165 (E_RNA)
where:
Base-Base interactions energy: -365.338
where: short stacking energy: -135.167
Base-Backbone interact. energy: -0.413
local terms energy: -153.165562
where:
bonds (distance) C4'-P energy: -28.012
bonds (distance) P-C4' energy: -29.201
flat angles C4'-P-C4' energy: -30.429
flat angles P-C4'-P energy: -20.871
tors. eta vs tors. theta energy: -44.653
Dist. restrs. and SS energy: 0.095 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 227
Temperature: 1.200000
Total energy: -496.957232 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -496.957232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -497.169816 (E_RNA)
where:
Base-Base interactions energy: -362.397
where: short stacking energy: -142.760
Base-Backbone interact. energy: -0.241
local terms energy: -134.532367
where:
bonds (distance) C4'-P energy: -24.719
bonds (distance) P-C4' energy: -19.068
flat angles C4'-P-C4' energy: -27.636
flat angles P-C4'-P energy: -21.290
tors. eta vs tors. theta energy: -41.819
Dist. restrs. and SS energy: 0.213 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 227
Temperature: 1.250000
Total energy: -503.379969 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.379969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.544330 (E_RNA)
where:
Base-Base interactions energy: -359.968
where: short stacking energy: -144.031
Base-Backbone interact. energy: -0.002
local terms energy: -143.573908
where:
bonds (distance) C4'-P energy: -21.719
bonds (distance) P-C4' energy: -16.457
flat angles C4'-P-C4' energy: -35.559
flat angles P-C4'-P energy: -22.883
tors. eta vs tors. theta energy: -46.955
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: 9, replica: 8
=====================================
Write number: 227
Temperature: 1.300000
Total energy: -496.704393 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -496.704393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -497.029424 (E_RNA)
where:
Base-Base interactions energy: -359.304
where: short stacking energy: -135.261
Base-Backbone interact. energy: -0.013
local terms energy: -137.712145
where:
bonds (distance) C4'-P energy: -29.259
bonds (distance) P-C4' energy: -17.414
flat angles C4'-P-C4' energy: -28.036
flat angles P-C4'-P energy: -16.684
tors. eta vs tors. theta energy: -46.319
Dist. restrs. and SS energy: 0.325 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 227
Temperature: 1.350000
Total energy: -405.261774 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -405.261774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -411.031347 (E_RNA)
where:
Base-Base interactions energy: -288.334
where: short stacking energy: -99.824
Base-Backbone interact. energy: 0.555
local terms energy: -123.252191
where:
bonds (distance) C4'-P energy: -24.888
bonds (distance) P-C4' energy: -24.922
flat angles C4'-P-C4' energy: -25.345
flat angles P-C4'-P energy: -17.459
tors. eta vs tors. theta energy: -30.638
Dist. restrs. and SS energy: 5.770 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 228
Temperature: 0.900000
Total energy: -561.696189 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.696189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.756686 (E_RNA)
where:
Base-Base interactions energy: -401.003
where: short stacking energy: -157.883
Base-Backbone interact. energy: -0.199
local terms energy: -160.554877
where:
bonds (distance) C4'-P energy: -25.743
bonds (distance) P-C4' energy: -28.963
flat angles C4'-P-C4' energy: -33.558
flat angles P-C4'-P energy: -22.387
tors. eta vs tors. theta energy: -49.905
Dist. restrs. and SS energy: 0.060 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 228
Temperature: 0.950000
Total energy: -558.597079 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.597079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.713310 (E_RNA)
where:
Base-Base interactions energy: -395.193
where: short stacking energy: -154.351
Base-Backbone interact. energy: -0.012
local terms energy: -163.508558
where:
bonds (distance) C4'-P energy: -29.139
bonds (distance) P-C4' energy: -28.215
flat angles C4'-P-C4' energy: -34.180
flat angles P-C4'-P energy: -23.350
tors. eta vs tors. theta energy: -48.623
Dist. restrs. and SS energy: 0.116 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 228
Temperature: 1.000000
Total energy: -537.180375 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.180375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.714769 (E_RNA)
where:
Base-Base interactions energy: -380.934
where: short stacking energy: -148.978
Base-Backbone interact. energy: -0.002
local terms energy: -156.778346
where:
bonds (distance) C4'-P energy: -29.187
bonds (distance) P-C4' energy: -25.190
flat angles C4'-P-C4' energy: -32.386
flat angles P-C4'-P energy: -24.131
tors. eta vs tors. theta energy: -45.884
Dist. restrs. and SS energy: 0.534 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 228
Temperature: 1.050000
Total energy: -537.079293 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.079293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.327888 (E_RNA)
where:
Base-Base interactions energy: -390.307
where: short stacking energy: -152.583
Base-Backbone interact. energy: -0.003
local terms energy: -147.017437
where:
bonds (distance) C4'-P energy: -19.662
bonds (distance) P-C4' energy: -27.056
flat angles C4'-P-C4' energy: -31.439
flat angles P-C4'-P energy: -22.727
tors. eta vs tors. theta energy: -46.133
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: 228
Temperature: 1.100000
Total energy: -534.167130 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.167130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.804757 (E_RNA)
where:
Base-Base interactions energy: -393.271
where: short stacking energy: -161.696
Base-Backbone interact. energy: -0.293
local terms energy: -141.241325
where:
bonds (distance) C4'-P energy: -18.242
bonds (distance) P-C4' energy: -29.348
flat angles C4'-P-C4' energy: -31.341
flat angles P-C4'-P energy: -16.860
tors. eta vs tors. theta energy: -45.450
Dist. restrs. and SS energy: 0.638 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 228
Temperature: 1.150000
Total energy: -522.543494 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.543494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.146658 (E_RNA)
where:
Base-Base interactions energy: -371.942
where: short stacking energy: -151.306
Base-Backbone interact. energy: -0.226
local terms energy: -150.978673
where:
bonds (distance) C4'-P energy: -27.898
bonds (distance) P-C4' energy: -22.204
flat angles C4'-P-C4' energy: -32.022
flat angles P-C4'-P energy: -21.375
tors. eta vs tors. theta energy: -47.479
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: 6
=====================================
Write number: 228
Temperature: 1.200000
Total energy: -515.648871 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.648871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.110049 (E_RNA)
where:
Base-Base interactions energy: -375.180
where: short stacking energy: -146.958
Base-Backbone interact. energy: -0.196
local terms energy: -140.733212
where:
bonds (distance) C4'-P energy: -24.347
bonds (distance) P-C4' energy: -22.161
flat angles C4'-P-C4' energy: -30.609
flat angles P-C4'-P energy: -20.813
tors. eta vs tors. theta energy: -42.804
Dist. restrs. and SS energy: 0.461 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 228
Temperature: 1.250000
Total energy: -520.998650 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.998650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.305775 (E_RNA)
where:
Base-Base interactions energy: -370.745
where: short stacking energy: -151.149
Base-Backbone interact. energy: -0.042
local terms energy: -150.519434
where:
bonds (distance) C4'-P energy: -19.215
bonds (distance) P-C4' energy: -30.251
flat angles C4'-P-C4' energy: -34.349
flat angles P-C4'-P energy: -19.649
tors. eta vs tors. theta energy: -47.056
Dist. restrs. and SS energy: 0.307 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 228
Temperature: 1.300000
Total energy: -502.868401 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.868401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.430393 (E_RNA)
where:
Base-Base interactions energy: -361.959
where: short stacking energy: -135.115
Base-Backbone interact. energy: -0.065
local terms energy: -141.405644
where:
bonds (distance) C4'-P energy: -28.282
bonds (distance) P-C4' energy: -19.068
flat angles C4'-P-C4' energy: -29.475
flat angles P-C4'-P energy: -20.843
tors. eta vs tors. theta energy: -43.737
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: 10, replica: 5
=====================================
Write number: 228
Temperature: 1.350000
Total energy: -402.696937 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -402.696937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -405.805508 (E_RNA)
where:
Base-Base interactions energy: -283.596
where: short stacking energy: -102.912
Base-Backbone interact. energy: 5.966
local terms energy: -128.175348
where:
bonds (distance) C4'-P energy: -25.941
bonds (distance) P-C4' energy: -32.478
flat angles C4'-P-C4' energy: -21.233
flat angles P-C4'-P energy: -11.095
tors. eta vs tors. theta energy: -37.429
Dist. restrs. and SS energy: 3.109 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 229
Temperature: 0.900000
Total energy: -564.154563 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -564.154563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -564.330390 (E_RNA)
where:
Base-Base interactions energy: -402.485
where: short stacking energy: -160.910
Base-Backbone interact. energy: -0.014
local terms energy: -161.830965
where:
bonds (distance) C4'-P energy: -30.975
bonds (distance) P-C4' energy: -24.065
flat angles C4'-P-C4' energy: -31.509
flat angles P-C4'-P energy: -25.774
tors. eta vs tors. theta energy: -49.509
Dist. restrs. and SS energy: 0.176 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 229
Temperature: 0.950000
Total energy: -554.292886 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.292886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.574898 (E_RNA)
where:
Base-Base interactions energy: -392.764
where: short stacking energy: -153.018
Base-Backbone interact. energy: -0.034
local terms energy: -161.776835
where:
bonds (distance) C4'-P energy: -28.734
bonds (distance) P-C4' energy: -27.722
flat angles C4'-P-C4' energy: -33.440
flat angles P-C4'-P energy: -22.861
tors. eta vs tors. theta energy: -49.020
Dist. restrs. and SS energy: 0.282 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 229
Temperature: 1.000000
Total energy: -544.793856 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.793856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.908825 (E_RNA)
where:
Base-Base interactions energy: -388.931
where: short stacking energy: -152.433
Base-Backbone interact. energy: -0.002
local terms energy: -155.974968
where:
bonds (distance) C4'-P energy: -24.197
bonds (distance) P-C4' energy: -33.261
flat angles C4'-P-C4' energy: -33.759
flat angles P-C4'-P energy: -19.220
tors. eta vs tors. theta energy: -45.538
Dist. restrs. and SS energy: 0.115 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 229
Temperature: 1.050000
Total energy: -543.355519 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.355519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.780592 (E_RNA)
where:
Base-Base interactions energy: -392.931
where: short stacking energy: -153.494
Base-Backbone interact. energy: -0.002
local terms energy: -150.847234
where:
bonds (distance) C4'-P energy: -29.440
bonds (distance) P-C4' energy: -20.959
flat angles C4'-P-C4' energy: -30.354
flat angles P-C4'-P energy: -23.935
tors. eta vs tors. theta energy: -46.161
Dist. restrs. and SS energy: 0.425 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 229
Temperature: 1.100000
Total energy: -547.191801 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.191801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.228026 (E_RNA)
where:
Base-Base interactions energy: -389.637
where: short stacking energy: -159.491
Base-Backbone interact. energy: -0.009
local terms energy: -157.581737
where:
bonds (distance) C4'-P energy: -24.899
bonds (distance) P-C4' energy: -24.305
flat angles C4'-P-C4' energy: -35.315
flat angles P-C4'-P energy: -26.899
tors. eta vs tors. theta energy: -46.163
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: 6, replica: 9
=====================================
Write number: 229
Temperature: 1.150000
Total energy: -532.359942 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.359942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.063385 (E_RNA)
where:
Base-Base interactions energy: -380.618
where: short stacking energy: -151.568
Base-Backbone interact. energy: -0.023
local terms energy: -152.422342
where:
bonds (distance) C4'-P energy: -30.117
bonds (distance) P-C4' energy: -26.731
flat angles C4'-P-C4' energy: -31.374
flat angles P-C4'-P energy: -17.618
tors. eta vs tors. theta energy: -46.582
Dist. restrs. and SS energy: 0.703 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 229
Temperature: 1.200000
Total energy: -507.575227 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.575227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.106902 (E_RNA)
where:
Base-Base interactions energy: -364.439
where: short stacking energy: -135.368
Base-Backbone interact. energy: -0.268
local terms energy: -143.399914
where:
bonds (distance) C4'-P energy: -26.443
bonds (distance) P-C4' energy: -24.835
flat angles C4'-P-C4' energy: -31.280
flat angles P-C4'-P energy: -21.008
tors. eta vs tors. theta energy: -39.835
Dist. restrs. and SS energy: 0.532 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 229
Temperature: 1.250000
Total energy: -506.300667 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.300667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.329961 (E_RNA)
where:
Base-Base interactions energy: -363.476
where: short stacking energy: -138.799
Base-Backbone interact. energy: -0.043
local terms energy: -142.985516
where:
bonds (distance) C4'-P energy: -21.577
bonds (distance) P-C4' energy: -25.458
flat angles C4'-P-C4' energy: -28.180
flat angles P-C4'-P energy: -19.867
tors. eta vs tors. theta energy: -47.904
Dist. restrs. and SS energy: 0.029 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.175 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 229
Temperature: 1.300000
Total energy: -494.114232 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -494.114232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -494.552644 (E_RNA)
where:
Base-Base interactions energy: -360.526
where: short stacking energy: -133.309
Base-Backbone interact. energy: -0.005
local terms energy: -134.021603
where:
bonds (distance) C4'-P energy: -19.734
bonds (distance) P-C4' energy: -22.709
flat angles C4'-P-C4' energy: -31.535
flat angles P-C4'-P energy: -16.474
tors. eta vs tors. theta energy: -43.570
Dist. restrs. and SS energy: 0.438 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 229
Temperature: 1.350000
Total energy: -418.896080 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -418.896080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -420.446815 (E_RNA)
where:
Base-Base interactions energy: -319.416
where: short stacking energy: -110.553
Base-Backbone interact. energy: -0.445
local terms energy: -100.585956
where:
bonds (distance) C4'-P energy: -15.996
bonds (distance) P-C4' energy: -12.175
flat angles C4'-P-C4' energy: -19.932
flat angles P-C4'-P energy: -14.697
tors. eta vs tors. theta energy: -37.786
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: 1, replica: 7
=====================================
Write number: 230
Temperature: 0.900000
Total energy: -562.251290 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.251290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.491624 (E_RNA)
where:
Base-Base interactions energy: -398.084
where: short stacking energy: -161.351
Base-Backbone interact. energy: -0.122
local terms energy: -164.285292
where:
bonds (distance) C4'-P energy: -30.967
bonds (distance) P-C4' energy: -28.691
flat angles C4'-P-C4' energy: -32.432
flat angles P-C4'-P energy: -24.298
tors. eta vs tors. theta energy: -47.897
Dist. restrs. and SS energy: 0.240 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 230
Temperature: 0.950000
Total energy: -548.213322 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.213322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.313836 (E_RNA)
where:
Base-Base interactions energy: -389.723
where: short stacking energy: -157.773
Base-Backbone interact. energy: -0.000
local terms energy: -158.702840
where:
bonds (distance) C4'-P energy: -25.896
bonds (distance) P-C4' energy: -29.237
flat angles C4'-P-C4' energy: -33.931
flat angles P-C4'-P energy: -22.288
tors. eta vs tors. theta energy: -47.350
Dist. restrs. and SS energy: 0.101 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.112 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 230
Temperature: 1.000000
Total energy: -548.945115 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.945115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.036294 (E_RNA)
where:
Base-Base interactions energy: -401.445
where: short stacking energy: -157.418
Base-Backbone interact. energy: -0.001
local terms energy: -147.590537
where:
bonds (distance) C4'-P energy: -26.077
bonds (distance) P-C4' energy: -19.891
flat angles C4'-P-C4' energy: -33.209
flat angles P-C4'-P energy: -22.718
tors. eta vs tors. theta energy: -45.694
Dist. restrs. and SS energy: 0.091 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 230
Temperature: 1.050000
Total energy: -550.725209 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.725209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.026408 (E_RNA)
where:
Base-Base interactions energy: -389.430
where: short stacking energy: -156.686
Base-Backbone interact. energy: -0.001
local terms energy: -161.995988
where:
bonds (distance) C4'-P energy: -29.849
bonds (distance) P-C4' energy: -25.461
flat angles C4'-P-C4' energy: -32.536
flat angles P-C4'-P energy: -24.428
tors. eta vs tors. theta energy: -49.722
Dist. restrs. and SS energy: 0.301 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.401 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 230
Temperature: 1.100000
Total energy: -523.931361 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.931361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.196076 (E_RNA)
where:
Base-Base interactions energy: -382.478
where: short stacking energy: -149.580
Base-Backbone interact. energy: -0.272
local terms energy: -141.446363
where:
bonds (distance) C4'-P energy: -24.089
bonds (distance) P-C4' energy: -16.047
flat angles C4'-P-C4' energy: -27.394
flat angles P-C4'-P energy: -26.323
tors. eta vs tors. theta energy: -47.593
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: 10
=====================================
Write number: 230
Temperature: 1.150000
Total energy: -520.269168 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.269168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.776901 (E_RNA)
where:
Base-Base interactions energy: -376.393
where: short stacking energy: -148.502
Base-Backbone interact. energy: -0.271
local terms energy: -144.113711
where:
bonds (distance) C4'-P energy: -23.851
bonds (distance) P-C4' energy: -28.830
flat angles C4'-P-C4' energy: -23.479
flat angles P-C4'-P energy: -22.618
tors. eta vs tors. theta energy: -45.335
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: 8
=====================================
Write number: 230
Temperature: 1.200000
Total energy: -532.349128 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.349128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.737603 (E_RNA)
where:
Base-Base interactions energy: -377.861
where: short stacking energy: -150.340
Base-Backbone interact. energy: -0.589
local terms energy: -154.367169
where:
bonds (distance) C4'-P energy: -26.776
bonds (distance) P-C4' energy: -27.847
flat angles C4'-P-C4' energy: -32.288
flat angles P-C4'-P energy: -21.894
tors. eta vs tors. theta energy: -45.562
Dist. restrs. and SS energy: 0.388 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.079 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 230
Temperature: 1.250000
Total energy: -514.845624 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.845624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.202402 (E_RNA)
where:
Base-Base interactions energy: -367.023
where: short stacking energy: -139.627
Base-Backbone interact. energy: -0.001
local terms energy: -148.177892
where:
bonds (distance) C4'-P energy: -26.141
bonds (distance) P-C4' energy: -24.969
flat angles C4'-P-C4' energy: -30.781
flat angles P-C4'-P energy: -21.711
tors. eta vs tors. theta energy: -44.575
Dist. restrs. and SS energy: 0.357 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 230
Temperature: 1.300000
Total energy: -502.653796 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.653796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.299356 (E_RNA)
where:
Base-Base interactions energy: -363.906
where: short stacking energy: -141.004
Base-Backbone interact. energy: -0.025
local terms energy: -139.368588
where:
bonds (distance) C4'-P energy: -23.086
bonds (distance) P-C4' energy: -24.985
flat angles C4'-P-C4' energy: -30.110
flat angles P-C4'-P energy: -20.520
tors. eta vs tors. theta energy: -40.667
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: 10, replica: 5
=====================================
Write number: 230
Temperature: 1.350000
Total energy: -425.912276 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -425.912276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -428.511829 (E_RNA)
where:
Base-Base interactions energy: -300.152
where: short stacking energy: -103.471
Base-Backbone interact. energy: 0.529
local terms energy: -128.888666
where:
bonds (distance) C4'-P energy: -25.256
bonds (distance) P-C4' energy: -27.655
flat angles C4'-P-C4' energy: -22.944
flat angles P-C4'-P energy: -19.949
tors. eta vs tors. theta energy: -33.084
Dist. restrs. and SS energy: 2.600 (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: 231
Temperature: 0.900000
Total energy: -566.052752 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -566.052752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -566.088085 (E_RNA)
where:
Base-Base interactions energy: -399.817
where: short stacking energy: -159.374
Base-Backbone interact. energy: -0.006
local terms energy: -166.265600
where:
bonds (distance) C4'-P energy: -31.140
bonds (distance) P-C4' energy: -29.759
flat angles C4'-P-C4' energy: -30.976
flat angles P-C4'-P energy: -25.486
tors. eta vs tors. theta energy: -48.905
Dist. restrs. and SS energy: 0.035 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 231
Temperature: 0.950000
Total energy: -556.337336 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.337336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.503312 (E_RNA)
where:
Base-Base interactions energy: -399.066
where: short stacking energy: -156.412
Base-Backbone interact. energy: -0.006
local terms energy: -157.430923
where:
bonds (distance) C4'-P energy: -28.142
bonds (distance) P-C4' energy: -24.983
flat angles C4'-P-C4' energy: -31.516
flat angles P-C4'-P energy: -22.515
tors. eta vs tors. theta energy: -50.275
Dist. restrs. and SS energy: 0.166 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 231
Temperature: 1.000000
Total energy: -548.893771 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.893771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.134802 (E_RNA)
where:
Base-Base interactions energy: -389.939
where: short stacking energy: -153.347
Base-Backbone interact. energy: -0.002
local terms energy: -159.594092
where:
bonds (distance) C4'-P energy: -21.482
bonds (distance) P-C4' energy: -33.173
flat angles C4'-P-C4' energy: -31.216
flat angles P-C4'-P energy: -24.994
tors. eta vs tors. theta energy: -48.729
Dist. restrs. and SS energy: 0.241 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.400 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 231
Temperature: 1.050000
Total energy: -530.347062 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.347062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.676871 (E_RNA)
where:
Base-Base interactions energy: -385.500
where: short stacking energy: -147.795
Base-Backbone interact. energy: -0.011
local terms energy: -145.513138
where:
bonds (distance) C4'-P energy: -23.976
bonds (distance) P-C4' energy: -21.941
flat angles C4'-P-C4' energy: -26.667
flat angles P-C4'-P energy: -24.882
tors. eta vs tors. theta energy: -48.047
Dist. restrs. and SS energy: 0.330 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.347 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 231
Temperature: 1.100000
Total energy: -535.214146 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.214146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.471510 (E_RNA)
where:
Base-Base interactions energy: -387.496
where: short stacking energy: -153.310
Base-Backbone interact. energy: -0.003
local terms energy: -147.972633
where:
bonds (distance) C4'-P energy: -24.487
bonds (distance) P-C4' energy: -25.982
flat angles C4'-P-C4' energy: -31.618
flat angles P-C4'-P energy: -20.899
tors. eta vs tors. theta energy: -44.986
Dist. restrs. and SS energy: 0.257 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 231
Temperature: 1.150000
Total energy: -516.790543 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.790543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.236692 (E_RNA)
where:
Base-Base interactions energy: -370.859
where: short stacking energy: -147.282
Base-Backbone interact. energy: -0.003
local terms energy: -146.374230
where:
bonds (distance) C4'-P energy: -28.259
bonds (distance) P-C4' energy: -23.046
flat angles C4'-P-C4' energy: -26.948
flat angles P-C4'-P energy: -24.525
tors. eta vs tors. theta energy: -43.596
Dist. restrs. and SS energy: 0.446 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 231
Temperature: 1.200000
Total energy: -517.358958 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.358958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.920821 (E_RNA)
where:
Base-Base interactions energy: -374.329
where: short stacking energy: -152.556
Base-Backbone interact. energy: -0.003
local terms energy: -143.643005
where:
bonds (distance) C4'-P energy: -19.619
bonds (distance) P-C4' energy: -20.932
flat angles C4'-P-C4' energy: -32.810
flat angles P-C4'-P energy: -23.872
tors. eta vs tors. theta energy: -46.409
Dist. restrs. and SS energy: 0.562 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.054 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 231
Temperature: 1.250000
Total energy: -501.713950 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.713950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.179407 (E_RNA)
where:
Base-Base interactions energy: -369.532
where: short stacking energy: -141.365
Base-Backbone interact. energy: -0.015
local terms energy: -132.632547
where:
bonds (distance) C4'-P energy: -21.095
bonds (distance) P-C4' energy: -24.570
flat angles C4'-P-C4' energy: -26.863
flat angles P-C4'-P energy: -15.877
tors. eta vs tors. theta energy: -44.227
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: 9, replica: 6
=====================================
Write number: 231
Temperature: 1.300000
Total energy: -486.820109 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -486.820109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -487.270624 (E_RNA)
where:
Base-Base interactions energy: -353.336
where: short stacking energy: -130.259
Base-Backbone interact. energy: -0.024
local terms energy: -133.910982
where:
bonds (distance) C4'-P energy: -23.605
bonds (distance) P-C4' energy: -29.872
flat angles C4'-P-C4' energy: -26.287
flat angles P-C4'-P energy: -8.568
tors. eta vs tors. theta energy: -45.579
Dist. restrs. and SS energy: 0.451 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 231
Temperature: 1.350000
Total energy: -423.817296 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -423.817296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -425.453441 (E_RNA)
where:
Base-Base interactions energy: -315.200
where: short stacking energy: -120.484
Base-Backbone interact. energy: 0.833
local terms energy: -111.086426
where:
bonds (distance) C4'-P energy: -21.341
bonds (distance) P-C4' energy: -22.141
flat angles C4'-P-C4' energy: -14.188
flat angles P-C4'-P energy: -19.446
tors. eta vs tors. theta energy: -33.970
Dist. restrs. and SS energy: 1.636 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 232
Temperature: 0.900000
Total energy: -568.436220 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -568.436220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -568.635718 (E_RNA)
where:
Base-Base interactions energy: -401.818
where: short stacking energy: -160.420
Base-Backbone interact. energy: -0.127
local terms energy: -166.690650
where:
bonds (distance) C4'-P energy: -33.615
bonds (distance) P-C4' energy: -26.583
flat angles C4'-P-C4' energy: -34.257
flat angles P-C4'-P energy: -23.749
tors. eta vs tors. theta energy: -48.487
Dist. restrs. and SS energy: 0.199 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 232
Temperature: 0.950000
Total energy: -549.847406 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.847406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.247595 (E_RNA)
where:
Base-Base interactions energy: -388.502
where: short stacking energy: -146.817
Base-Backbone interact. energy: -0.068
local terms energy: -161.677731
where:
bonds (distance) C4'-P energy: -27.275
bonds (distance) P-C4' energy: -31.742
flat angles C4'-P-C4' energy: -34.426
flat angles P-C4'-P energy: -24.292
tors. eta vs tors. theta energy: -43.943
Dist. restrs. and SS energy: 0.400 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 232
Temperature: 1.000000
Total energy: -557.315766 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.315766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.485172 (E_RNA)
where:
Base-Base interactions energy: -395.217
where: short stacking energy: -157.549
Base-Backbone interact. energy: -0.003
local terms energy: -162.265484
where:
bonds (distance) C4'-P energy: -25.933
bonds (distance) P-C4' energy: -26.926
flat angles C4'-P-C4' energy: -33.480
flat angles P-C4'-P energy: -26.406
tors. eta vs tors. theta energy: -49.521
Dist. restrs. and SS energy: 0.169 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 232
Temperature: 1.050000
Total energy: -541.736148 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.736148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.027596 (E_RNA)
where:
Base-Base interactions energy: -388.309
where: short stacking energy: -155.198
Base-Backbone interact. energy: -0.122
local terms energy: -154.377536
where:
bonds (distance) C4'-P energy: -28.363
bonds (distance) P-C4' energy: -24.932
flat angles C4'-P-C4' energy: -33.932
flat angles P-C4'-P energy: -21.055
tors. eta vs tors. theta energy: -46.095
Dist. restrs. and SS energy: 0.291 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.781 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 232
Temperature: 1.100000
Total energy: -540.166286 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.166286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.516586 (E_RNA)
where:
Base-Base interactions energy: -386.754
where: short stacking energy: -154.203
Base-Backbone interact. energy: -0.002
local terms energy: -155.041197
where:
bonds (distance) C4'-P energy: -26.380
bonds (distance) P-C4' energy: -28.046
flat angles C4'-P-C4' energy: -30.369
flat angles P-C4'-P energy: -21.097
tors. eta vs tors. theta energy: -49.149
Dist. restrs. and SS energy: 0.350 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.281 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 232
Temperature: 1.150000
Total energy: -528.687089 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.687089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.891087 (E_RNA)
where:
Base-Base interactions energy: -377.525
where: short stacking energy: -146.326
Base-Backbone interact. energy: -0.311
local terms energy: -151.055142
where:
bonds (distance) C4'-P energy: -24.773
bonds (distance) P-C4' energy: -25.885
flat angles C4'-P-C4' energy: -30.512
flat angles P-C4'-P energy: -23.972
tors. eta vs tors. theta energy: -45.913
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: 2
=====================================
Write number: 232
Temperature: 1.200000
Total energy: -515.773850 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.773850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.227643 (E_RNA)
where:
Base-Base interactions energy: -382.138
where: short stacking energy: -151.008
Base-Backbone interact. energy: -0.083
local terms energy: -134.007391
where:
bonds (distance) C4'-P energy: -15.156
bonds (distance) P-C4' energy: -19.224
flat angles C4'-P-C4' energy: -30.730
flat angles P-C4'-P energy: -23.366
tors. eta vs tors. theta energy: -45.532
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: 8, replica: 8
=====================================
Write number: 232
Temperature: 1.250000
Total energy: -520.811023 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.811023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.893591 (E_RNA)
where:
Base-Base interactions energy: -376.469
where: short stacking energy: -144.165
Base-Backbone interact. energy: -0.737
local terms energy: -145.291866
where:
bonds (distance) C4'-P energy: -18.077
bonds (distance) P-C4' energy: -24.262
flat angles C4'-P-C4' energy: -30.471
flat angles P-C4'-P energy: -24.255
tors. eta vs tors. theta energy: -48.227
Dist. restrs. and SS energy: 0.083 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.605 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 232
Temperature: 1.300000
Total energy: -430.046559 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -430.046559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -432.693301 (E_RNA)
where:
Base-Base interactions energy: -319.457
where: short stacking energy: -112.572
Base-Backbone interact. energy: -0.089
local terms energy: -113.147107
where:
bonds (distance) C4'-P energy: -27.823
bonds (distance) P-C4' energy: -19.511
flat angles C4'-P-C4' energy: -23.759
flat angles P-C4'-P energy: -10.718
tors. eta vs tors. theta energy: -31.337
Dist. restrs. and SS energy: 2.647 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 232
Temperature: 1.350000
Total energy: -482.567592 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -482.567592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -483.193317 (E_RNA)
where:
Base-Base interactions energy: -350.460
where: short stacking energy: -135.166
Base-Backbone interact. energy: -0.016
local terms energy: -132.717388
where:
bonds (distance) C4'-P energy: -22.871
bonds (distance) P-C4' energy: -19.912
flat angles C4'-P-C4' energy: -28.644
flat angles P-C4'-P energy: -18.361
tors. eta vs tors. theta energy: -42.929
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: 7
=====================================
Write number: 233
Temperature: 0.900000
Total energy: -556.571009 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.571009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.745526 (E_RNA)
where:
Base-Base interactions energy: -396.570
where: short stacking energy: -162.833
Base-Backbone interact. energy: -0.002
local terms energy: -160.173008
where:
bonds (distance) C4'-P energy: -27.507
bonds (distance) P-C4' energy: -29.562
flat angles C4'-P-C4' energy: -32.769
flat angles P-C4'-P energy: -23.610
tors. eta vs tors. theta energy: -46.726
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: 3
=====================================
Write number: 233
Temperature: 0.950000
Total energy: -551.486573 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.486573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.577650 (E_RNA)
where:
Base-Base interactions energy: -391.364
where: short stacking energy: -150.790
Base-Backbone interact. energy: -0.291
local terms energy: -159.923086
where:
bonds (distance) C4'-P energy: -26.901
bonds (distance) P-C4' energy: -30.392
flat angles C4'-P-C4' energy: -30.346
flat angles P-C4'-P energy: -26.138
tors. eta vs tors. theta energy: -46.146
Dist. restrs. and SS energy: 0.091 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 233
Temperature: 1.000000
Total energy: -559.860990 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.860990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.942386 (E_RNA)
where:
Base-Base interactions energy: -400.534
where: short stacking energy: -158.392
Base-Backbone interact. energy: -0.002
local terms energy: -159.406529
where:
bonds (distance) C4'-P energy: -22.037
bonds (distance) P-C4' energy: -28.671
flat angles C4'-P-C4' energy: -33.661
flat angles P-C4'-P energy: -24.741
tors. eta vs tors. theta energy: -50.297
Dist. restrs. and SS energy: 0.081 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 233
Temperature: 1.050000
Total energy: -536.947383 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.947383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.057477 (E_RNA)
where:
Base-Base interactions energy: -381.741
where: short stacking energy: -147.859
Base-Backbone interact. energy: -0.252
local terms energy: -155.064103
where:
bonds (distance) C4'-P energy: -21.291
bonds (distance) P-C4' energy: -31.085
flat angles C4'-P-C4' energy: -28.883
flat angles P-C4'-P energy: -25.616
tors. eta vs tors. theta energy: -48.189
Dist. restrs. and SS energy: 0.110 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 233
Temperature: 1.100000
Total energy: -535.920447 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.920447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.291057 (E_RNA)
where:
Base-Base interactions energy: -379.405
where: short stacking energy: -148.598
Base-Backbone interact. energy: 0.153
local terms energy: -157.495699
where:
bonds (distance) C4'-P energy: -27.237
bonds (distance) P-C4' energy: -23.372
flat angles C4'-P-C4' energy: -33.440
flat angles P-C4'-P energy: -24.405
tors. eta vs tors. theta energy: -49.040
Dist. restrs. and SS energy: 0.371 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.457 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 233
Temperature: 1.150000
Total energy: -520.187399 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.187399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.481656 (E_RNA)
where:
Base-Base interactions energy: -372.877
where: short stacking energy: -142.698
Base-Backbone interact. energy: -0.005
local terms energy: -148.647359
where:
bonds (distance) C4'-P energy: -21.379
bonds (distance) P-C4' energy: -31.851
flat angles C4'-P-C4' energy: -27.788
flat angles P-C4'-P energy: -22.504
tors. eta vs tors. theta energy: -45.126
Dist. restrs. and SS energy: 0.294 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.047 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 233
Temperature: 1.200000
Total energy: -513.214080 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.214080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.675649 (E_RNA)
where:
Base-Base interactions energy: -374.489
where: short stacking energy: -151.213
Base-Backbone interact. energy: -0.008
local terms energy: -139.179098
where:
bonds (distance) C4'-P energy: -20.351
bonds (distance) P-C4' energy: -22.172
flat angles C4'-P-C4' energy: -30.190
flat angles P-C4'-P energy: -21.177
tors. eta vs tors. theta energy: -45.289
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: 8, replica: 5
=====================================
Write number: 233
Temperature: 1.250000
Total energy: -443.833027 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -443.833027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -446.530341 (E_RNA)
where:
Base-Base interactions energy: -313.931
where: short stacking energy: -120.886
Base-Backbone interact. energy: 0.463
local terms energy: -133.062221
where:
bonds (distance) C4'-P energy: -26.470
bonds (distance) P-C4' energy: -24.575
flat angles C4'-P-C4' energy: -25.561
flat angles P-C4'-P energy: -20.032
tors. eta vs tors. theta energy: -36.424
Dist. restrs. and SS energy: 2.697 (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: 8
=====================================
Write number: 233
Temperature: 1.300000
Total energy: -506.073202 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.073202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.624413 (E_RNA)
where:
Base-Base interactions energy: -353.371
where: short stacking energy: -136.138
Base-Backbone interact. energy: -0.001
local terms energy: -153.252317
where:
bonds (distance) C4'-P energy: -28.789
bonds (distance) P-C4' energy: -26.899
flat angles C4'-P-C4' energy: -28.077
flat angles P-C4'-P energy: -25.069
tors. eta vs tors. theta energy: -44.418
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: 233
Temperature: 1.350000
Total energy: -482.244393 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -482.244393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -482.914707 (E_RNA)
where:
Base-Base interactions energy: -350.852
where: short stacking energy: -134.560
Base-Backbone interact. energy: -0.035
local terms energy: -132.027727
where:
bonds (distance) C4'-P energy: -22.579
bonds (distance) P-C4' energy: -18.900
flat angles C4'-P-C4' energy: -26.937
flat angles P-C4'-P energy: -20.724
tors. eta vs tors. theta energy: -42.888
Dist. restrs. and SS energy: 0.670 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 234
Temperature: 0.900000
Total energy: -558.129667 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.129667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.205479 (E_RNA)
where:
Base-Base interactions energy: -403.387
where: short stacking energy: -160.197
Base-Backbone interact. energy: -0.007
local terms energy: -154.810772
where:
bonds (distance) C4'-P energy: -20.577
bonds (distance) P-C4' energy: -30.966
flat angles C4'-P-C4' energy: -33.326
flat angles P-C4'-P energy: -22.693
tors. eta vs tors. theta energy: -47.249
Dist. restrs. and SS energy: 0.076 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 234
Temperature: 0.950000
Total energy: -560.231427 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.231427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.371486 (E_RNA)
where:
Base-Base interactions energy: -397.424
where: short stacking energy: -153.621
Base-Backbone interact. energy: -0.161
local terms energy: -162.786436
where:
bonds (distance) C4'-P energy: -32.862
bonds (distance) P-C4' energy: -28.045
flat angles C4'-P-C4' energy: -29.982
flat angles P-C4'-P energy: -23.923
tors. eta vs tors. theta energy: -47.974
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: 9
=====================================
Write number: 234
Temperature: 1.000000
Total energy: -561.848555 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.848555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.930486 (E_RNA)
where:
Base-Base interactions energy: -392.127
where: short stacking energy: -152.443
Base-Backbone interact. energy: -0.001
local terms energy: -169.802143
where:
bonds (distance) C4'-P energy: -30.387
bonds (distance) P-C4' energy: -34.196
flat angles C4'-P-C4' energy: -28.230
flat angles P-C4'-P energy: -27.944
tors. eta vs tors. theta energy: -49.045
Dist. restrs. and SS energy: 0.082 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 234
Temperature: 1.050000
Total energy: -538.919056 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.919056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.690850 (E_RNA)
where:
Base-Base interactions energy: -379.347
where: short stacking energy: -149.310
Base-Backbone interact. energy: -0.239
local terms energy: -160.105198
where:
bonds (distance) C4'-P energy: -21.730
bonds (distance) P-C4' energy: -30.308
flat angles C4'-P-C4' energy: -33.732
flat angles P-C4'-P energy: -23.976
tors. eta vs tors. theta energy: -50.359
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: 4
=====================================
Write number: 234
Temperature: 1.100000
Total energy: -528.527045 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.527045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.634147 (E_RNA)
where:
Base-Base interactions energy: -379.013
where: short stacking energy: -149.495
Base-Backbone interact. energy: -0.380
local terms energy: -149.305918
where:
bonds (distance) C4'-P energy: -22.206
bonds (distance) P-C4' energy: -26.252
flat angles C4'-P-C4' energy: -33.061
flat angles P-C4'-P energy: -18.936
tors. eta vs tors. theta energy: -48.852
Dist. restrs. and SS energy: 0.107 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.065 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 234
Temperature: 1.150000
Total energy: -518.849953 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.849953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.281696 (E_RNA)
where:
Base-Base interactions energy: -373.141
where: short stacking energy: -141.859
Base-Backbone interact. energy: -0.122
local terms energy: -146.018571
where:
bonds (distance) C4'-P energy: -23.473
bonds (distance) P-C4' energy: -24.951
flat angles C4'-P-C4' energy: -28.013
flat angles P-C4'-P energy: -22.553
tors. eta vs tors. theta energy: -47.027
Dist. restrs. and SS energy: 0.432 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 234
Temperature: 1.200000
Total energy: -459.177097 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -459.177097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -461.318492 (E_RNA)
where:
Base-Base interactions energy: -333.765
where: short stacking energy: -120.541
Base-Backbone interact. energy: 0.669
local terms energy: -128.222298
where:
bonds (distance) C4'-P energy: -21.093
bonds (distance) P-C4' energy: -27.430
flat angles C4'-P-C4' energy: -29.795
flat angles P-C4'-P energy: -13.509
tors. eta vs tors. theta energy: -36.396
Dist. restrs. and SS energy: 2.141 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 234
Temperature: 1.250000
Total energy: -498.933562 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -498.933562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.426512 (E_RNA)
where:
Base-Base interactions energy: -362.836
where: short stacking energy: -136.104
Base-Backbone interact. energy: 1.176
local terms energy: -139.274570
where:
bonds (distance) C4'-P energy: -16.996
bonds (distance) P-C4' energy: -30.265
flat angles C4'-P-C4' energy: -28.678
flat angles P-C4'-P energy: -23.537
tors. eta vs tors. theta energy: -39.798
Dist. restrs. and SS energy: 0.493 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.508 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 234
Temperature: 1.300000
Total energy: -488.921578 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -488.921578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -489.166260 (E_RNA)
where:
Base-Base interactions energy: -359.016
where: short stacking energy: -138.790
Base-Backbone interact. energy: -0.046
local terms energy: -130.957485
where:
bonds (distance) C4'-P energy: -20.640
bonds (distance) P-C4' energy: -23.084
flat angles C4'-P-C4' energy: -25.366
flat angles P-C4'-P energy: -16.504
tors. eta vs tors. theta energy: -45.365
Dist. restrs. and SS energy: 0.245 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.852 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 234
Temperature: 1.350000
Total energy: -502.515222 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.515222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.162835 (E_RNA)
where:
Base-Base interactions energy: -363.919
where: short stacking energy: -141.854
Base-Backbone interact. energy: -0.024
local terms energy: -139.220163
where:
bonds (distance) C4'-P energy: -21.455
bonds (distance) P-C4' energy: -25.305
flat angles C4'-P-C4' energy: -28.507
flat angles P-C4'-P energy: -18.139
tors. eta vs tors. theta energy: -45.814
Dist. restrs. and SS energy: 0.648 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 235
Temperature: 0.900000
Total energy: -564.865157 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -564.865157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.012573 (E_RNA)
where:
Base-Base interactions energy: -403.100
where: short stacking energy: -161.942
Base-Backbone interact. energy: -0.280
local terms energy: -161.632398
where:
bonds (distance) C4'-P energy: -23.828
bonds (distance) P-C4' energy: -27.903
flat angles C4'-P-C4' energy: -35.618
flat angles P-C4'-P energy: -23.476
tors. eta vs tors. theta energy: -50.807
Dist. restrs. and SS energy: 0.147 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 235
Temperature: 0.950000
Total energy: -546.769321 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.769321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.832418 (E_RNA)
where:
Base-Base interactions energy: -398.229
where: short stacking energy: -158.548
Base-Backbone interact. energy: -0.019
local terms energy: -148.957152
where:
bonds (distance) C4'-P energy: -26.219
bonds (distance) P-C4' energy: -27.873
flat angles C4'-P-C4' energy: -29.942
flat angles P-C4'-P energy: -17.351
tors. eta vs tors. theta energy: -47.571
Dist. restrs. and SS energy: 0.063 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.373 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 235
Temperature: 1.000000
Total energy: -547.427821 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.427821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.742916 (E_RNA)
where:
Base-Base interactions energy: -381.962
where: short stacking energy: -150.709
Base-Backbone interact. energy: -0.009
local terms energy: -165.772045
where:
bonds (distance) C4'-P energy: -26.255
bonds (distance) P-C4' energy: -34.331
flat angles C4'-P-C4' energy: -33.454
flat angles P-C4'-P energy: -23.497
tors. eta vs tors. theta energy: -48.235
Dist. restrs. and SS energy: 0.315 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 235
Temperature: 1.050000
Total energy: -539.137730 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.137730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.058478 (E_RNA)
where:
Base-Base interactions energy: -384.091
where: short stacking energy: -152.811
Base-Backbone interact. energy: -0.244
local terms energy: -155.863909
where:
bonds (distance) C4'-P energy: -24.097
bonds (distance) P-C4' energy: -25.801
flat angles C4'-P-C4' energy: -32.106
flat angles P-C4'-P energy: -24.243
tors. eta vs tors. theta energy: -49.617
Dist. restrs. and SS energy: 0.921 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.140 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 235
Temperature: 1.100000
Total energy: -527.363870 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.363870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.524097 (E_RNA)
where:
Base-Base interactions energy: -373.730
where: short stacking energy: -137.782
Base-Backbone interact. energy: 1.814
local terms energy: -155.608597
where:
bonds (distance) C4'-P energy: -30.253
bonds (distance) P-C4' energy: -29.659
flat angles C4'-P-C4' energy: -26.191
flat angles P-C4'-P energy: -25.061
tors. eta vs tors. theta energy: -44.444
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: 2
=====================================
Write number: 235
Temperature: 1.150000
Total energy: -511.947461 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.947461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.158988 (E_RNA)
where:
Base-Base interactions energy: -360.660
where: short stacking energy: -138.119
Base-Backbone interact. energy: -0.576
local terms energy: -150.923050
where:
bonds (distance) C4'-P energy: -23.100
bonds (distance) P-C4' energy: -26.764
flat angles C4'-P-C4' energy: -31.348
flat angles P-C4'-P energy: -24.804
tors. eta vs tors. theta energy: -44.907
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: 235
Temperature: 1.200000
Total energy: -444.315588 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -444.315588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -445.684827 (E_RNA)
where:
Base-Base interactions energy: -325.447
where: short stacking energy: -127.838
Base-Backbone interact. energy: -0.184
local terms energy: -120.054359
where:
bonds (distance) C4'-P energy: -18.105
bonds (distance) P-C4' energy: -29.787
flat angles C4'-P-C4' energy: -26.170
flat angles P-C4'-P energy: -10.126
tors. eta vs tors. theta energy: -35.867
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: 8, replica: 6
=====================================
Write number: 235
Temperature: 1.250000
Total energy: -503.490837 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.490837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.876192 (E_RNA)
where:
Base-Base interactions energy: -356.941
where: short stacking energy: -138.416
Base-Backbone interact. energy: -0.039
local terms energy: -146.895994
where:
bonds (distance) C4'-P energy: -23.882
bonds (distance) P-C4' energy: -28.160
flat angles C4'-P-C4' energy: -29.442
flat angles P-C4'-P energy: -21.342
tors. eta vs tors. theta energy: -44.070
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: 9, replica: 10
=====================================
Write number: 235
Temperature: 1.300000
Total energy: -480.341077 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -480.341077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -480.676547 (E_RNA)
where:
Base-Base interactions energy: -348.727
where: short stacking energy: -132.956
Base-Backbone interact. energy: -0.091
local terms energy: -131.858294
where:
bonds (distance) C4'-P energy: -23.681
bonds (distance) P-C4' energy: -23.396
flat angles C4'-P-C4' energy: -26.444
flat angles P-C4'-P energy: -18.088
tors. eta vs tors. theta energy: -40.249
Dist. restrs. and SS energy: 0.335 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 235
Temperature: 1.350000
Total energy: -498.194189 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -498.194189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -498.760945 (E_RNA)
where:
Base-Base interactions energy: -355.321
where: short stacking energy: -134.107
Base-Backbone interact. energy: -0.090
local terms energy: -143.349769
where:
bonds (distance) C4'-P energy: -27.373
bonds (distance) P-C4' energy: -25.056
flat angles C4'-P-C4' energy: -28.788
flat angles P-C4'-P energy: -18.206
tors. eta vs tors. theta energy: -43.927
Dist. restrs. and SS energy: 0.567 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 236
Temperature: 0.900000
Total energy: -564.942805 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -564.942805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.096758 (E_RNA)
where:
Base-Base interactions energy: -402.065
where: short stacking energy: -162.924
Base-Backbone interact. energy: -0.002
local terms energy: -163.028997
where:
bonds (distance) C4'-P energy: -32.611
bonds (distance) P-C4' energy: -28.658
flat angles C4'-P-C4' energy: -30.493
flat angles P-C4'-P energy: -19.967
tors. eta vs tors. theta energy: -51.300
Dist. restrs. and SS energy: 0.154 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 236
Temperature: 0.950000
Total energy: -552.702948 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.702948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.849718 (E_RNA)
where:
Base-Base interactions energy: -391.477
where: short stacking energy: -153.637
Base-Backbone interact. energy: -0.171
local terms energy: -161.499858
where:
bonds (distance) C4'-P energy: -24.430
bonds (distance) P-C4' energy: -29.119
flat angles C4'-P-C4' energy: -35.106
flat angles P-C4'-P energy: -23.969
tors. eta vs tors. theta energy: -48.875
Dist. restrs. and SS energy: 0.147 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.298 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 236
Temperature: 1.000000
Total energy: -544.683716 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.683716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.174114 (E_RNA)
where:
Base-Base interactions energy: -386.600
where: short stacking energy: -155.002
Base-Backbone interact. energy: -0.013
local terms energy: -158.977866
where:
bonds (distance) C4'-P energy: -29.033
bonds (distance) P-C4' energy: -28.033
flat angles C4'-P-C4' energy: -31.921
flat angles P-C4'-P energy: -23.717
tors. eta vs tors. theta energy: -46.273
Dist. restrs. and SS energy: 0.490 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.417 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 236
Temperature: 1.050000
Total energy: -545.717517 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.717517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.299527 (E_RNA)
where:
Base-Base interactions energy: -384.910
where: short stacking energy: -151.338
Base-Backbone interact. energy: -0.003
local terms energy: -161.386972
where:
bonds (distance) C4'-P energy: -29.931
bonds (distance) P-C4' energy: -31.000
flat angles C4'-P-C4' energy: -32.671
flat angles P-C4'-P energy: -20.167
tors. eta vs tors. theta energy: -47.618
Dist. restrs. and SS energy: 0.582 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 236
Temperature: 1.100000
Total energy: -529.148644 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.148644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.510093 (E_RNA)
where:
Base-Base interactions energy: -383.950
where: short stacking energy: -153.409
Base-Backbone interact. energy: -0.240
local terms energy: -145.320531
where:
bonds (distance) C4'-P energy: -23.836
bonds (distance) P-C4' energy: -24.237
flat angles C4'-P-C4' energy: -32.465
flat angles P-C4'-P energy: -20.954
tors. eta vs tors. theta energy: -43.829
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: 1
=====================================
Write number: 236
Temperature: 1.150000
Total energy: -522.682884 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.682884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.979540 (E_RNA)
where:
Base-Base interactions energy: -381.383
where: short stacking energy: -144.941
Base-Backbone interact. energy: -0.163
local terms energy: -141.433551
where:
bonds (distance) C4'-P energy: -21.697
bonds (distance) P-C4' energy: -23.193
flat angles C4'-P-C4' energy: -26.951
flat angles P-C4'-P energy: -22.580
tors. eta vs tors. theta energy: -47.013
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: 6
=====================================
Write number: 236
Temperature: 1.200000
Total energy: -514.620363 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.620363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.964010 (E_RNA)
where:
Base-Base interactions energy: -367.246
where: short stacking energy: -144.234
Base-Backbone interact. energy: -0.001
local terms energy: -147.716960
where:
bonds (distance) C4'-P energy: -19.012
bonds (distance) P-C4' energy: -32.798
flat angles C4'-P-C4' energy: -29.049
flat angles P-C4'-P energy: -20.123
tors. eta vs tors. theta energy: -46.736
Dist. restrs. and SS energy: 0.344 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 236
Temperature: 1.250000
Total energy: -438.429538 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -438.429538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -439.860321 (E_RNA)
where:
Base-Base interactions energy: -324.521
where: short stacking energy: -123.279
Base-Backbone interact. energy: 0.014
local terms energy: -115.354003
where:
bonds (distance) C4'-P energy: -22.583
bonds (distance) P-C4' energy: -18.598
flat angles C4'-P-C4' energy: -24.166
flat angles P-C4'-P energy: -15.431
tors. eta vs tors. theta energy: -34.576
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: 9, replica: 10
=====================================
Write number: 236
Temperature: 1.300000
Total energy: -494.315556 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -494.315556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -494.657529 (E_RNA)
where:
Base-Base interactions energy: -347.443
where: short stacking energy: -133.246
Base-Backbone interact. energy: -0.004
local terms energy: -147.211081
where:
bonds (distance) C4'-P energy: -29.858
bonds (distance) P-C4' energy: -25.416
flat angles C4'-P-C4' energy: -23.525
flat angles P-C4'-P energy: -23.170
tors. eta vs tors. theta energy: -45.242
Dist. restrs. and SS energy: 0.342 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 236
Temperature: 1.350000
Total energy: -503.365932 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.365932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.660000 (E_RNA)
where:
Base-Base interactions energy: -363.023
where: short stacking energy: -142.220
Base-Backbone interact. energy: -0.014
local terms energy: -140.623076
where:
bonds (distance) C4'-P energy: -23.727
bonds (distance) P-C4' energy: -28.447
flat angles C4'-P-C4' energy: -28.472
flat angles P-C4'-P energy: -17.315
tors. eta vs tors. theta energy: -42.663
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: 237
Temperature: 0.900000
Total energy: -562.695274 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.695274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.031650 (E_RNA)
where:
Base-Base interactions energy: -403.265
where: short stacking energy: -159.403
Base-Backbone interact. energy: -0.033
local terms energy: -159.733092
where:
bonds (distance) C4'-P energy: -28.420
bonds (distance) P-C4' energy: -25.676
flat angles C4'-P-C4' energy: -32.978
flat angles P-C4'-P energy: -24.445
tors. eta vs tors. theta energy: -48.214
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: 237
Temperature: 0.950000
Total energy: -555.279345 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.279345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.409189 (E_RNA)
where:
Base-Base interactions energy: -397.280
where: short stacking energy: -157.886
Base-Backbone interact. energy: -0.034
local terms energy: -158.094382
where:
bonds (distance) C4'-P energy: -27.606
bonds (distance) P-C4' energy: -29.298
flat angles C4'-P-C4' energy: -33.248
flat angles P-C4'-P energy: -21.278
tors. eta vs tors. theta energy: -46.665
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: 4
=====================================
Write number: 237
Temperature: 1.000000
Total energy: -544.691051 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.691051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.744153 (E_RNA)
where:
Base-Base interactions energy: -384.743
where: short stacking energy: -150.059
Base-Backbone interact. energy: -0.025
local terms energy: -159.977114
where:
bonds (distance) C4'-P energy: -26.849
bonds (distance) P-C4' energy: -29.809
flat angles C4'-P-C4' energy: -31.862
flat angles P-C4'-P energy: -22.917
tors. eta vs tors. theta energy: -48.540
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: 4, replica: 3
=====================================
Write number: 237
Temperature: 1.050000
Total energy: -543.463807 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.463807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.855958 (E_RNA)
where:
Base-Base interactions energy: -385.563
where: short stacking energy: -156.131
Base-Backbone interact. energy: -0.003
local terms energy: -158.290671
where:
bonds (distance) C4'-P energy: -24.900
bonds (distance) P-C4' energy: -27.790
flat angles C4'-P-C4' energy: -31.985
flat angles P-C4'-P energy: -27.331
tors. eta vs tors. theta energy: -46.284
Dist. restrs. and SS energy: 0.392 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 237
Temperature: 1.100000
Total energy: -528.114653 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.114653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.646438 (E_RNA)
where:
Base-Base interactions energy: -380.089
where: short stacking energy: -147.025
Base-Backbone interact. energy: -0.290
local terms energy: -148.429131
where:
bonds (distance) C4'-P energy: -24.525
bonds (distance) P-C4' energy: -25.106
flat angles C4'-P-C4' energy: -29.154
flat angles P-C4'-P energy: -24.277
tors. eta vs tors. theta energy: -45.366
Dist. restrs. and SS energy: 0.532 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.162 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 237
Temperature: 1.150000
Total energy: -512.701627 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.701627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.125239 (E_RNA)
where:
Base-Base interactions energy: -361.567
where: short stacking energy: -144.378
Base-Backbone interact. energy: -0.397
local terms energy: -153.956818
where:
bonds (distance) C4'-P energy: -28.887
bonds (distance) P-C4' energy: -29.111
flat angles C4'-P-C4' energy: -32.540
flat angles P-C4'-P energy: -19.036
tors. eta vs tors. theta energy: -44.382
Dist. restrs. and SS energy: 0.424 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.795 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 237
Temperature: 1.200000
Total energy: -514.271928 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.271928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.470539 (E_RNA)
where:
Base-Base interactions energy: -379.028
where: short stacking energy: -146.205
Base-Backbone interact. energy: -0.071
local terms energy: -135.370929
where:
bonds (distance) C4'-P energy: -23.430
bonds (distance) P-C4' energy: -19.938
flat angles C4'-P-C4' energy: -29.492
flat angles P-C4'-P energy: -15.491
tors. eta vs tors. theta energy: -47.020
Dist. restrs. and SS energy: 0.199 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 237
Temperature: 1.250000
Total energy: -507.188615 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.188615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.741020 (E_RNA)
where:
Base-Base interactions energy: -361.036
where: short stacking energy: -135.226
Base-Backbone interact. energy: -0.217
local terms energy: -146.488092
where:
bonds (distance) C4'-P energy: -26.349
bonds (distance) P-C4' energy: -28.925
flat angles C4'-P-C4' energy: -29.922
flat angles P-C4'-P energy: -19.205
tors. eta vs tors. theta energy: -42.088
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: 5
=====================================
Write number: 237
Temperature: 1.300000
Total energy: -438.631638 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -438.631638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -440.360819 (E_RNA)
where:
Base-Base interactions energy: -319.716
where: short stacking energy: -121.457
Base-Backbone interact. energy: -0.096
local terms energy: -120.549062
where:
bonds (distance) C4'-P energy: -23.351
bonds (distance) P-C4' energy: -24.364
flat angles C4'-P-C4' energy: -27.537
flat angles P-C4'-P energy: -12.562
tors. eta vs tors. theta energy: -32.735
Dist. restrs. and SS energy: 1.729 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 237
Temperature: 1.350000
Total energy: -508.542260 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.542260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.958771 (E_RNA)
where:
Base-Base interactions energy: -376.885
where: short stacking energy: -147.534
Base-Backbone interact. energy: -0.512
local terms energy: -132.573382
where:
bonds (distance) C4'-P energy: -19.843
bonds (distance) P-C4' energy: -26.631
flat angles C4'-P-C4' energy: -29.939
flat angles P-C4'-P energy: -12.976
tors. eta vs tors. theta energy: -43.183
Dist. restrs. and SS energy: 0.417 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.012 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 238
Temperature: 0.900000
Total energy: -558.080861 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.080861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.159965 (E_RNA)
where:
Base-Base interactions energy: -398.190
where: short stacking energy: -155.144
Base-Backbone interact. energy: -0.004
local terms energy: -159.965941
where:
bonds (distance) C4'-P energy: -30.145
bonds (distance) P-C4' energy: -27.124
flat angles C4'-P-C4' energy: -31.102
flat angles P-C4'-P energy: -25.490
tors. eta vs tors. theta energy: -46.105
Dist. restrs. and SS energy: 0.079 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 238
Temperature: 0.950000
Total energy: -542.297808 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.297808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.711912 (E_RNA)
where:
Base-Base interactions energy: -386.561
where: short stacking energy: -154.156
Base-Backbone interact. energy: -0.090
local terms energy: -156.060847
where:
bonds (distance) C4'-P energy: -30.446
bonds (distance) P-C4' energy: -22.516
flat angles C4'-P-C4' energy: -31.047
flat angles P-C4'-P energy: -25.752
tors. eta vs tors. theta energy: -46.300
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: 3, replica: 3
=====================================
Write number: 238
Temperature: 1.000000
Total energy: -550.115316 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.115316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.320469 (E_RNA)
where:
Base-Base interactions energy: -391.901
where: short stacking energy: -150.065
Base-Backbone interact. energy: -0.002
local terms energy: -158.417201
where:
bonds (distance) C4'-P energy: -29.266
bonds (distance) P-C4' energy: -27.862
flat angles C4'-P-C4' energy: -29.460
flat angles P-C4'-P energy: -25.996
tors. eta vs tors. theta energy: -45.832
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: 4, replica: 4
=====================================
Write number: 238
Temperature: 1.050000
Total energy: -548.154983 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.154983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.387830 (E_RNA)
where:
Base-Base interactions energy: -389.938
where: short stacking energy: -158.159
Base-Backbone interact. energy: -0.583
local terms energy: -157.867023
where:
bonds (distance) C4'-P energy: -25.070
bonds (distance) P-C4' energy: -28.312
flat angles C4'-P-C4' energy: -31.217
flat angles P-C4'-P energy: -27.913
tors. eta vs tors. theta energy: -45.355
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: 6
=====================================
Write number: 238
Temperature: 1.100000
Total energy: -532.290007 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.290007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.613927 (E_RNA)
where:
Base-Base interactions energy: -382.965
where: short stacking energy: -156.039
Base-Backbone interact. energy: -0.013
local terms energy: -149.635682
where:
bonds (distance) C4'-P energy: -21.454
bonds (distance) P-C4' energy: -26.084
flat angles C4'-P-C4' energy: -29.768
flat angles P-C4'-P energy: -25.249
tors. eta vs tors. theta energy: -47.081
Dist. restrs. and SS energy: 0.324 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 238
Temperature: 1.150000
Total energy: -511.652096 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.652096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.007361 (E_RNA)
where:
Base-Base interactions energy: -363.047
where: short stacking energy: -135.968
Base-Backbone interact. energy: -0.005
local terms energy: -149.032862
where:
bonds (distance) C4'-P energy: -24.992
bonds (distance) P-C4' energy: -28.520
flat angles C4'-P-C4' energy: -29.714
flat angles P-C4'-P energy: -19.911
tors. eta vs tors. theta energy: -45.896
Dist. restrs. and SS energy: 0.355 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.077 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 238
Temperature: 1.200000
Total energy: -515.037859 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.037859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.545772 (E_RNA)
where:
Base-Base interactions energy: -369.466
where: short stacking energy: -136.599
Base-Backbone interact. energy: 0.326
local terms energy: -146.406196
where:
bonds (distance) C4'-P energy: -27.418
bonds (distance) P-C4' energy: -24.043
flat angles C4'-P-C4' energy: -28.386
flat angles P-C4'-P energy: -25.467
tors. eta vs tors. theta energy: -41.093
Dist. restrs. and SS energy: 0.508 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 238
Temperature: 1.250000
Total energy: -517.182223 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.182223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.578210 (E_RNA)
where:
Base-Base interactions energy: -376.203
where: short stacking energy: -152.551
Base-Backbone interact. energy: -0.005
local terms energy: -141.369501
where:
bonds (distance) C4'-P energy: -17.712
bonds (distance) P-C4' energy: -25.584
flat angles C4'-P-C4' energy: -28.156
flat angles P-C4'-P energy: -22.274
tors. eta vs tors. theta energy: -47.644
Dist. restrs. and SS energy: 0.396 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 238
Temperature: 1.300000
Total energy: -503.654028 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.654028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.188833 (E_RNA)
where:
Base-Base interactions energy: -357.647
where: short stacking energy: -144.860
Base-Backbone interact. energy: -1.318
local terms energy: -145.223753
where:
bonds (distance) C4'-P energy: -20.919
bonds (distance) P-C4' energy: -29.312
flat angles C4'-P-C4' energy: -31.176
flat angles P-C4'-P energy: -18.965
tors. eta vs tors. theta energy: -44.851
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: 5
=====================================
Write number: 238
Temperature: 1.350000
Total energy: -427.834003 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -427.834003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -431.227772 (E_RNA)
where:
Base-Base interactions energy: -319.706
where: short stacking energy: -121.173
Base-Backbone interact. energy: 2.679
local terms energy: -114.200440
where:
bonds (distance) C4'-P energy: -21.580
bonds (distance) P-C4' energy: -23.347
flat angles C4'-P-C4' energy: -27.366
flat angles P-C4'-P energy: -10.622
tors. eta vs tors. theta energy: -31.286
Dist. restrs. and SS energy: 3.394 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 239
Temperature: 0.900000
Total energy: -565.990669 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.990669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -566.120388 (E_RNA)
where:
Base-Base interactions energy: -396.817
where: short stacking energy: -159.670
Base-Backbone interact. energy: -0.587
local terms energy: -168.716649
where:
bonds (distance) C4'-P energy: -29.724
bonds (distance) P-C4' energy: -31.006
flat angles C4'-P-C4' energy: -33.836
flat angles P-C4'-P energy: -24.685
tors. eta vs tors. theta energy: -49.465
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: 3
=====================================
Write number: 239
Temperature: 0.950000
Total energy: -556.882214 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.882214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.376320 (E_RNA)
where:
Base-Base interactions energy: -390.674
where: short stacking energy: -157.338
Base-Backbone interact. energy: -0.014
local terms energy: -166.688610
where:
bonds (distance) C4'-P energy: -32.461
bonds (distance) P-C4' energy: -31.003
flat angles C4'-P-C4' energy: -30.695
flat angles P-C4'-P energy: -21.992
tors. eta vs tors. theta energy: -50.538
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: 239
Temperature: 1.000000
Total energy: -553.350551 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.350551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.479943 (E_RNA)
where:
Base-Base interactions energy: -386.696
where: short stacking energy: -152.250
Base-Backbone interact. energy: -0.002
local terms energy: -166.781303
where:
bonds (distance) C4'-P energy: -30.276
bonds (distance) P-C4' energy: -30.511
flat angles C4'-P-C4' energy: -29.377
flat angles P-C4'-P energy: -26.818
tors. eta vs tors. theta energy: -49.799
Dist. restrs. and SS energy: 0.129 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 239
Temperature: 1.050000
Total energy: -538.782240 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.782240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.159961 (E_RNA)
where:
Base-Base interactions energy: -378.826
where: short stacking energy: -150.940
Base-Backbone interact. energy: -0.044
local terms energy: -160.289893
where:
bonds (distance) C4'-P energy: -33.593
bonds (distance) P-C4' energy: -25.067
flat angles C4'-P-C4' energy: -31.203
flat angles P-C4'-P energy: -23.984
tors. eta vs tors. theta energy: -46.443
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: 4
=====================================
Write number: 239
Temperature: 1.100000
Total energy: -535.437606 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.437606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.579147 (E_RNA)
where:
Base-Base interactions energy: -380.149
where: short stacking energy: -152.833
Base-Backbone interact. energy: -0.013
local terms energy: -155.631238
where:
bonds (distance) C4'-P energy: -29.444
bonds (distance) P-C4' energy: -28.437
flat angles C4'-P-C4' energy: -32.062
flat angles P-C4'-P energy: -19.603
tors. eta vs tors. theta energy: -46.085
Dist. restrs. and SS energy: 0.142 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.214 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 239
Temperature: 1.150000
Total energy: -514.274695 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.274695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.640288 (E_RNA)
where:
Base-Base interactions energy: -379.884
where: short stacking energy: -144.570
Base-Backbone interact. energy: -0.204
local terms energy: -134.552901
where:
bonds (distance) C4'-P energy: -14.091
bonds (distance) P-C4' energy: -28.705
flat angles C4'-P-C4' energy: -27.874
flat angles P-C4'-P energy: -18.153
tors. eta vs tors. theta energy: -45.729
Dist. restrs. and SS energy: 0.366 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 239
Temperature: 1.200000
Total energy: -524.438685 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.438685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.700473 (E_RNA)
where:
Base-Base interactions energy: -376.569
where: short stacking energy: -147.077
Base-Backbone interact. energy: -0.026
local terms energy: -148.104992
where:
bonds (distance) C4'-P energy: -26.748
bonds (distance) P-C4' energy: -28.072
flat angles C4'-P-C4' energy: -30.207
flat angles P-C4'-P energy: -18.287
tors. eta vs tors. theta energy: -44.792
Dist. restrs. and SS energy: 0.262 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 239
Temperature: 1.250000
Total energy: -505.372934 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.372934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.886835 (E_RNA)
where:
Base-Base interactions energy: -364.473
where: short stacking energy: -140.883
Base-Backbone interact. energy: -0.186
local terms energy: -141.735671
where:
bonds (distance) C4'-P energy: -24.674
bonds (distance) P-C4' energy: -26.730
flat angles C4'-P-C4' energy: -29.191
flat angles P-C4'-P energy: -18.887
tors. eta vs tors. theta energy: -42.254
Dist. restrs. and SS energy: 0.514 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.508 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 239
Temperature: 1.300000
Total energy: -502.055541 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.055541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.443124 (E_RNA)
where:
Base-Base interactions energy: -370.592
where: short stacking energy: -144.247
Base-Backbone interact. energy: -0.064
local terms energy: -132.088210
where:
bonds (distance) C4'-P energy: -15.555
bonds (distance) P-C4' energy: -26.611
flat angles C4'-P-C4' energy: -29.085
flat angles P-C4'-P energy: -17.745
tors. eta vs tors. theta energy: -43.091
Dist. restrs. and SS energy: 0.388 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.301 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 239
Temperature: 1.350000
Total energy: -442.293431 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -442.293431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -444.300720 (E_RNA)
where:
Base-Base interactions energy: -324.521
where: short stacking energy: -116.870
Base-Backbone interact. energy: -0.118
local terms energy: -119.662091
where:
bonds (distance) C4'-P energy: -26.495
bonds (distance) P-C4' energy: -29.072
flat angles C4'-P-C4' energy: -24.263
flat angles P-C4'-P energy: -7.672
tors. eta vs tors. theta energy: -32.160
Dist. restrs. and SS energy: 2.007 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 240
Temperature: 0.900000
Total energy: -563.543506 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.543506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.873950 (E_RNA)
where:
Base-Base interactions energy: -401.495
where: short stacking energy: -162.862
Base-Backbone interact. energy: -0.006
local terms energy: -162.373701
where:
bonds (distance) C4'-P energy: -24.508
bonds (distance) P-C4' energy: -28.232
flat angles C4'-P-C4' energy: -33.418
flat angles P-C4'-P energy: -25.743
tors. eta vs tors. theta energy: -50.473
Dist. restrs. and SS energy: 0.330 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 240
Temperature: 0.950000
Total energy: -554.463068 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.463068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.740544 (E_RNA)
where:
Base-Base interactions energy: -398.693
where: short stacking energy: -153.898
Base-Backbone interact. energy: -0.239
local terms energy: -155.808085
where:
bonds (distance) C4'-P energy: -21.624
bonds (distance) P-C4' energy: -29.136
flat angles C4'-P-C4' energy: -33.682
flat angles P-C4'-P energy: -24.675
tors. eta vs tors. theta energy: -46.691
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: 6
=====================================
Write number: 240
Temperature: 1.000000
Total energy: -543.010148 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.010148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.498579 (E_RNA)
where:
Base-Base interactions energy: -392.730
where: short stacking energy: -156.627
Base-Backbone interact. energy: -0.022
local terms energy: -150.747389
where:
bonds (distance) C4'-P energy: -29.608
bonds (distance) P-C4' energy: -18.080
flat angles C4'-P-C4' energy: -31.186
flat angles P-C4'-P energy: -25.859
tors. eta vs tors. theta energy: -46.013
Dist. restrs. and SS energy: 0.488 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 240
Temperature: 1.050000
Total energy: -549.423205 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.423205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.522224 (E_RNA)
where:
Base-Base interactions energy: -402.288
where: short stacking energy: -162.720
Base-Backbone interact. energy: -0.539
local terms energy: -146.695971
where:
bonds (distance) C4'-P energy: -22.781
bonds (distance) P-C4' energy: -21.189
flat angles C4'-P-C4' energy: -32.144
flat angles P-C4'-P energy: -22.098
tors. eta vs tors. theta energy: -48.485
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: 5, replica: 10
=====================================
Write number: 240
Temperature: 1.100000
Total energy: -520.768106 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.768106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.349074 (E_RNA)
where:
Base-Base interactions energy: -381.155
where: short stacking energy: -145.756
Base-Backbone interact. energy: -0.240
local terms energy: -139.953626
where:
bonds (distance) C4'-P energy: -17.233
bonds (distance) P-C4' energy: -25.879
flat angles C4'-P-C4' energy: -29.043
flat angles P-C4'-P energy: -24.581
tors. eta vs tors. theta energy: -43.217
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: 4
=====================================
Write number: 240
Temperature: 1.150000
Total energy: -522.047218 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.047218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.698487 (E_RNA)
where:
Base-Base interactions energy: -387.422
where: short stacking energy: -156.465
Base-Backbone interact. energy: -0.001
local terms energy: -135.275218
where:
bonds (distance) C4'-P energy: -21.241
bonds (distance) P-C4' energy: -14.632
flat angles C4'-P-C4' energy: -32.726
flat angles P-C4'-P energy: -18.531
tors. eta vs tors. theta energy: -48.146
Dist. restrs. and SS energy: 0.651 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 240
Temperature: 1.200000
Total energy: -519.955570 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.955570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.356828 (E_RNA)
where:
Base-Base interactions energy: -375.340
where: short stacking energy: -142.402
Base-Backbone interact. energy: -0.003
local terms energy: -145.014503
where:
bonds (distance) C4'-P energy: -24.820
bonds (distance) P-C4' energy: -19.805
flat angles C4'-P-C4' energy: -29.960
flat angles P-C4'-P energy: -26.044
tors. eta vs tors. theta energy: -44.386
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: 240
Temperature: 1.250000
Total energy: -507.069931 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.069931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.572271 (E_RNA)
where:
Base-Base interactions energy: -360.605
where: short stacking energy: -136.369
Base-Backbone interact. energy: -0.320
local terms energy: -146.927097
where:
bonds (distance) C4'-P energy: -24.430
bonds (distance) P-C4' energy: -24.036
flat angles C4'-P-C4' energy: -31.466
flat angles P-C4'-P energy: -21.816
tors. eta vs tors. theta energy: -45.180
Dist. restrs. and SS energy: 0.502 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.280 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 240
Temperature: 1.300000
Total energy: -492.009135 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -492.009135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -492.213656 (E_RNA)
where:
Base-Base interactions energy: -364.867
where: short stacking energy: -134.708
Base-Backbone interact. energy: -0.223
local terms energy: -127.123174
where:
bonds (distance) C4'-P energy: -13.989
bonds (distance) P-C4' energy: -26.044
flat angles C4'-P-C4' energy: -26.295
flat angles P-C4'-P energy: -22.952
tors. eta vs tors. theta energy: -37.842
Dist. restrs. and SS energy: 0.205 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 240
Temperature: 1.350000
Total energy: -420.815319 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -420.815319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -423.916657 (E_RNA)
where:
Base-Base interactions energy: -306.139
where: short stacking energy: -105.916
Base-Backbone interact. energy: 0.592
local terms energy: -118.370276
where:
bonds (distance) C4'-P energy: -20.956
bonds (distance) P-C4' energy: -31.090
flat angles C4'-P-C4' energy: -21.994
flat angles P-C4'-P energy: -12.909
tors. eta vs tors. theta energy: -31.421
Dist. restrs. and SS energy: 3.101 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 241
Temperature: 0.900000
Total energy: -567.587406 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -567.587406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -567.759048 (E_RNA)
where:
Base-Base interactions energy: -399.574
where: short stacking energy: -163.548
Base-Backbone interact. energy: -0.008
local terms energy: -168.177516
where:
bonds (distance) C4'-P energy: -32.729
bonds (distance) P-C4' energy: -31.080
flat angles C4'-P-C4' energy: -33.015
flat angles P-C4'-P energy: -22.070
tors. eta vs tors. theta energy: -49.284
Dist. restrs. and SS energy: 0.172 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 241
Temperature: 0.950000
Total energy: -541.569050 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.569050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.685432 (E_RNA)
where:
Base-Base interactions energy: -382.363
where: short stacking energy: -146.063
Base-Backbone interact. energy: -0.137
local terms energy: -159.185004
where:
bonds (distance) C4'-P energy: -30.862
bonds (distance) P-C4' energy: -34.213
flat angles C4'-P-C4' energy: -28.185
flat angles P-C4'-P energy: -22.739
tors. eta vs tors. theta energy: -43.187
Dist. restrs. and SS energy: 0.116 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 241
Temperature: 1.000000
Total energy: -551.685620 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.685620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.783145 (E_RNA)
where:
Base-Base interactions energy: -392.342
where: short stacking energy: -148.145
Base-Backbone interact. energy: -0.001
local terms energy: -160.460573
where:
bonds (distance) C4'-P energy: -24.554
bonds (distance) P-C4' energy: -30.671
flat angles C4'-P-C4' energy: -31.529
flat angles P-C4'-P energy: -25.562
tors. eta vs tors. theta energy: -48.144
Dist. restrs. and SS energy: 0.098 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.020 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 241
Temperature: 1.050000
Total energy: -543.032777 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.032777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.171196 (E_RNA)
where:
Base-Base interactions energy: -387.593
where: short stacking energy: -147.755
Base-Backbone interact. energy: 0.014
local terms energy: -155.592833
where:
bonds (distance) C4'-P energy: -27.742
bonds (distance) P-C4' energy: -20.978
flat angles C4'-P-C4' energy: -33.708
flat angles P-C4'-P energy: -25.272
tors. eta vs tors. theta energy: -47.894
Dist. restrs. and SS energy: 0.138 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 241
Temperature: 1.100000
Total energy: -538.722895 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.722895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.161537 (E_RNA)
where:
Base-Base interactions energy: -388.836
where: short stacking energy: -155.222
Base-Backbone interact. energy: 2.226
local terms energy: -152.551231
where:
bonds (distance) C4'-P energy: -18.835
bonds (distance) P-C4' energy: -26.987
flat angles C4'-P-C4' energy: -32.208
flat angles P-C4'-P energy: -26.002
tors. eta vs tors. theta energy: -48.518
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: 1
=====================================
Write number: 241
Temperature: 1.150000
Total energy: -530.980409 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.980409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.119785 (E_RNA)
where:
Base-Base interactions energy: -375.159
where: short stacking energy: -147.631
Base-Backbone interact. energy: -0.020
local terms energy: -155.939969
where:
bonds (distance) C4'-P energy: -26.878
bonds (distance) P-C4' energy: -23.268
flat angles C4'-P-C4' energy: -34.582
flat angles P-C4'-P energy: -23.067
tors. eta vs tors. theta energy: -48.145
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: 241
Temperature: 1.200000
Total energy: -526.036250 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.036250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.192262 (E_RNA)
where:
Base-Base interactions energy: -385.343
where: short stacking energy: -153.443
Base-Backbone interact. energy: -0.007
local terms energy: -140.842410
where:
bonds (distance) C4'-P energy: -23.619
bonds (distance) P-C4' energy: -20.275
flat angles C4'-P-C4' energy: -31.097
flat angles P-C4'-P energy: -21.484
tors. eta vs tors. theta energy: -44.368
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: 8, replica: 8
=====================================
Write number: 241
Temperature: 1.250000
Total energy: -508.748791 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.748791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.893999 (E_RNA)
where:
Base-Base interactions energy: -371.292
where: short stacking energy: -144.525
Base-Backbone interact. energy: -0.034
local terms energy: -137.567425
where:
bonds (distance) C4'-P energy: -20.893
bonds (distance) P-C4' energy: -25.515
flat angles C4'-P-C4' energy: -27.080
flat angles P-C4'-P energy: -20.784
tors. eta vs tors. theta energy: -43.295
Dist. restrs. and SS energy: 0.145 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 241
Temperature: 1.300000
Total energy: -489.308785 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -489.308785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -490.071117 (E_RNA)
where:
Base-Base interactions energy: -355.237
where: short stacking energy: -139.969
Base-Backbone interact. energy: -0.087
local terms energy: -135.385389
where:
bonds (distance) C4'-P energy: -21.390
bonds (distance) P-C4' energy: -26.041
flat angles C4'-P-C4' energy: -24.764
flat angles P-C4'-P energy: -18.479
tors. eta vs tors. theta energy: -44.711
Dist. restrs. and SS energy: 0.762 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.638 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 241
Temperature: 1.350000
Total energy: -435.947307 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -435.947307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -438.124749 (E_RNA)
where:
Base-Base interactions energy: -315.208
where: short stacking energy: -119.990
Base-Backbone interact. energy: 0.577
local terms energy: -123.493747
where:
bonds (distance) C4'-P energy: -25.562
bonds (distance) P-C4' energy: -18.945
flat angles C4'-P-C4' energy: -24.474
flat angles P-C4'-P energy: -19.355
tors. eta vs tors. theta energy: -35.159
Dist. restrs. and SS energy: 2.177 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 242
Temperature: 0.900000
Total energy: -565.831318 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.831318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -566.232854 (E_RNA)
where:
Base-Base interactions energy: -400.344
where: short stacking energy: -159.534
Base-Backbone interact. energy: -0.001
local terms energy: -165.887472
where:
bonds (distance) C4'-P energy: -30.082
bonds (distance) P-C4' energy: -31.733
flat angles C4'-P-C4' energy: -29.279
flat angles P-C4'-P energy: -25.741
tors. eta vs tors. theta energy: -49.052
Dist. restrs. and SS energy: 0.402 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 242
Temperature: 0.950000
Total energy: -555.377023 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.377023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.746547 (E_RNA)
where:
Base-Base interactions energy: -398.193
where: short stacking energy: -157.159
Base-Backbone interact. energy: -0.004
local terms energy: -157.549172
where:
bonds (distance) C4'-P energy: -28.971
bonds (distance) P-C4' energy: -20.394
flat angles C4'-P-C4' energy: -33.784
flat angles P-C4'-P energy: -24.593
tors. eta vs tors. theta energy: -49.806
Dist. restrs. and SS energy: 0.370 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 242
Temperature: 1.000000
Total energy: -549.671250 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.671250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.743059 (E_RNA)
where:
Base-Base interactions energy: -387.995
where: short stacking energy: -150.104
Base-Backbone interact. energy: -0.002
local terms energy: -161.746390
where:
bonds (distance) C4'-P energy: -23.491
bonds (distance) P-C4' energy: -29.187
flat angles C4'-P-C4' energy: -34.772
flat angles P-C4'-P energy: -25.620
tors. eta vs tors. theta energy: -48.677
Dist. restrs. and SS energy: 0.072 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 242
Temperature: 1.050000
Total energy: -541.394376 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.394376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.524972 (E_RNA)
where:
Base-Base interactions energy: -381.384
where: short stacking energy: -143.315
Base-Backbone interact. energy: -0.369
local terms energy: -159.772284
where:
bonds (distance) C4'-P energy: -27.998
bonds (distance) P-C4' energy: -22.276
flat angles C4'-P-C4' energy: -33.685
flat angles P-C4'-P energy: -25.645
tors. eta vs tors. theta energy: -50.169
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: 5, replica: 10
=====================================
Write number: 242
Temperature: 1.100000
Total energy: -530.383197 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.383197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.686452 (E_RNA)
where:
Base-Base interactions energy: -384.315
where: short stacking energy: -151.334
Base-Backbone interact. energy: -0.096
local terms energy: -146.274713
where:
bonds (distance) C4'-P energy: -18.334
bonds (distance) P-C4' energy: -25.731
flat angles C4'-P-C4' energy: -32.232
flat angles P-C4'-P energy: -25.059
tors. eta vs tors. theta energy: -44.918
Dist. restrs. and SS energy: 0.303 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 242
Temperature: 1.150000
Total energy: -518.625208 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.625208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.113072 (E_RNA)
where:
Base-Base interactions energy: -370.858
where: short stacking energy: -143.492
Base-Backbone interact. energy: -0.029
local terms energy: -148.226079
where:
bonds (distance) C4'-P energy: -25.921
bonds (distance) P-C4' energy: -26.537
flat angles C4'-P-C4' energy: -30.597
flat angles P-C4'-P energy: -20.450
tors. eta vs tors. theta energy: -44.722
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: 8
=====================================
Write number: 242
Temperature: 1.200000
Total energy: -527.065548 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.065548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.569014 (E_RNA)
where:
Base-Base interactions energy: -377.184
where: short stacking energy: -147.715
Base-Backbone interact. energy: -0.446
local terms energy: -149.939467
where:
bonds (distance) C4'-P energy: -29.123
bonds (distance) P-C4' energy: -28.524
flat angles C4'-P-C4' energy: -24.191
flat angles P-C4'-P energy: -22.013
tors. eta vs tors. theta energy: -46.087
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: 4
=====================================
Write number: 242
Temperature: 1.250000
Total energy: -506.543155 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.543155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.004804 (E_RNA)
where:
Base-Base interactions energy: -364.840
where: short stacking energy: -138.627
Base-Backbone interact. energy: -0.002
local terms energy: -142.162793
where:
bonds (distance) C4'-P energy: -21.764
bonds (distance) P-C4' energy: -29.429
flat angles C4'-P-C4' energy: -22.640
flat angles P-C4'-P energy: -23.642
tors. eta vs tors. theta energy: -44.688
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: 2
=====================================
Write number: 242
Temperature: 1.300000
Total energy: -474.927768 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -474.927768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -475.729320 (E_RNA)
where:
Base-Base interactions energy: -341.038
where: short stacking energy: -132.482
Base-Backbone interact. energy: -0.176
local terms energy: -137.500019
where:
bonds (distance) C4'-P energy: -22.792
bonds (distance) P-C4' energy: -26.955
flat angles C4'-P-C4' energy: -26.108
flat angles P-C4'-P energy: -19.303
tors. eta vs tors. theta energy: -42.341
Dist. restrs. and SS energy: 0.802 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.984 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 242
Temperature: 1.350000
Total energy: -416.294001 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -416.294001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -419.345661 (E_RNA)
where:
Base-Base interactions energy: -292.566
where: short stacking energy: -103.726
Base-Backbone interact. energy: -0.181
local terms energy: -126.599015
where:
bonds (distance) C4'-P energy: -29.165
bonds (distance) P-C4' energy: -26.691
flat angles C4'-P-C4' energy: -22.674
flat angles P-C4'-P energy: -13.431
tors. eta vs tors. theta energy: -34.638
Dist. restrs. and SS energy: 3.052 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 243
Temperature: 0.900000
Total energy: -558.714409 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.714409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.829286 (E_RNA)
where:
Base-Base interactions energy: -393.708
where: short stacking energy: -158.881
Base-Backbone interact. energy: -0.000
local terms energy: -165.121244
where:
bonds (distance) C4'-P energy: -26.448
bonds (distance) P-C4' energy: -28.946
flat angles C4'-P-C4' energy: -33.718
flat angles P-C4'-P energy: -27.074
tors. eta vs tors. theta energy: -48.934
Dist. restrs. and SS energy: 0.115 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 243
Temperature: 0.950000
Total energy: -555.905253 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.905253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.091320 (E_RNA)
where:
Base-Base interactions energy: -395.492
where: short stacking energy: -160.073
Base-Backbone interact. energy: -0.001
local terms energy: -160.598504
where:
bonds (distance) C4'-P energy: -26.895
bonds (distance) P-C4' energy: -27.758
flat angles C4'-P-C4' energy: -31.221
flat angles P-C4'-P energy: -28.184
tors. eta vs tors. theta energy: -46.540
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: 3, replica: 3
=====================================
Write number: 243
Temperature: 1.000000
Total energy: -544.610365 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.610365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.906373 (E_RNA)
where:
Base-Base interactions energy: -388.960
where: short stacking energy: -157.681
Base-Backbone interact. energy: -0.005
local terms energy: -155.941013
where:
bonds (distance) C4'-P energy: -29.493
bonds (distance) P-C4' energy: -24.157
flat angles C4'-P-C4' energy: -31.280
flat angles P-C4'-P energy: -21.935
tors. eta vs tors. theta energy: -49.076
Dist. restrs. and SS energy: 0.296 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 243
Temperature: 1.050000
Total energy: -555.988062 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.988062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.395724 (E_RNA)
where:
Base-Base interactions energy: -395.037
where: short stacking energy: -156.834
Base-Backbone interact. energy: -0.243
local terms energy: -161.263049
where:
bonds (distance) C4'-P energy: -27.519
bonds (distance) P-C4' energy: -26.583
flat angles C4'-P-C4' energy: -34.518
flat angles P-C4'-P energy: -23.415
tors. eta vs tors. theta energy: -49.228
Dist. restrs. and SS energy: 0.408 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.147 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 243
Temperature: 1.100000
Total energy: -516.028519 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.028519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.376497 (E_RNA)
where:
Base-Base interactions energy: -381.690
where: short stacking energy: -141.720
Base-Backbone interact. energy: -0.002
local terms energy: -134.684408
where:
bonds (distance) C4'-P energy: -22.732
bonds (distance) P-C4' energy: -23.658
flat angles C4'-P-C4' energy: -28.744
flat angles P-C4'-P energy: -16.641
tors. eta vs tors. theta energy: -42.909
Dist. restrs. and SS energy: 0.348 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 243
Temperature: 1.150000
Total energy: -521.076668 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.076668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.645339 (E_RNA)
where:
Base-Base interactions energy: -371.338
where: short stacking energy: -148.858
Base-Backbone interact. energy: -0.294
local terms energy: -150.014002
where:
bonds (distance) C4'-P energy: -26.287
bonds (distance) P-C4' energy: -27.967
flat angles C4'-P-C4' energy: -30.832
flat angles P-C4'-P energy: -22.353
tors. eta vs tors. theta energy: -42.575
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: 8
=====================================
Write number: 243
Temperature: 1.200000
Total energy: -514.362194 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.362194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.085294 (E_RNA)
where:
Base-Base interactions energy: -356.993
where: short stacking energy: -138.961
Base-Backbone interact. energy: -0.021
local terms energy: -158.070950
where:
bonds (distance) C4'-P energy: -31.498
bonds (distance) P-C4' energy: -24.911
flat angles C4'-P-C4' energy: -31.401
flat angles P-C4'-P energy: -23.989
tors. eta vs tors. theta energy: -46.272
Dist. restrs. and SS energy: 0.723 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 243
Temperature: 1.250000
Total energy: -511.054322 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.054322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.209534 (E_RNA)
where:
Base-Base interactions energy: -369.673
where: short stacking energy: -145.795
Base-Backbone interact. energy: -0.034
local terms energy: -141.502665
where:
bonds (distance) C4'-P energy: -15.422
bonds (distance) P-C4' energy: -30.615
flat angles C4'-P-C4' energy: -28.249
flat angles P-C4'-P energy: -22.014
tors. eta vs tors. theta energy: -45.203
Dist. restrs. and SS energy: 0.155 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 243
Temperature: 1.300000
Total energy: -506.325507 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.325507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.612168 (E_RNA)
where:
Base-Base interactions energy: -361.721
where: short stacking energy: -134.104
Base-Backbone interact. energy: -0.004
local terms energy: -144.894857
where:
bonds (distance) C4'-P energy: -14.546
bonds (distance) P-C4' energy: -33.137
flat angles C4'-P-C4' energy: -28.963
flat angles P-C4'-P energy: -23.628
tors. eta vs tors. theta energy: -44.621
Dist. restrs. and SS energy: 0.287 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.007 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 243
Temperature: 1.350000
Total energy: -422.272274 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -422.272274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -424.494186 (E_RNA)
where:
Base-Base interactions energy: -304.174
where: short stacking energy: -100.228
Base-Backbone interact. energy: -0.011
local terms energy: -120.309794
where:
bonds (distance) C4'-P energy: -26.386
bonds (distance) P-C4' energy: -19.581
flat angles C4'-P-C4' energy: -28.160
flat angles P-C4'-P energy: -16.835
tors. eta vs tors. theta energy: -29.347
Dist. restrs. and SS energy: 2.222 (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: 6
=====================================
Write number: 244
Temperature: 0.900000
Total energy: -566.400561 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -566.400561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -566.452625 (E_RNA)
where:
Base-Base interactions energy: -401.529
where: short stacking energy: -157.758
Base-Backbone interact. energy: -0.001
local terms energy: -164.923271
where:
bonds (distance) C4'-P energy: -30.648
bonds (distance) P-C4' energy: -27.829
flat angles C4'-P-C4' energy: -32.182
flat angles P-C4'-P energy: -25.322
tors. eta vs tors. theta energy: -48.942
Dist. restrs. and SS energy: 0.052 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 244
Temperature: 0.950000
Total energy: -553.982683 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.982683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.056418 (E_RNA)
where:
Base-Base interactions energy: -393.458
where: short stacking energy: -154.632
Base-Backbone interact. energy: -0.002
local terms energy: -160.596435
where:
bonds (distance) C4'-P energy: -29.332
bonds (distance) P-C4' energy: -33.317
flat angles C4'-P-C4' energy: -33.051
flat angles P-C4'-P energy: -16.492
tors. eta vs tors. theta energy: -48.405
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: 9
=====================================
Write number: 244
Temperature: 1.000000
Total energy: -552.184466 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.184466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.425880 (E_RNA)
where:
Base-Base interactions energy: -400.895
where: short stacking energy: -158.942
Base-Backbone interact. energy: -0.043
local terms energy: -151.487826
where:
bonds (distance) C4'-P energy: -25.145
bonds (distance) P-C4' energy: -27.666
flat angles C4'-P-C4' energy: -30.311
flat angles P-C4'-P energy: -21.762
tors. eta vs tors. theta energy: -46.604
Dist. restrs. and SS energy: 0.241 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 244
Temperature: 1.050000
Total energy: -539.645238 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.645238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.699572 (E_RNA)
where:
Base-Base interactions energy: -395.208
where: short stacking energy: -149.819
Base-Backbone interact. energy: 2.702
local terms energy: -147.193385
where:
bonds (distance) C4'-P energy: -28.446
bonds (distance) P-C4' energy: -23.286
flat angles C4'-P-C4' energy: -28.127
flat angles P-C4'-P energy: -20.526
tors. eta vs tors. theta energy: -46.808
Dist. restrs. and SS energy: 0.054 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 244
Temperature: 1.100000
Total energy: -524.646476 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.646476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.914855 (E_RNA)
where:
Base-Base interactions energy: -383.138
where: short stacking energy: -149.736
Base-Backbone interact. energy: -0.055
local terms energy: -141.721229
where:
bonds (distance) C4'-P energy: -19.168
bonds (distance) P-C4' energy: -25.789
flat angles C4'-P-C4' energy: -31.368
flat angles P-C4'-P energy: -20.765
tors. eta vs tors. theta energy: -44.630
Dist. restrs. and SS energy: 0.268 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 244
Temperature: 1.150000
Total energy: -517.616821 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.616821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.359007 (E_RNA)
where:
Base-Base interactions energy: -367.679
where: short stacking energy: -146.455
Base-Backbone interact. energy: -0.333
local terms energy: -150.347354
where:
bonds (distance) C4'-P energy: -29.635
bonds (distance) P-C4' energy: -25.622
flat angles C4'-P-C4' energy: -31.364
flat angles P-C4'-P energy: -20.356
tors. eta vs tors. theta energy: -43.371
Dist. restrs. and SS energy: 0.742 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 244
Temperature: 1.200000
Total energy: -521.121351 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.121351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.238830 (E_RNA)
where:
Base-Base interactions energy: -377.491
where: short stacking energy: -148.513
Base-Backbone interact. energy: -0.001
local terms energy: -143.746622
where:
bonds (distance) C4'-P energy: -25.667
bonds (distance) P-C4' energy: -28.036
flat angles C4'-P-C4' energy: -29.258
flat angles P-C4'-P energy: -17.046
tors. eta vs tors. theta energy: -43.739
Dist. restrs. and SS energy: 0.117 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 244
Temperature: 1.250000
Total energy: -499.910288 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.910288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.994982 (E_RNA)
where:
Base-Base interactions energy: -374.932
where: short stacking energy: -148.402
Base-Backbone interact. energy: -0.034
local terms energy: -125.029118
where:
bonds (distance) C4'-P energy: -16.074
bonds (distance) P-C4' energy: -17.256
flat angles C4'-P-C4' energy: -25.567
flat angles P-C4'-P energy: -22.607
tors. eta vs tors. theta energy: -43.525
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: 9, replica: 2
=====================================
Write number: 244
Temperature: 1.300000
Total energy: -500.635659 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.635659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.724694 (E_RNA)
where:
Base-Base interactions energy: -363.572
where: short stacking energy: -140.568
Base-Backbone interact. energy: -0.026
local terms energy: -137.429898
where:
bonds (distance) C4'-P energy: -24.011
bonds (distance) P-C4' energy: -24.052
flat angles C4'-P-C4' energy: -27.361
flat angles P-C4'-P energy: -18.200
tors. eta vs tors. theta energy: -43.806
Dist. restrs. and SS energy: 0.089 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.303 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 244
Temperature: 1.350000
Total energy: -407.150091 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -407.150091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -409.747676 (E_RNA)
where:
Base-Base interactions energy: -304.968
where: short stacking energy: -98.266
Base-Backbone interact. energy: -0.465
local terms energy: -104.314468
where:
bonds (distance) C4'-P energy: -23.739
bonds (distance) P-C4' energy: -22.961
flat angles C4'-P-C4' energy: -20.737
flat angles P-C4'-P energy: -13.151
tors. eta vs tors. theta energy: -23.727
Dist. restrs. and SS energy: 2.598 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 245
Temperature: 0.900000
Total energy: -566.770743 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -566.770743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -566.840342 (E_RNA)
where:
Base-Base interactions energy: -401.107
where: short stacking energy: -161.257
Base-Backbone interact. energy: -0.000
local terms energy: -165.732584
where:
bonds (distance) C4'-P energy: -29.418
bonds (distance) P-C4' energy: -28.454
flat angles C4'-P-C4' energy: -32.884
flat angles P-C4'-P energy: -24.358
tors. eta vs tors. theta energy: -50.618
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: 2, replica: 9
=====================================
Write number: 245
Temperature: 0.950000
Total energy: -548.315402 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.315402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.639683 (E_RNA)
where:
Base-Base interactions energy: -389.824
where: short stacking energy: -157.305
Base-Backbone interact. energy: -0.099
local terms energy: -158.716700
where:
bonds (distance) C4'-P energy: -27.460
bonds (distance) P-C4' energy: -24.114
flat angles C4'-P-C4' energy: -33.679
flat angles P-C4'-P energy: -24.916
tors. eta vs tors. theta energy: -48.547
Dist. restrs. and SS energy: 0.324 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 245
Temperature: 1.000000
Total energy: -547.835739 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.835739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.514344 (E_RNA)
where:
Base-Base interactions energy: -393.849
where: short stacking energy: -155.538
Base-Backbone interact. energy: -0.003
local terms energy: -154.662914
where:
bonds (distance) C4'-P energy: -27.816
bonds (distance) P-C4' energy: -22.827
flat angles C4'-P-C4' energy: -29.277
flat angles P-C4'-P energy: -23.884
tors. eta vs tors. theta energy: -50.859
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: 245
Temperature: 1.050000
Total energy: -533.113204 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.113204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.316795 (E_RNA)
where:
Base-Base interactions energy: -382.293
where: short stacking energy: -145.669
Base-Backbone interact. energy: -0.281
local terms energy: -150.742894
where:
bonds (distance) C4'-P energy: -29.041
bonds (distance) P-C4' energy: -23.097
flat angles C4'-P-C4' energy: -33.414
flat angles P-C4'-P energy: -21.766
tors. eta vs tors. theta energy: -43.425
Dist. restrs. and SS energy: 0.204 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 245
Temperature: 1.100000
Total energy: -527.485355 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.485355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.020195 (E_RNA)
where:
Base-Base interactions energy: -370.343
where: short stacking energy: -145.035
Base-Backbone interact. energy: -0.492
local terms energy: -157.185791
where:
bonds (distance) C4'-P energy: -22.697
bonds (distance) P-C4' energy: -26.106
flat angles C4'-P-C4' energy: -33.493
flat angles P-C4'-P energy: -26.558
tors. eta vs tors. theta energy: -48.331
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: 10
=====================================
Write number: 245
Temperature: 1.150000
Total energy: -531.919951 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.919951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.391448 (E_RNA)
where:
Base-Base interactions energy: -378.480
where: short stacking energy: -152.041
Base-Backbone interact. energy: -0.033
local terms energy: -153.878629
where:
bonds (distance) C4'-P energy: -27.588
bonds (distance) P-C4' energy: -27.997
flat angles C4'-P-C4' energy: -28.732
flat angles P-C4'-P energy: -21.965
tors. eta vs tors. theta energy: -47.598
Dist. restrs. and SS energy: 0.471 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 245
Temperature: 1.200000
Total energy: -514.789330 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.789330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.496890 (E_RNA)
where:
Base-Base interactions energy: -376.747
where: short stacking energy: -148.599
Base-Backbone interact. energy: -0.782
local terms energy: -137.967639
where:
bonds (distance) C4'-P energy: -24.340
bonds (distance) P-C4' energy: -18.384
flat angles C4'-P-C4' energy: -30.675
flat angles P-C4'-P energy: -19.033
tors. eta vs tors. theta energy: -45.537
Dist. restrs. and SS energy: 0.708 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 245
Temperature: 1.250000
Total energy: -502.356395 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.356395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.372276 (E_RNA)
where:
Base-Base interactions energy: -362.560
where: short stacking energy: -147.814
Base-Backbone interact. energy: -0.018
local terms energy: -140.794631
where:
bonds (distance) C4'-P energy: -26.078
bonds (distance) P-C4' energy: -24.190
flat angles C4'-P-C4' energy: -28.821
flat angles P-C4'-P energy: -16.804
tors. eta vs tors. theta energy: -44.901
Dist. restrs. and SS energy: 1.016 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 245
Temperature: 1.300000
Total energy: -504.832308 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.832308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.550348 (E_RNA)
where:
Base-Base interactions energy: -365.143
where: short stacking energy: -143.798
Base-Backbone interact. energy: -0.012
local terms energy: -140.395166
where:
bonds (distance) C4'-P energy: -28.331
bonds (distance) P-C4' energy: -21.799
flat angles C4'-P-C4' energy: -26.984
flat angles P-C4'-P energy: -20.824
tors. eta vs tors. theta energy: -42.457
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: 10, replica: 5
=====================================
Write number: 245
Temperature: 1.350000
Total energy: -422.843707 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -422.843707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -423.726145 (E_RNA)
where:
Base-Base interactions energy: -305.549
where: short stacking energy: -109.408
Base-Backbone interact. energy: -0.137
local terms energy: -118.040027
where:
bonds (distance) C4'-P energy: -26.642
bonds (distance) P-C4' energy: -20.610
flat angles C4'-P-C4' energy: -23.851
flat angles P-C4'-P energy: -13.601
tors. eta vs tors. theta energy: -33.337
Dist. restrs. and SS energy: 0.882 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 246
Temperature: 0.900000
Total energy: -567.301323 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -567.301323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -567.498707 (E_RNA)
where:
Base-Base interactions energy: -399.087
where: short stacking energy: -159.965
Base-Backbone interact. energy: -0.099
local terms energy: -168.313076
where:
bonds (distance) C4'-P energy: -32.607
bonds (distance) P-C4' energy: -29.002
flat angles C4'-P-C4' energy: -35.503
flat angles P-C4'-P energy: -23.232
tors. eta vs tors. theta energy: -47.969
Dist. restrs. and SS energy: 0.197 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 246
Temperature: 0.950000
Total energy: -561.699912 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.699912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.059862 (E_RNA)
where:
Base-Base interactions energy: -393.716
where: short stacking energy: -155.450
Base-Backbone interact. energy: -0.001
local terms energy: -168.343718
where:
bonds (distance) C4'-P energy: -31.799
bonds (distance) P-C4' energy: -28.760
flat angles C4'-P-C4' energy: -32.698
flat angles P-C4'-P energy: -26.949
tors. eta vs tors. theta energy: -48.137
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: 1
=====================================
Write number: 246
Temperature: 1.000000
Total energy: -556.324398 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.324398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.411879 (E_RNA)
where:
Base-Base interactions energy: -397.700
where: short stacking energy: -159.654
Base-Backbone interact. energy: -0.001
local terms energy: -158.711223
where:
bonds (distance) C4'-P energy: -24.388
bonds (distance) P-C4' energy: -26.847
flat angles C4'-P-C4' energy: -34.285
flat angles P-C4'-P energy: -22.991
tors. eta vs tors. theta energy: -50.200
Dist. restrs. and SS energy: 0.087 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 246
Temperature: 1.050000
Total energy: -536.893376 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.893376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.156951 (E_RNA)
where:
Base-Base interactions energy: -388.807
where: short stacking energy: -147.178
Base-Backbone interact. energy: 0.145
local terms energy: -148.494969
where:
bonds (distance) C4'-P energy: -19.452
bonds (distance) P-C4' energy: -28.963
flat angles C4'-P-C4' energy: -30.279
flat angles P-C4'-P energy: -24.465
tors. eta vs tors. theta energy: -45.336
Dist. restrs. and SS energy: 0.264 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 246
Temperature: 1.100000
Total energy: -527.523718 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.523718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.962023 (E_RNA)
where:
Base-Base interactions energy: -378.222
where: short stacking energy: -149.627
Base-Backbone interact. energy: -0.011
local terms energy: -149.728983
where:
bonds (distance) C4'-P energy: -27.928
bonds (distance) P-C4' energy: -29.529
flat angles C4'-P-C4' energy: -30.165
flat angles P-C4'-P energy: -16.172
tors. eta vs tors. theta energy: -45.934
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: 3
=====================================
Write number: 246
Temperature: 1.150000
Total energy: -511.102389 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.102389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.456476 (E_RNA)
where:
Base-Base interactions energy: -379.005
where: short stacking energy: -146.049
Base-Backbone interact. energy: -0.045
local terms energy: -132.406313
where:
bonds (distance) C4'-P energy: -28.666
bonds (distance) P-C4' energy: -17.135
flat angles C4'-P-C4' energy: -25.162
flat angles P-C4'-P energy: -14.494
tors. eta vs tors. theta energy: -46.950
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: 7, replica: 2
=====================================
Write number: 246
Temperature: 1.200000
Total energy: -506.153779 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.153779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.804915 (E_RNA)
where:
Base-Base interactions energy: -364.334
where: short stacking energy: -140.502
Base-Backbone interact. energy: -0.011
local terms energy: -142.460097
where:
bonds (distance) C4'-P energy: -19.519
bonds (distance) P-C4' energy: -29.837
flat angles C4'-P-C4' energy: -31.973
flat angles P-C4'-P energy: -17.445
tors. eta vs tors. theta energy: -43.687
Dist. restrs. and SS energy: 0.651 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 246
Temperature: 1.250000
Total energy: -521.269673 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.269673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.499939 (E_RNA)
where:
Base-Base interactions energy: -367.703
where: short stacking energy: -137.312
Base-Backbone interact. energy: -0.611
local terms energy: -153.186189
where:
bonds (distance) C4'-P energy: -24.350
bonds (distance) P-C4' energy: -26.638
flat angles C4'-P-C4' energy: -31.231
flat angles P-C4'-P energy: -22.651
tors. eta vs tors. theta energy: -48.317
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: 9, replica: 8
=====================================
Write number: 246
Temperature: 1.300000
Total energy: -514.858491 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.858491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.438329 (E_RNA)
where:
Base-Base interactions energy: -364.797
where: short stacking energy: -138.357
Base-Backbone interact. energy: -0.048
local terms energy: -150.593766
where:
bonds (distance) C4'-P energy: -24.037
bonds (distance) P-C4' energy: -33.518
flat angles C4'-P-C4' energy: -26.948
flat angles P-C4'-P energy: -22.573
tors. eta vs tors. theta energy: -43.518
Dist. restrs. and SS energy: 0.580 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 246
Temperature: 1.350000
Total energy: -432.763157 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -432.763157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -433.319312 (E_RNA)
where:
Base-Base interactions energy: -316.323
where: short stacking energy: -108.705
Base-Backbone interact. energy: 0.762
local terms energy: -117.757704
where:
bonds (distance) C4'-P energy: -24.045
bonds (distance) P-C4' energy: -23.173
flat angles C4'-P-C4' energy: -25.700
flat angles P-C4'-P energy: -18.908
tors. eta vs tors. theta energy: -25.932
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: 9
=====================================
Write number: 247
Temperature: 0.900000
Total energy: -567.119351 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -567.119351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -567.420295 (E_RNA)
where:
Base-Base interactions energy: -395.023
where: short stacking energy: -157.887
Base-Backbone interact. energy: -0.001
local terms energy: -175.262207
where:
bonds (distance) C4'-P energy: -30.118
bonds (distance) P-C4' energy: -33.802
flat angles C4'-P-C4' energy: -33.158
flat angles P-C4'-P energy: -29.220
tors. eta vs tors. theta energy: -48.964
Dist. restrs. and SS energy: 0.301 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.866 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 247
Temperature: 0.950000
Total energy: -554.030069 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.030069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.096301 (E_RNA)
where:
Base-Base interactions energy: -393.783
where: short stacking energy: -157.290
Base-Backbone interact. energy: -0.052
local terms energy: -161.234520
where:
bonds (distance) C4'-P energy: -29.659
bonds (distance) P-C4' energy: -26.951
flat angles C4'-P-C4' energy: -31.058
flat angles P-C4'-P energy: -24.475
tors. eta vs tors. theta energy: -49.093
Dist. restrs. and SS energy: 0.066 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.972 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 247
Temperature: 1.000000
Total energy: -554.049178 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.049178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.476755 (E_RNA)
where:
Base-Base interactions energy: -386.685
where: short stacking energy: -155.103
Base-Backbone interact. energy: -0.002
local terms energy: -167.789944
where:
bonds (distance) C4'-P energy: -31.678
bonds (distance) P-C4' energy: -31.523
flat angles C4'-P-C4' energy: -31.896
flat angles P-C4'-P energy: -22.995
tors. eta vs tors. theta energy: -49.698
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: 10
=====================================
Write number: 247
Temperature: 1.050000
Total energy: -564.919193 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -564.919193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.086024 (E_RNA)
where:
Base-Base interactions energy: -390.986
where: short stacking energy: -151.228
Base-Backbone interact. energy: -0.238
local terms energy: -174.275718
where:
bonds (distance) C4'-P energy: -31.945
bonds (distance) P-C4' energy: -28.818
flat angles C4'-P-C4' energy: -35.854
flat angles P-C4'-P energy: -27.583
tors. eta vs tors. theta energy: -50.076
Dist. restrs. and SS energy: 0.167 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.414 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 247
Temperature: 1.100000
Total energy: -542.724388 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.724388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.501561 (E_RNA)
where:
Base-Base interactions energy: -384.180
where: short stacking energy: -152.939
Base-Backbone interact. energy: -0.042
local terms energy: -159.279362
where:
bonds (distance) C4'-P energy: -29.505
bonds (distance) P-C4' energy: -22.449
flat angles C4'-P-C4' energy: -34.037
flat angles P-C4'-P energy: -24.806
tors. eta vs tors. theta energy: -48.482
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: 6, replica: 3
=====================================
Write number: 247
Temperature: 1.150000
Total energy: -509.446975 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.446975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.706289 (E_RNA)
where:
Base-Base interactions energy: -360.351
where: short stacking energy: -137.165
Base-Backbone interact. energy: -0.377
local terms energy: -148.978454
where:
bonds (distance) C4'-P energy: -26.670
bonds (distance) P-C4' energy: -27.129
flat angles C4'-P-C4' energy: -29.503
flat angles P-C4'-P energy: -22.213
tors. eta vs tors. theta energy: -43.463
Dist. restrs. and SS energy: 0.259 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 247
Temperature: 1.200000
Total energy: -519.078185 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.078185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.445305 (E_RNA)
where:
Base-Base interactions energy: -376.906
where: short stacking energy: -152.263
Base-Backbone interact. energy: -0.157
local terms energy: -142.691578
where:
bonds (distance) C4'-P energy: -20.897
bonds (distance) P-C4' energy: -22.861
flat angles C4'-P-C4' energy: -29.548
flat angles P-C4'-P energy: -19.337
tors. eta vs tors. theta energy: -50.048
Dist. restrs. and SS energy: 0.367 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.310 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 247
Temperature: 1.250000
Total energy: -504.608108 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.608108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.015875 (E_RNA)
where:
Base-Base interactions energy: -370.961
where: short stacking energy: -140.381
Base-Backbone interact. energy: -0.022
local terms energy: -134.032097
where:
bonds (distance) C4'-P energy: -21.134
bonds (distance) P-C4' energy: -29.466
flat angles C4'-P-C4' energy: -27.518
flat angles P-C4'-P energy: -15.112
tors. eta vs tors. theta energy: -40.802
Dist. restrs. and SS energy: 0.408 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 247
Temperature: 1.300000
Total energy: -505.767440 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.767440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.350023 (E_RNA)
where:
Base-Base interactions energy: -370.855
where: short stacking energy: -145.797
Base-Backbone interact. energy: -0.124
local terms energy: -135.370964
where:
bonds (distance) C4'-P energy: -23.081
bonds (distance) P-C4' energy: -22.326
flat angles C4'-P-C4' energy: -25.557
flat angles P-C4'-P energy: -21.239
tors. eta vs tors. theta energy: -43.168
Dist. restrs. and SS energy: 0.583 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 247
Temperature: 1.350000
Total energy: -441.130558 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -441.130558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -442.208269 (E_RNA)
where:
Base-Base interactions energy: -322.145
where: short stacking energy: -112.257
Base-Backbone interact. energy: 7.609
local terms energy: -127.672658
where:
bonds (distance) C4'-P energy: -31.101
bonds (distance) P-C4' energy: -26.016
flat angles C4'-P-C4' energy: -23.014
flat angles P-C4'-P energy: -19.079
tors. eta vs tors. theta energy: -28.463
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: 1, replica: 1
=====================================
Write number: 248
Temperature: 0.900000
Total energy: -558.120973 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.120973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.251245 (E_RNA)
where:
Base-Base interactions energy: -397.744
where: short stacking energy: -159.764
Base-Backbone interact. energy: -0.003
local terms energy: -160.504291
where:
bonds (distance) C4'-P energy: -28.404
bonds (distance) P-C4' energy: -30.235
flat angles C4'-P-C4' energy: -32.576
flat angles P-C4'-P energy: -24.256
tors. eta vs tors. theta energy: -45.034
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: 9
=====================================
Write number: 248
Temperature: 0.950000
Total energy: -556.503985 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.503985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.698032 (E_RNA)
where:
Base-Base interactions energy: -394.165
where: short stacking energy: -151.626
Base-Backbone interact. energy: -0.033
local terms energy: -162.500656
where:
bonds (distance) C4'-P energy: -30.565
bonds (distance) P-C4' energy: -28.287
flat angles C4'-P-C4' energy: -32.739
flat angles P-C4'-P energy: -20.880
tors. eta vs tors. theta energy: -50.030
Dist. restrs. and SS energy: 0.194 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 248
Temperature: 1.000000
Total energy: -551.605107 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.605107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.773801 (E_RNA)
where:
Base-Base interactions energy: -389.230
where: short stacking energy: -150.073
Base-Backbone interact. energy: -0.156
local terms energy: -162.387238
where:
bonds (distance) C4'-P energy: -25.933
bonds (distance) P-C4' energy: -30.345
flat angles C4'-P-C4' energy: -33.460
flat angles P-C4'-P energy: -24.670
tors. eta vs tors. theta energy: -47.980
Dist. restrs. and SS energy: 0.169 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 248
Temperature: 1.050000
Total energy: -541.776820 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.776820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.985455 (E_RNA)
where:
Base-Base interactions energy: -388.837
where: short stacking energy: -157.850
Base-Backbone interact. energy: -0.675
local terms energy: -152.474173
where:
bonds (distance) C4'-P energy: -26.630
bonds (distance) P-C4' energy: -29.830
flat angles C4'-P-C4' energy: -31.481
flat angles P-C4'-P energy: -17.904
tors. eta vs tors. theta energy: -46.630
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: 7
=====================================
Write number: 248
Temperature: 1.100000
Total energy: -533.133444 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.133444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.221514 (E_RNA)
where:
Base-Base interactions energy: -383.972
where: short stacking energy: -152.375
Base-Backbone interact. energy: -0.003
local terms energy: -149.245806
where:
bonds (distance) C4'-P energy: -19.085
bonds (distance) P-C4' energy: -27.486
flat angles C4'-P-C4' energy: -33.581
flat angles P-C4'-P energy: -22.424
tors. eta vs tors. theta energy: -46.669
Dist. restrs. and SS energy: 0.088 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 248
Temperature: 1.150000
Total energy: -521.741791 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.741791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.926384 (E_RNA)
where:
Base-Base interactions energy: -367.006
where: short stacking energy: -136.568
Base-Backbone interact. energy: -0.047
local terms energy: -154.873067
where:
bonds (distance) C4'-P energy: -29.430
bonds (distance) P-C4' energy: -27.774
flat angles C4'-P-C4' energy: -31.731
flat angles P-C4'-P energy: -21.384
tors. eta vs tors. theta energy: -44.554
Dist. restrs. and SS energy: 0.185 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 248
Temperature: 1.200000
Total energy: -517.775126 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.775126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.645239 (E_RNA)
where:
Base-Base interactions energy: -369.940
where: short stacking energy: -144.963
Base-Backbone interact. energy: -0.005
local terms energy: -148.700168
where:
bonds (distance) C4'-P energy: -23.589
bonds (distance) P-C4' energy: -27.208
flat angles C4'-P-C4' energy: -30.985
flat angles P-C4'-P energy: -18.304
tors. eta vs tors. theta energy: -48.614
Dist. restrs. and SS energy: 0.870 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 248
Temperature: 1.250000
Total energy: -494.857010 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -494.857010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -495.420119 (E_RNA)
where:
Base-Base interactions energy: -353.045
where: short stacking energy: -135.359
Base-Backbone interact. energy: -0.006
local terms energy: -142.701044
where:
bonds (distance) C4'-P energy: -25.705
bonds (distance) P-C4' energy: -26.725
flat angles C4'-P-C4' energy: -26.420
flat angles P-C4'-P energy: -19.294
tors. eta vs tors. theta energy: -44.557
Dist. restrs. and SS energy: 0.563 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.332 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 248
Temperature: 1.300000
Total energy: -491.395184 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -491.395184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -491.577189 (E_RNA)
where:
Base-Base interactions energy: -355.615
where: short stacking energy: -134.059
Base-Backbone interact. energy: -0.302
local terms energy: -135.660144
where:
bonds (distance) C4'-P energy: -23.309
bonds (distance) P-C4' energy: -22.133
flat angles C4'-P-C4' energy: -30.117
flat angles P-C4'-P energy: -17.578
tors. eta vs tors. theta energy: -42.523
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: 10, replica: 5
=====================================
Write number: 248
Temperature: 1.350000
Total energy: -421.478308 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -421.478308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -423.142267 (E_RNA)
where:
Base-Base interactions energy: -305.526
where: short stacking energy: -110.743
Base-Backbone interact. energy: 6.087
local terms energy: -123.703094
where:
bonds (distance) C4'-P energy: -21.452
bonds (distance) P-C4' energy: -22.838
flat angles C4'-P-C4' energy: -24.975
flat angles P-C4'-P energy: -22.132
tors. eta vs tors. theta energy: -32.306
Dist. restrs. and SS energy: 1.664 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 249
Temperature: 0.900000
Total energy: -562.471228 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.471228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.696573 (E_RNA)
where:
Base-Base interactions energy: -395.512
where: short stacking energy: -157.755
Base-Backbone interact. energy: -0.004
local terms energy: -167.181416
where:
bonds (distance) C4'-P energy: -32.037
bonds (distance) P-C4' energy: -26.297
flat angles C4'-P-C4' energy: -32.140
flat angles P-C4'-P energy: -25.534
tors. eta vs tors. theta energy: -51.173
Dist. restrs. and SS energy: 0.225 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 249
Temperature: 0.950000
Total energy: -565.080009 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.080009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.266193 (E_RNA)
where:
Base-Base interactions energy: -394.302
where: short stacking energy: -149.139
Base-Backbone interact. energy: -0.001
local terms energy: -170.963269
where:
bonds (distance) C4'-P energy: -27.811
bonds (distance) P-C4' energy: -33.191
flat angles C4'-P-C4' energy: -33.076
flat angles P-C4'-P energy: -26.681
tors. eta vs tors. theta energy: -50.204
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: 3, replica: 9
=====================================
Write number: 249
Temperature: 1.000000
Total energy: -538.712136 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.712136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.966934 (E_RNA)
where:
Base-Base interactions energy: -389.999
where: short stacking energy: -151.072
Base-Backbone interact. energy: -0.003
local terms energy: -148.965372
where:
bonds (distance) C4'-P energy: -27.560
bonds (distance) P-C4' energy: -22.427
flat angles C4'-P-C4' energy: -31.660
flat angles P-C4'-P energy: -20.523
tors. eta vs tors. theta energy: -46.795
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: 7
=====================================
Write number: 249
Temperature: 1.050000
Total energy: -526.834860 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.834860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.442351 (E_RNA)
where:
Base-Base interactions energy: -383.857
where: short stacking energy: -150.481
Base-Backbone interact. energy: -0.001
local terms energy: -143.584182
where:
bonds (distance) C4'-P energy: -15.612
bonds (distance) P-C4' energy: -27.017
flat angles C4'-P-C4' energy: -31.860
flat angles P-C4'-P energy: -19.805
tors. eta vs tors. theta energy: -49.290
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: 10
=====================================
Write number: 249
Temperature: 1.100000
Total energy: -530.575822 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.575822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.016166 (E_RNA)
where:
Base-Base interactions energy: -378.455
where: short stacking energy: -150.557
Base-Backbone interact. energy: -0.003
local terms energy: -152.558407
where:
bonds (distance) C4'-P energy: -26.193
bonds (distance) P-C4' energy: -27.264
flat angles C4'-P-C4' energy: -30.162
flat angles P-C4'-P energy: -23.844
tors. eta vs tors. theta energy: -45.096
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: 8
=====================================
Write number: 249
Temperature: 1.150000
Total energy: -528.878123 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.878123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.215901 (E_RNA)
where:
Base-Base interactions energy: -373.765
where: short stacking energy: -144.100
Base-Backbone interact. energy: -0.000
local terms energy: -155.549489
where:
bonds (distance) C4'-P energy: -21.242
bonds (distance) P-C4' energy: -26.828
flat angles C4'-P-C4' energy: -33.140
flat angles P-C4'-P energy: -24.848
tors. eta vs tors. theta energy: -49.491
Dist. restrs. and SS energy: 0.338 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.099 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 249
Temperature: 1.200000
Total energy: -520.118332 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.118332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.183996 (E_RNA)
where:
Base-Base interactions energy: -369.318
where: short stacking energy: -148.042
Base-Backbone interact. energy: -0.026
local terms energy: -151.839847
where:
bonds (distance) C4'-P energy: -21.840
bonds (distance) P-C4' energy: -29.517
flat angles C4'-P-C4' energy: -35.137
flat angles P-C4'-P energy: -18.540
tors. eta vs tors. theta energy: -46.807
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: 8, replica: 4
=====================================
Write number: 249
Temperature: 1.250000
Total energy: -507.106374 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.106374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.761166 (E_RNA)
where:
Base-Base interactions energy: -362.730
where: short stacking energy: -145.938
Base-Backbone interact. energy: -0.040
local terms energy: -144.991543
where:
bonds (distance) C4'-P energy: -29.270
bonds (distance) P-C4' energy: -27.679
flat angles C4'-P-C4' energy: -26.142
flat angles P-C4'-P energy: -19.112
tors. eta vs tors. theta energy: -42.788
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: 9, replica: 2
=====================================
Write number: 249
Temperature: 1.300000
Total energy: -479.598963 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -479.598963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -480.054425 (E_RNA)
where:
Base-Base interactions energy: -354.425
where: short stacking energy: -134.485
Base-Backbone interact. energy: -0.531
local terms energy: -125.098435
where:
bonds (distance) C4'-P energy: -20.503
bonds (distance) P-C4' energy: -15.411
flat angles C4'-P-C4' energy: -26.906
flat angles P-C4'-P energy: -18.855
tors. eta vs tors. theta energy: -43.424
Dist. restrs. and SS energy: 0.455 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 249
Temperature: 1.350000
Total energy: -432.424836 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -432.424836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -433.384003 (E_RNA)
where:
Base-Base interactions energy: -319.639
where: short stacking energy: -120.863
Base-Backbone interact. energy: 10.192
local terms energy: -123.937700
where:
bonds (distance) C4'-P energy: -25.212
bonds (distance) P-C4' energy: -24.304
flat angles C4'-P-C4' energy: -23.948
flat angles P-C4'-P energy: -19.573
tors. eta vs tors. theta energy: -30.901
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: 6
=====================================
Write number: 250
Temperature: 0.900000
Total energy: -559.165351 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.165351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.303941 (E_RNA)
where:
Base-Base interactions energy: -399.174
where: short stacking energy: -154.535
Base-Backbone interact. energy: -0.292
local terms energy: -159.838532
where:
bonds (distance) C4'-P energy: -29.313
bonds (distance) P-C4' energy: -33.232
flat angles C4'-P-C4' energy: -27.492
flat angles P-C4'-P energy: -21.836
tors. eta vs tors. theta energy: -47.966
Dist. restrs. and SS energy: 0.139 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 250
Temperature: 0.950000
Total energy: -559.315043 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.315043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.494926 (E_RNA)
where:
Base-Base interactions energy: -392.889
where: short stacking energy: -159.013
Base-Backbone interact. energy: -0.081
local terms energy: -167.528843
where:
bonds (distance) C4'-P energy: -28.483
bonds (distance) P-C4' energy: -31.059
flat angles C4'-P-C4' energy: -35.234
flat angles P-C4'-P energy: -21.153
tors. eta vs tors. theta energy: -51.600
Dist. restrs. and SS energy: 0.180 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.004 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 250
Temperature: 1.000000
Total energy: -538.699168 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.699168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.790043 (E_RNA)
where:
Base-Base interactions energy: -382.791
where: short stacking energy: -149.694
Base-Backbone interact. energy: -0.228
local terms energy: -156.770661
where:
bonds (distance) C4'-P energy: -29.195
bonds (distance) P-C4' energy: -29.384
flat angles C4'-P-C4' energy: -30.931
flat angles P-C4'-P energy: -23.935
tors. eta vs tors. theta energy: -43.324
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: 4, replica: 7
=====================================
Write number: 250
Temperature: 1.050000
Total energy: -534.358445 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.358445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.648535 (E_RNA)
where:
Base-Base interactions energy: -383.983
where: short stacking energy: -148.239
Base-Backbone interact. energy: -0.056
local terms energy: -150.609342
where:
bonds (distance) C4'-P energy: -29.169
bonds (distance) P-C4' energy: -23.964
flat angles C4'-P-C4' energy: -28.645
flat angles P-C4'-P energy: -23.425
tors. eta vs tors. theta energy: -45.406
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: 8
=====================================
Write number: 250
Temperature: 1.100000
Total energy: -530.645095 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.645095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.740413 (E_RNA)
where:
Base-Base interactions energy: -382.994
where: short stacking energy: -148.955
Base-Backbone interact. energy: -0.051
local terms energy: -147.694889
where:
bonds (distance) C4'-P energy: -23.099
bonds (distance) P-C4' energy: -25.318
flat angles C4'-P-C4' energy: -35.240
flat angles P-C4'-P energy: -20.238
tors. eta vs tors. theta energy: -43.800
Dist. restrs. and SS energy: 0.095 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 250
Temperature: 1.150000
Total energy: -521.693153 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.693153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.038279 (E_RNA)
where:
Base-Base interactions energy: -373.921
where: short stacking energy: -150.234
Base-Backbone interact. energy: -0.292
local terms energy: -147.825442
where:
bonds (distance) C4'-P energy: -20.519
bonds (distance) P-C4' energy: -27.624
flat angles C4'-P-C4' energy: -32.247
flat angles P-C4'-P energy: -19.676
tors. eta vs tors. theta energy: -47.760
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: 3
=====================================
Write number: 250
Temperature: 1.200000
Total energy: -509.202413 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.202413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.638101 (E_RNA)
where:
Base-Base interactions energy: -371.890
where: short stacking energy: -141.990
Base-Backbone interact. energy: 1.200
local terms energy: -138.948460
where:
bonds (distance) C4'-P energy: -26.727
bonds (distance) P-C4' energy: -25.257
flat angles C4'-P-C4' energy: -26.546
flat angles P-C4'-P energy: -20.126
tors. eta vs tors. theta energy: -40.293
Dist. restrs. and SS energy: 0.436 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 250
Temperature: 1.250000
Total energy: -506.713410 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.713410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.982418 (E_RNA)
where:
Base-Base interactions energy: -372.357
where: short stacking energy: -154.998
Base-Backbone interact. energy: -0.007
local terms energy: -134.642020
where:
bonds (distance) C4'-P energy: -26.045
bonds (distance) P-C4' energy: -15.241
flat angles C4'-P-C4' energy: -24.407
flat angles P-C4'-P energy: -25.683
tors. eta vs tors. theta energy: -43.266
Dist. restrs. and SS energy: 0.269 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.024 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 250
Temperature: 1.300000
Total energy: -498.284598 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -498.284598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -498.868570 (E_RNA)
where:
Base-Base interactions energy: -361.201
where: short stacking energy: -137.008
Base-Backbone interact. energy: -0.338
local terms energy: -137.329635
where:
bonds (distance) C4'-P energy: -22.474
bonds (distance) P-C4' energy: -24.592
flat angles C4'-P-C4' energy: -28.528
flat angles P-C4'-P energy: -18.434
tors. eta vs tors. theta energy: -43.301
Dist. restrs. and SS energy: 0.584 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 250
Temperature: 1.350000
Total energy: -447.951284 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -447.951284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -452.113584 (E_RNA)
where:
Base-Base interactions energy: -325.980
where: short stacking energy: -121.505
Base-Backbone interact. energy: -0.039
local terms energy: -126.094761
where:
bonds (distance) C4'-P energy: -26.840
bonds (distance) P-C4' energy: -23.881
flat angles C4'-P-C4' energy: -26.701
flat angles P-C4'-P energy: -19.080
tors. eta vs tors. theta energy: -29.593
Dist. restrs. and SS energy: 4.162 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 251
Temperature: 0.900000
Total energy: -559.533830 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.533830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.970463 (E_RNA)
where:
Base-Base interactions energy: -395.298
where: short stacking energy: -154.640
Base-Backbone interact. energy: -0.205
local terms energy: -164.467956
where:
bonds (distance) C4'-P energy: -29.366
bonds (distance) P-C4' energy: -29.519
flat angles C4'-P-C4' energy: -31.470
flat angles P-C4'-P energy: -26.073
tors. eta vs tors. theta energy: -48.039
Dist. restrs. and SS energy: 0.437 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 251
Temperature: 0.950000
Total energy: -557.849864 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.849864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.090445 (E_RNA)
where:
Base-Base interactions energy: -393.924
where: short stacking energy: -153.173
Base-Backbone interact. energy: -0.280
local terms energy: -163.886348
where:
bonds (distance) C4'-P energy: -31.051
bonds (distance) P-C4' energy: -25.717
flat angles C4'-P-C4' energy: -36.733
flat angles P-C4'-P energy: -22.032
tors. eta vs tors. theta energy: -48.354
Dist. restrs. and SS energy: 0.241 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 251
Temperature: 1.000000
Total energy: -553.996017 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.996017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.373974 (E_RNA)
where:
Base-Base interactions energy: -390.653
where: short stacking energy: -154.750
Base-Backbone interact. energy: -0.001
local terms energy: -163.719741
where:
bonds (distance) C4'-P energy: -30.867
bonds (distance) P-C4' energy: -28.083
flat angles C4'-P-C4' energy: -31.803
flat angles P-C4'-P energy: -22.798
tors. eta vs tors. theta energy: -50.169
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: 8
=====================================
Write number: 251
Temperature: 1.050000
Total energy: -534.256554 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.256554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.582631 (E_RNA)
where:
Base-Base interactions energy: -382.158
where: short stacking energy: -143.492
Base-Backbone interact. energy: -0.087
local terms energy: -152.337745
where:
bonds (distance) C4'-P energy: -22.535
bonds (distance) P-C4' energy: -26.832
flat angles C4'-P-C4' energy: -30.849
flat angles P-C4'-P energy: -25.023
tors. eta vs tors. theta energy: -47.098
Dist. restrs. and SS energy: 0.326 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 251
Temperature: 1.100000
Total energy: -526.055912 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.055912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.571060 (E_RNA)
where:
Base-Base interactions energy: -377.327
where: short stacking energy: -147.088
Base-Backbone interact. energy: -0.331
local terms energy: -148.913079
where:
bonds (distance) C4'-P energy: -28.798
bonds (distance) P-C4' energy: -19.437
flat angles C4'-P-C4' energy: -30.061
flat angles P-C4'-P energy: -25.433
tors. eta vs tors. theta energy: -45.185
Dist. restrs. and SS energy: 0.515 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 251
Temperature: 1.150000
Total energy: -527.769990 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.769990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.966485 (E_RNA)
where:
Base-Base interactions energy: -372.170
where: short stacking energy: -143.161
Base-Backbone interact. energy: -0.003
local terms energy: -155.792564
where:
bonds (distance) C4'-P energy: -28.375
bonds (distance) P-C4' energy: -27.556
flat angles C4'-P-C4' energy: -32.774
flat angles P-C4'-P energy: -17.597
tors. eta vs tors. theta energy: -49.490
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: 7, replica: 3
=====================================
Write number: 251
Temperature: 1.200000
Total energy: -511.230913 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.230913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.125091 (E_RNA)
where:
Base-Base interactions energy: -366.825
where: short stacking energy: -146.126
Base-Backbone interact. energy: -0.006
local terms energy: -145.294773
where:
bonds (distance) C4'-P energy: -24.679
bonds (distance) P-C4' energy: -30.698
flat angles C4'-P-C4' energy: -27.671
flat angles P-C4'-P energy: -17.282
tors. eta vs tors. theta energy: -44.965
Dist. restrs. and SS energy: 0.894 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 251
Temperature: 1.250000
Total energy: -496.651233 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -496.651233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -497.022985 (E_RNA)
where:
Base-Base interactions energy: -352.468
where: short stacking energy: -134.213
Base-Backbone interact. energy: -0.095
local terms energy: -144.459856
where:
bonds (distance) C4'-P energy: -28.961
bonds (distance) P-C4' energy: -25.016
flat angles C4'-P-C4' energy: -24.312
flat angles P-C4'-P energy: -19.718
tors. eta vs tors. theta energy: -46.453
Dist. restrs. and SS energy: 0.372 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 251
Temperature: 1.300000
Total energy: -509.144491 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.144491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.575913 (E_RNA)
where:
Base-Base interactions energy: -364.462
where: short stacking energy: -142.802
Base-Backbone interact. energy: -0.001
local terms energy: -145.113422
where:
bonds (distance) C4'-P energy: -27.156
bonds (distance) P-C4' energy: -26.520
flat angles C4'-P-C4' energy: -30.123
flat angles P-C4'-P energy: -17.554
tors. eta vs tors. theta energy: -43.761
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: 251
Temperature: 1.350000
Total energy: -420.563068 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -420.563068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -421.567589 (E_RNA)
where:
Base-Base interactions energy: -309.443
where: short stacking energy: -119.796
Base-Backbone interact. energy: -0.695
local terms energy: -111.430469
where:
bonds (distance) C4'-P energy: -19.908
bonds (distance) P-C4' energy: -21.818
flat angles C4'-P-C4' energy: -21.998
flat angles P-C4'-P energy: -18.892
tors. eta vs tors. theta energy: -28.814
Dist. restrs. and SS energy: 1.005 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 252
Temperature: 0.900000
Total energy: -561.584075 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.584075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.630580 (E_RNA)
where:
Base-Base interactions energy: -395.392
where: short stacking energy: -156.361
Base-Backbone interact. energy: -0.108
local terms energy: -166.130174
where:
bonds (distance) C4'-P energy: -28.429
bonds (distance) P-C4' energy: -31.942
flat angles C4'-P-C4' energy: -33.780
flat angles P-C4'-P energy: -22.262
tors. eta vs tors. theta energy: -49.717
Dist. restrs. and SS energy: 0.047 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 252
Temperature: 0.950000
Total energy: -544.677177 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.677177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.925864 (E_RNA)
where:
Base-Base interactions energy: -391.117
where: short stacking energy: -151.403
Base-Backbone interact. energy: -0.003
local terms energy: -153.805054
where:
bonds (distance) C4'-P energy: -30.709
bonds (distance) P-C4' energy: -26.381
flat angles C4'-P-C4' energy: -28.879
flat angles P-C4'-P energy: -19.581
tors. eta vs tors. theta energy: -48.256
Dist. restrs. and SS energy: 0.249 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 252
Temperature: 1.000000
Total energy: -550.459441 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.459441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.809383 (E_RNA)
where:
Base-Base interactions energy: -389.681
where: short stacking energy: -150.353
Base-Backbone interact. energy: -0.002
local terms energy: -161.126833
where:
bonds (distance) C4'-P energy: -23.236
bonds (distance) P-C4' energy: -27.493
flat angles C4'-P-C4' energy: -32.124
flat angles P-C4'-P energy: -27.855
tors. eta vs tors. theta energy: -50.419
Dist. restrs. and SS energy: 0.350 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 252
Temperature: 1.050000
Total energy: -539.268226 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.268226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.890837 (E_RNA)
where:
Base-Base interactions energy: -376.678
where: short stacking energy: -150.243
Base-Backbone interact. energy: -0.007
local terms energy: -163.205817
where:
bonds (distance) C4'-P energy: -26.798
bonds (distance) P-C4' energy: -25.345
flat angles C4'-P-C4' energy: -34.860
flat angles P-C4'-P energy: -24.626
tors. eta vs tors. theta energy: -51.577
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: 10
=====================================
Write number: 252
Temperature: 1.100000
Total energy: -530.534965 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.534965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.121474 (E_RNA)
where:
Base-Base interactions energy: -372.547
where: short stacking energy: -147.381
Base-Backbone interact. energy: -0.008
local terms energy: -158.566934
where:
bonds (distance) C4'-P energy: -27.701
bonds (distance) P-C4' energy: -25.979
flat angles C4'-P-C4' energy: -32.372
flat angles P-C4'-P energy: -24.442
tors. eta vs tors. theta energy: -48.073
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: 7
=====================================
Write number: 252
Temperature: 1.150000
Total energy: -524.673796 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.673796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.886264 (E_RNA)
where:
Base-Base interactions energy: -371.671
where: short stacking energy: -144.861
Base-Backbone interact. energy: -0.162
local terms energy: -153.053183
where:
bonds (distance) C4'-P energy: -22.861
bonds (distance) P-C4' energy: -27.598
flat angles C4'-P-C4' energy: -30.298
flat angles P-C4'-P energy: -23.662
tors. eta vs tors. theta energy: -48.636
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: 3
=====================================
Write number: 252
Temperature: 1.200000
Total energy: -518.082039 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.082039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.126558 (E_RNA)
where:
Base-Base interactions energy: -374.366
where: short stacking energy: -139.860
Base-Backbone interact. energy: -0.146
local terms energy: -143.614869
where:
bonds (distance) C4'-P energy: -27.489
bonds (distance) P-C4' energy: -29.379
flat angles C4'-P-C4' energy: -25.275
flat angles P-C4'-P energy: -16.958
tors. eta vs tors. theta energy: -44.514
Dist. restrs. and SS energy: 0.045 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 252
Temperature: 1.250000
Total energy: -485.504176 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -485.504176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -485.844556 (E_RNA)
where:
Base-Base interactions energy: -352.441
where: short stacking energy: -135.677
Base-Backbone interact. energy: -0.003
local terms energy: -133.400463
where:
bonds (distance) C4'-P energy: -27.258
bonds (distance) P-C4' energy: -21.615
flat angles C4'-P-C4' energy: -26.962
flat angles P-C4'-P energy: -13.108
tors. eta vs tors. theta energy: -44.457
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: 4
=====================================
Write number: 252
Temperature: 1.300000
Total energy: -507.746114 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.746114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.222124 (E_RNA)
where:
Base-Base interactions energy: -377.117
where: short stacking energy: -145.497
Base-Backbone interact. energy: -0.026
local terms energy: -131.079665
where:
bonds (distance) C4'-P energy: -20.045
bonds (distance) P-C4' energy: -20.928
flat angles C4'-P-C4' energy: -30.137
flat angles P-C4'-P energy: -15.255
tors. eta vs tors. theta energy: -44.714
Dist. restrs. and SS energy: 0.476 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 252
Temperature: 1.350000
Total energy: -446.751058 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -446.751058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -448.495017 (E_RNA)
where:
Base-Base interactions energy: -313.153
where: short stacking energy: -113.558
Base-Backbone interact. energy: -0.496
local terms energy: -134.846420
where:
bonds (distance) C4'-P energy: -28.135
bonds (distance) P-C4' energy: -26.524
flat angles C4'-P-C4' energy: -30.077
flat angles P-C4'-P energy: -21.172
tors. eta vs tors. theta energy: -28.939
Dist. restrs. and SS energy: 1.744 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 253
Temperature: 0.900000
Total energy: -568.959565 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -568.959565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -569.129198 (E_RNA)
where:
Base-Base interactions energy: -403.824
where: short stacking energy: -160.303
Base-Backbone interact. energy: -0.239
local terms energy: -165.066677
where:
bonds (distance) C4'-P energy: -31.464
bonds (distance) P-C4' energy: -21.045
flat angles C4'-P-C4' energy: -31.951
flat angles P-C4'-P energy: -29.093
tors. eta vs tors. theta energy: -51.515
Dist. restrs. and SS energy: 0.170 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 253
Temperature: 0.950000
Total energy: -568.856874 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -568.856874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -569.129090 (E_RNA)
where:
Base-Base interactions energy: -404.482
where: short stacking energy: -163.796
Base-Backbone interact. energy: 0.159
local terms energy: -164.805424
where:
bonds (distance) C4'-P energy: -24.259
bonds (distance) P-C4' energy: -33.423
flat angles C4'-P-C4' energy: -33.221
flat angles P-C4'-P energy: -23.132
tors. eta vs tors. theta energy: -50.770
Dist. restrs. and SS energy: 0.272 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 253
Temperature: 1.000000
Total energy: -541.507737 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.507737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.708376 (E_RNA)
where:
Base-Base interactions energy: -389.354
where: short stacking energy: -149.428
Base-Backbone interact. energy: -0.050
local terms energy: -152.304524
where:
bonds (distance) C4'-P energy: -23.510
bonds (distance) P-C4' energy: -27.525
flat angles C4'-P-C4' energy: -32.464
flat angles P-C4'-P energy: -21.850
tors. eta vs tors. theta energy: -46.957
Dist. restrs. and SS energy: 0.201 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 253
Temperature: 1.050000
Total energy: -528.773481 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.773481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.943858 (E_RNA)
where:
Base-Base interactions energy: -377.122
where: short stacking energy: -146.221
Base-Backbone interact. energy: -0.292
local terms energy: -151.530227
where:
bonds (distance) C4'-P energy: -30.113
bonds (distance) P-C4' energy: -28.362
flat angles C4'-P-C4' energy: -26.663
flat angles P-C4'-P energy: -20.714
tors. eta vs tors. theta energy: -45.678
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: 8
=====================================
Write number: 253
Temperature: 1.100000
Total energy: -536.464839 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.464839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.989548 (E_RNA)
where:
Base-Base interactions energy: -384.301
where: short stacking energy: -150.837
Base-Backbone interact. energy: -0.208
local terms energy: -152.481124
where:
bonds (distance) C4'-P energy: -29.403
bonds (distance) P-C4' energy: -27.990
flat angles C4'-P-C4' energy: -30.914
flat angles P-C4'-P energy: -19.532
tors. eta vs tors. theta energy: -44.642
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: 3
=====================================
Write number: 253
Temperature: 1.150000
Total energy: -529.488788 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.488788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.516893 (E_RNA)
where:
Base-Base interactions energy: -384.681
where: short stacking energy: -149.352
Base-Backbone interact. energy: -0.071
local terms energy: -144.764881
where:
bonds (distance) C4'-P energy: -25.130
bonds (distance) P-C4' energy: -21.968
flat angles C4'-P-C4' energy: -28.667
flat angles P-C4'-P energy: -22.229
tors. eta vs tors. theta energy: -46.772
Dist. restrs. and SS energy: 0.028 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 253
Temperature: 1.200000
Total energy: -518.880845 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.880845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.482745 (E_RNA)
where:
Base-Base interactions energy: -372.454
where: short stacking energy: -144.397
Base-Backbone interact. energy: -0.168
local terms energy: -146.860978
where:
bonds (distance) C4'-P energy: -22.476
bonds (distance) P-C4' energy: -25.168
flat angles C4'-P-C4' energy: -29.697
flat angles P-C4'-P energy: -20.575
tors. eta vs tors. theta energy: -48.944
Dist. restrs. and SS energy: 0.602 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 253
Temperature: 1.250000
Total energy: -513.693176 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.693176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.312994 (E_RNA)
where:
Base-Base interactions energy: -362.642
where: short stacking energy: -140.073
Base-Backbone interact. energy: -0.003
local terms energy: -151.668079
where:
bonds (distance) C4'-P energy: -29.489
bonds (distance) P-C4' energy: -26.759
flat angles C4'-P-C4' energy: -29.396
flat angles P-C4'-P energy: -22.297
tors. eta vs tors. theta energy: -43.727
Dist. restrs. and SS energy: 0.620 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 253
Temperature: 1.300000
Total energy: -475.306978 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -475.306978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -476.049486 (E_RNA)
where:
Base-Base interactions energy: -355.566
where: short stacking energy: -138.549
Base-Backbone interact. energy: -0.006
local terms energy: -120.613954
where:
bonds (distance) C4'-P energy: -20.707
bonds (distance) P-C4' energy: -22.086
flat angles C4'-P-C4' energy: -21.707
flat angles P-C4'-P energy: -14.136
tors. eta vs tors. theta energy: -41.978
Dist. restrs. and SS energy: 0.743 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.136 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 253
Temperature: 1.350000
Total energy: -431.412376 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -431.412376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -432.483221 (E_RNA)
where:
Base-Base interactions energy: -317.455
where: short stacking energy: -109.651
Base-Backbone interact. energy: 1.165
local terms energy: -116.193276
where:
bonds (distance) C4'-P energy: -19.694
bonds (distance) P-C4' energy: -24.782
flat angles C4'-P-C4' energy: -23.896
flat angles P-C4'-P energy: -16.903
tors. eta vs tors. theta energy: -30.919
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: 1, replica: 1
=====================================
Write number: 254
Temperature: 0.900000
Total energy: -562.561786 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.561786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.886687 (E_RNA)
where:
Base-Base interactions energy: -399.354
where: short stacking energy: -157.235
Base-Backbone interact. energy: -0.156
local terms energy: -163.376565
where:
bonds (distance) C4'-P energy: -25.089
bonds (distance) P-C4' energy: -29.881
flat angles C4'-P-C4' energy: -33.723
flat angles P-C4'-P energy: -25.170
tors. eta vs tors. theta energy: -49.514
Dist. restrs. and SS energy: 0.325 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 254
Temperature: 0.950000
Total energy: -567.126897 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -567.126897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -567.171367 (E_RNA)
where:
Base-Base interactions energy: -404.574
where: short stacking energy: -161.911
Base-Backbone interact. energy: -0.013
local terms energy: -162.584207
where:
bonds (distance) C4'-P energy: -24.180
bonds (distance) P-C4' energy: -27.380
flat angles C4'-P-C4' energy: -35.254
flat angles P-C4'-P energy: -22.224
tors. eta vs tors. theta energy: -53.547
Dist. restrs. and SS energy: 0.044 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 254
Temperature: 1.000000
Total energy: -544.076687 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.076687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.292762 (E_RNA)
where:
Base-Base interactions energy: -392.381
where: short stacking energy: -161.457
Base-Backbone interact. energy: -0.627
local terms energy: -151.284759
where:
bonds (distance) C4'-P energy: -24.324
bonds (distance) P-C4' energy: -24.181
flat angles C4'-P-C4' energy: -32.154
flat angles P-C4'-P energy: -22.737
tors. eta vs tors. theta energy: -47.889
Dist. restrs. and SS energy: 0.216 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 254
Temperature: 1.050000
Total energy: -549.287462 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.287462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.703587 (E_RNA)
where:
Base-Base interactions energy: -387.529
where: short stacking energy: -149.358
Base-Backbone interact. energy: -0.080
local terms energy: -162.435637
where:
bonds (distance) C4'-P energy: -29.746
bonds (distance) P-C4' energy: -31.108
flat angles C4'-P-C4' energy: -32.924
flat angles P-C4'-P energy: -22.095
tors. eta vs tors. theta energy: -46.563
Dist. restrs. and SS energy: 0.416 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.341 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 254
Temperature: 1.100000
Total energy: -527.244750 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.244750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.641368 (E_RNA)
where:
Base-Base interactions energy: -379.368
where: short stacking energy: -144.125
Base-Backbone interact. energy: -0.107
local terms energy: -148.166053
where:
bonds (distance) C4'-P energy: -28.376
bonds (distance) P-C4' energy: -19.701
flat angles C4'-P-C4' energy: -33.723
flat angles P-C4'-P energy: -21.743
tors. eta vs tors. theta energy: -44.623
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: 8
=====================================
Write number: 254
Temperature: 1.150000
Total energy: -542.152700 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.152700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.424641 (E_RNA)
where:
Base-Base interactions energy: -385.124
where: short stacking energy: -145.643
Base-Backbone interact. energy: -0.006
local terms energy: -157.294560
where:
bonds (distance) C4'-P energy: -27.597
bonds (distance) P-C4' energy: -28.102
flat angles C4'-P-C4' energy: -32.250
flat angles P-C4'-P energy: -22.896
tors. eta vs tors. theta energy: -46.450
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: 4
=====================================
Write number: 254
Temperature: 1.200000
Total energy: -502.650760 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.650760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.317929 (E_RNA)
where:
Base-Base interactions energy: -365.944
where: short stacking energy: -142.032
Base-Backbone interact. energy: -0.598
local terms energy: -136.775777
where:
bonds (distance) C4'-P energy: -23.686
bonds (distance) P-C4' energy: -28.403
flat angles C4'-P-C4' energy: -26.145
flat angles P-C4'-P energy: -17.039
tors. eta vs tors. theta energy: -41.504
Dist. restrs. and SS energy: 0.667 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 254
Temperature: 1.250000
Total energy: -511.357119 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.357119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.851826 (E_RNA)
where:
Base-Base interactions energy: -374.078
where: short stacking energy: -150.203
Base-Backbone interact. energy: -0.178
local terms energy: -137.595580
where:
bonds (distance) C4'-P energy: -17.421
bonds (distance) P-C4' energy: -23.673
flat angles C4'-P-C4' energy: -29.557
flat angles P-C4'-P energy: -19.942
tors. eta vs tors. theta energy: -47.003
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: 2
=====================================
Write number: 254
Temperature: 1.300000
Total energy: -487.343954 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -487.343954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -488.150094 (E_RNA)
where:
Base-Base interactions energy: -355.896
where: short stacking energy: -141.817
Base-Backbone interact. energy: -0.234
local terms energy: -132.163253
where:
bonds (distance) C4'-P energy: -23.672
bonds (distance) P-C4' energy: -22.904
flat angles C4'-P-C4' energy: -26.163
flat angles P-C4'-P energy: -14.883
tors. eta vs tors. theta energy: -44.542
Dist. restrs. and SS energy: 0.806 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.143 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 254
Temperature: 1.350000
Total energy: -427.961542 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -427.961542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -430.775550 (E_RNA)
where:
Base-Base interactions energy: -317.835
where: short stacking energy: -120.672
Base-Backbone interact. energy: 0.246
local terms energy: -113.185974
where:
bonds (distance) C4'-P energy: -9.573
bonds (distance) P-C4' energy: -21.660
flat angles C4'-P-C4' energy: -27.846
flat angles P-C4'-P energy: -20.176
tors. eta vs tors. theta energy: -33.930
Dist. restrs. and SS energy: 2.814 (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: 1
=====================================
Write number: 255
Temperature: 0.900000
Total energy: -565.274182 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.274182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.307806 (E_RNA)
where:
Base-Base interactions energy: -402.772
where: short stacking energy: -155.504
Base-Backbone interact. energy: -0.002
local terms energy: -163.124149
where:
bonds (distance) C4'-P energy: -30.441
bonds (distance) P-C4' energy: -32.888
flat angles C4'-P-C4' energy: -30.561
flat angles P-C4'-P energy: -23.761
tors. eta vs tors. theta energy: -45.474
Dist. restrs. and SS energy: 0.034 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.591 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 255
Temperature: 0.950000
Total energy: -565.073452 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.073452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.507315 (E_RNA)
where:
Base-Base interactions energy: -401.097
where: short stacking energy: -163.371
Base-Backbone interact. energy: -0.000
local terms energy: -164.409970
where:
bonds (distance) C4'-P energy: -29.105
bonds (distance) P-C4' energy: -31.579
flat angles C4'-P-C4' energy: -29.687
flat angles P-C4'-P energy: -26.101
tors. eta vs tors. theta energy: -47.939
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: 9
=====================================
Write number: 255
Temperature: 1.000000
Total energy: -544.738765 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.738765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.126197 (E_RNA)
where:
Base-Base interactions energy: -386.841
where: short stacking energy: -153.306
Base-Backbone interact. energy: -0.005
local terms energy: -158.280584
where:
bonds (distance) C4'-P energy: -25.183
bonds (distance) P-C4' energy: -22.605
flat angles C4'-P-C4' energy: -34.866
flat angles P-C4'-P energy: -24.727
tors. eta vs tors. theta energy: -50.899
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: 3
=====================================
Write number: 255
Temperature: 1.050000
Total energy: -539.706585 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.706585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.905239 (E_RNA)
where:
Base-Base interactions energy: -386.390
where: short stacking energy: -153.755
Base-Backbone interact. energy: -0.003
local terms energy: -153.512160
where:
bonds (distance) C4'-P energy: -22.072
bonds (distance) P-C4' energy: -32.330
flat angles C4'-P-C4' energy: -28.334
flat angles P-C4'-P energy: -22.296
tors. eta vs tors. theta energy: -48.479
Dist. restrs. and SS energy: 0.199 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 255
Temperature: 1.100000
Total energy: -541.988677 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.988677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.053562 (E_RNA)
where:
Base-Base interactions energy: -383.411
where: short stacking energy: -151.587
Base-Backbone interact. energy: -0.013
local terms energy: -158.629143
where:
bonds (distance) C4'-P energy: -26.467
bonds (distance) P-C4' energy: -30.178
flat angles C4'-P-C4' energy: -31.579
flat angles P-C4'-P energy: -22.795
tors. eta vs tors. theta energy: -47.611
Dist. restrs. and SS energy: 0.065 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 255
Temperature: 1.150000
Total energy: -524.931619 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.931619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.585627 (E_RNA)
where:
Base-Base interactions energy: -377.990
where: short stacking energy: -144.937
Base-Backbone interact. energy: -0.070
local terms energy: -147.525792
where:
bonds (distance) C4'-P energy: -25.575
bonds (distance) P-C4' energy: -27.792
flat angles C4'-P-C4' energy: -31.245
flat angles P-C4'-P energy: -15.860
tors. eta vs tors. theta energy: -47.054
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: 4
=====================================
Write number: 255
Temperature: 1.200000
Total energy: -503.754379 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.754379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.468373 (E_RNA)
where:
Base-Base interactions energy: -365.040
where: short stacking energy: -144.234
Base-Backbone interact. energy: -0.004
local terms energy: -139.424153
where:
bonds (distance) C4'-P energy: -22.828
bonds (distance) P-C4' energy: -25.266
flat angles C4'-P-C4' energy: -26.618
flat angles P-C4'-P energy: -19.656
tors. eta vs tors. theta energy: -45.056
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: 7
=====================================
Write number: 255
Temperature: 1.250000
Total energy: -494.856159 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -494.856159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -495.327119 (E_RNA)
where:
Base-Base interactions energy: -351.627
where: short stacking energy: -132.917
Base-Backbone interact. energy: -0.006
local terms energy: -143.693672
where:
bonds (distance) C4'-P energy: -24.459
bonds (distance) P-C4' energy: -26.891
flat angles C4'-P-C4' energy: -26.043
flat angles P-C4'-P energy: -20.353
tors. eta vs tors. theta energy: -45.948
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: 9, replica: 2
=====================================
Write number: 255
Temperature: 1.300000
Total energy: -488.110497 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -488.110497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -488.895634 (E_RNA)
where:
Base-Base interactions energy: -355.981
where: short stacking energy: -135.912
Base-Backbone interact. energy: -0.002
local terms energy: -132.913132
where:
bonds (distance) C4'-P energy: -23.701
bonds (distance) P-C4' energy: -26.296
flat angles C4'-P-C4' energy: -23.992
flat angles P-C4'-P energy: -15.076
tors. eta vs tors. theta energy: -43.848
Dist. restrs. and SS energy: 0.785 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 255
Temperature: 1.350000
Total energy: -425.414247 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -425.414247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -426.917329 (E_RNA)
where:
Base-Base interactions energy: -308.260
where: short stacking energy: -106.801
Base-Backbone interact. energy: 0.933
local terms energy: -119.590215
where:
bonds (distance) C4'-P energy: -24.183
bonds (distance) P-C4' energy: -22.133
flat angles C4'-P-C4' energy: -26.240
flat angles P-C4'-P energy: -16.054
tors. eta vs tors. theta energy: -30.981
Dist. restrs. and SS energy: 1.503 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 256
Temperature: 0.900000
Total energy: -560.354822 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.354822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.603102 (E_RNA)
where:
Base-Base interactions energy: -397.089
where: short stacking energy: -157.185
Base-Backbone interact. energy: -0.051
local terms energy: -163.462869
where:
bonds (distance) C4'-P energy: -28.955
bonds (distance) P-C4' energy: -29.746
flat angles C4'-P-C4' energy: -31.963
flat angles P-C4'-P energy: -24.717
tors. eta vs tors. theta energy: -48.082
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: 256
Temperature: 0.950000
Total energy: -559.194101 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.194101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.229499 (E_RNA)
where:
Base-Base interactions energy: -403.092
where: short stacking energy: -157.331
Base-Backbone interact. energy: -0.002
local terms energy: -156.136258
where:
bonds (distance) C4'-P energy: -24.025
bonds (distance) P-C4' energy: -23.006
flat angles C4'-P-C4' energy: -33.599
flat angles P-C4'-P energy: -27.197
tors. eta vs tors. theta energy: -48.308
Dist. restrs. and SS energy: 0.035 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 256
Temperature: 1.000000
Total energy: -554.719623 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.719623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.971387 (E_RNA)
where:
Base-Base interactions energy: -396.248
where: short stacking energy: -157.708
Base-Backbone interact. energy: -0.003
local terms energy: -158.720154
where:
bonds (distance) C4'-P energy: -25.542
bonds (distance) P-C4' energy: -28.071
flat angles C4'-P-C4' energy: -30.250
flat angles P-C4'-P energy: -24.593
tors. eta vs tors. theta energy: -50.264
Dist. restrs. and SS energy: 0.252 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 256
Temperature: 1.050000
Total energy: -531.850446 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.850446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.336780 (E_RNA)
where:
Base-Base interactions energy: -383.674
where: short stacking energy: -148.635
Base-Backbone interact. energy: -0.008
local terms energy: -148.654694
where:
bonds (distance) C4'-P energy: -21.893
bonds (distance) P-C4' energy: -25.875
flat angles C4'-P-C4' energy: -30.517
flat angles P-C4'-P energy: -23.584
tors. eta vs tors. theta energy: -46.785
Dist. restrs. and SS energy: 0.486 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 256
Temperature: 1.100000
Total energy: -546.725312 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.725312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.076830 (E_RNA)
where:
Base-Base interactions energy: -388.229
where: short stacking energy: -153.986
Base-Backbone interact. energy: -0.179
local terms energy: -158.667968
where:
bonds (distance) C4'-P energy: -27.068
bonds (distance) P-C4' energy: -30.168
flat angles C4'-P-C4' energy: -29.516
flat angles P-C4'-P energy: -22.355
tors. eta vs tors. theta energy: -49.561
Dist. restrs. and SS energy: 0.352 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 256
Temperature: 1.150000
Total energy: -522.130871 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.130871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.264154 (E_RNA)
where:
Base-Base interactions energy: -373.013
where: short stacking energy: -148.045
Base-Backbone interact. energy: -0.001
local terms energy: -149.249914
where:
bonds (distance) C4'-P energy: -23.835
bonds (distance) P-C4' energy: -26.656
flat angles C4'-P-C4' energy: -28.241
flat angles P-C4'-P energy: -20.700
tors. eta vs tors. theta energy: -49.818
Dist. restrs. and SS energy: 0.133 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 256
Temperature: 1.200000
Total energy: -502.087474 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.087474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.349689 (E_RNA)
where:
Base-Base interactions energy: -369.060
where: short stacking energy: -144.829
Base-Backbone interact. energy: -0.085
local terms energy: -133.680835
where:
bonds (distance) C4'-P energy: -25.561
bonds (distance) P-C4' energy: -17.602
flat angles C4'-P-C4' energy: -29.418
flat angles P-C4'-P energy: -19.030
tors. eta vs tors. theta energy: -42.069
Dist. restrs. and SS energy: 0.262 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.477 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 256
Temperature: 1.250000
Total energy: -527.977495 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.977495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.098892 (E_RNA)
where:
Base-Base interactions energy: -376.696
where: short stacking energy: -148.404
Base-Backbone interact. energy: 0.418
local terms energy: -151.820190
where:
bonds (distance) C4'-P energy: -23.155
bonds (distance) P-C4' energy: -25.738
flat angles C4'-P-C4' energy: -30.116
flat angles P-C4'-P energy: -24.974
tors. eta vs tors. theta energy: -47.837
Dist. restrs. and SS energy: 0.121 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 256
Temperature: 1.300000
Total energy: -498.649734 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -498.649734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.313198 (E_RNA)
where:
Base-Base interactions energy: -363.649
where: short stacking energy: -136.014
Base-Backbone interact. energy: -0.401
local terms energy: -135.262515
where:
bonds (distance) C4'-P energy: -30.226
bonds (distance) P-C4' energy: -19.727
flat angles C4'-P-C4' energy: -26.543
flat angles P-C4'-P energy: -19.265
tors. eta vs tors. theta energy: -39.502
Dist. restrs. and SS energy: 0.663 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 256
Temperature: 1.350000
Total energy: -415.969124 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -415.969124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -418.505660 (E_RNA)
where:
Base-Base interactions energy: -309.412
where: short stacking energy: -114.454
Base-Backbone interact. energy: 0.850
local terms energy: -109.943483
where:
bonds (distance) C4'-P energy: -20.096
bonds (distance) P-C4' energy: -13.615
flat angles C4'-P-C4' energy: -27.917
flat angles P-C4'-P energy: -19.257
tors. eta vs tors. theta energy: -29.059
Dist. restrs. and SS energy: 2.537 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 257
Temperature: 0.900000
Total energy: -570.509817 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -570.509817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -570.895436 (E_RNA)
where:
Base-Base interactions energy: -405.804
where: short stacking energy: -159.496
Base-Backbone interact. energy: -0.004
local terms energy: -165.087365
where:
bonds (distance) C4'-P energy: -25.472
bonds (distance) P-C4' energy: -29.453
flat angles C4'-P-C4' energy: -32.585
flat angles P-C4'-P energy: -27.940
tors. eta vs tors. theta energy: -49.637
Dist. restrs. and SS energy: 0.386 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 257
Temperature: 0.950000
Total energy: -551.671597 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.671597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.886952 (E_RNA)
where:
Base-Base interactions energy: -388.126
where: short stacking energy: -155.527
Base-Backbone interact. energy: -0.002
local terms energy: -163.758841
where:
bonds (distance) C4'-P energy: -28.356
bonds (distance) P-C4' energy: -33.688
flat angles C4'-P-C4' energy: -32.893
flat angles P-C4'-P energy: -22.239
tors. eta vs tors. theta energy: -46.584
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: 1
=====================================
Write number: 257
Temperature: 1.000000
Total energy: -542.307860 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.307860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.604439 (E_RNA)
where:
Base-Base interactions energy: -393.356
where: short stacking energy: -155.243
Base-Backbone interact. energy: -0.004
local terms energy: -149.244789
where:
bonds (distance) C4'-P energy: -27.712
bonds (distance) P-C4' energy: -22.608
flat angles C4'-P-C4' energy: -31.100
flat angles P-C4'-P energy: -20.037
tors. eta vs tors. theta energy: -47.788
Dist. restrs. and SS energy: 0.297 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 257
Temperature: 1.050000
Total energy: -531.924491 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.924491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.232839 (E_RNA)
where:
Base-Base interactions energy: -386.595
where: short stacking energy: -154.752
Base-Backbone interact. energy: -0.015
local terms energy: -145.623440
where:
bonds (distance) C4'-P energy: -25.147
bonds (distance) P-C4' energy: -21.238
flat angles C4'-P-C4' energy: -33.032
flat angles P-C4'-P energy: -16.185
tors. eta vs tors. theta energy: -50.022
Dist. restrs. and SS energy: 0.308 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 257
Temperature: 1.100000
Total energy: -534.543169 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.543169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.687948 (E_RNA)
where:
Base-Base interactions energy: -380.823
where: short stacking energy: -154.413
Base-Backbone interact. energy: -0.004
local terms energy: -153.861559
where:
bonds (distance) C4'-P energy: -23.672
bonds (distance) P-C4' energy: -26.145
flat angles C4'-P-C4' energy: -31.905
flat angles P-C4'-P energy: -25.259
tors. eta vs tors. theta energy: -46.881
Dist. restrs. and SS energy: 0.145 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 257
Temperature: 1.150000
Total energy: -527.647176 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.647176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.125681 (E_RNA)
where:
Base-Base interactions energy: -381.187
where: short stacking energy: -156.263
Base-Backbone interact. energy: -0.002
local terms energy: -146.936500
where:
bonds (distance) C4'-P energy: -28.862
bonds (distance) P-C4' energy: -16.538
flat angles C4'-P-C4' energy: -29.800
flat angles P-C4'-P energy: -22.880
tors. eta vs tors. theta energy: -48.856
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: 10
=====================================
Write number: 257
Temperature: 1.200000
Total energy: -507.519951 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.519951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.767630 (E_RNA)
where:
Base-Base interactions energy: -360.616
where: short stacking energy: -133.702
Base-Backbone interact. energy: -0.007
local terms energy: -147.144762
where:
bonds (distance) C4'-P energy: -26.144
bonds (distance) P-C4' energy: -30.103
flat angles C4'-P-C4' energy: -22.741
flat angles P-C4'-P energy: -23.520
tors. eta vs tors. theta energy: -44.637
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: 8, replica: 2
=====================================
Write number: 257
Temperature: 1.250000
Total energy: -507.414014 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.414014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.788491 (E_RNA)
where:
Base-Base interactions energy: -362.033
where: short stacking energy: -140.431
Base-Backbone interact. energy: -0.030
local terms energy: -145.724974
where:
bonds (distance) C4'-P energy: -29.065
bonds (distance) P-C4' energy: -24.912
flat angles C4'-P-C4' energy: -25.445
flat angles P-C4'-P energy: -22.042
tors. eta vs tors. theta energy: -44.260
Dist. restrs. and SS energy: 0.374 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 257
Temperature: 1.300000
Total energy: -501.244004 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.244004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.606692 (E_RNA)
where:
Base-Base interactions energy: -359.940
where: short stacking energy: -136.362
Base-Backbone interact. energy: -0.006
local terms energy: -141.943209
where:
bonds (distance) C4'-P energy: -22.294
bonds (distance) P-C4' energy: -25.950
flat angles C4'-P-C4' energy: -32.309
flat angles P-C4'-P energy: -18.283
tors. eta vs tors. theta energy: -43.107
Dist. restrs. and SS energy: 0.363 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.282 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 257
Temperature: 1.350000
Total energy: -417.768131 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -417.768131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -420.061513 (E_RNA)
where:
Base-Base interactions energy: -304.195
where: short stacking energy: -110.080
Base-Backbone interact. energy: 1.924
local terms energy: -117.790307
where:
bonds (distance) C4'-P energy: -19.084
bonds (distance) P-C4' energy: -19.939
flat angles C4'-P-C4' energy: -23.440
flat angles P-C4'-P energy: -21.622
tors. eta vs tors. theta energy: -33.705
Dist. restrs. and SS energy: 2.293 (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: 3
=====================================
Write number: 258
Temperature: 0.900000
Total energy: -566.201093 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -566.201093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -566.547597 (E_RNA)
where:
Base-Base interactions energy: -401.216
where: short stacking energy: -162.205
Base-Backbone interact. energy: -0.001
local terms energy: -165.330507
where:
bonds (distance) C4'-P energy: -26.701
bonds (distance) P-C4' energy: -32.104
flat angles C4'-P-C4' energy: -33.551
flat angles P-C4'-P energy: -25.003
tors. eta vs tors. theta energy: -47.971
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: 6
=====================================
Write number: 258
Temperature: 0.950000
Total energy: -546.941751 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.941751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.979192 (E_RNA)
where:
Base-Base interactions energy: -391.745
where: short stacking energy: -152.133
Base-Backbone interact. energy: -0.021
local terms energy: -155.213582
where:
bonds (distance) C4'-P energy: -28.224
bonds (distance) P-C4' energy: -25.560
flat angles C4'-P-C4' energy: -31.344
flat angles P-C4'-P energy: -22.422
tors. eta vs tors. theta energy: -47.665
Dist. restrs. and SS energy: 0.037 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 258
Temperature: 1.000000
Total energy: -541.089836 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.089836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.245559 (E_RNA)
where:
Base-Base interactions energy: -389.796
where: short stacking energy: -153.131
Base-Backbone interact. energy: 0.807
local terms energy: -152.256911
where:
bonds (distance) C4'-P energy: -23.957
bonds (distance) P-C4' energy: -32.384
flat angles C4'-P-C4' energy: -29.279
flat angles P-C4'-P energy: -16.680
tors. eta vs tors. theta energy: -49.956
Dist. restrs. and SS energy: 0.156 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 258
Temperature: 1.050000
Total energy: -533.287449 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.287449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.488024 (E_RNA)
where:
Base-Base interactions energy: -389.673
where: short stacking energy: -149.752
Base-Backbone interact. energy: -0.007
local terms energy: -143.807130
where:
bonds (distance) C4'-P energy: -24.118
bonds (distance) P-C4' energy: -25.751
flat angles C4'-P-C4' energy: -32.526
flat angles P-C4'-P energy: -17.881
tors. eta vs tors. theta energy: -43.531
Dist. restrs. and SS energy: 0.201 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 258
Temperature: 1.100000
Total energy: -536.256499 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.256499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.560431 (E_RNA)
where:
Base-Base interactions energy: -384.607
where: short stacking energy: -151.816
Base-Backbone interact. energy: -0.176
local terms energy: -151.777083
where:
bonds (distance) C4'-P energy: -26.532
bonds (distance) P-C4' energy: -22.690
flat angles C4'-P-C4' energy: -30.319
flat angles P-C4'-P energy: -23.687
tors. eta vs tors. theta energy: -48.550
Dist. restrs. and SS energy: 0.304 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 258
Temperature: 1.150000
Total energy: -539.517625 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.517625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.144006 (E_RNA)
where:
Base-Base interactions energy: -386.926
where: short stacking energy: -150.983
Base-Backbone interact. energy: -0.182
local terms energy: -153.036001
where:
bonds (distance) C4'-P energy: -29.862
bonds (distance) P-C4' energy: -20.266
flat angles C4'-P-C4' energy: -33.191
flat angles P-C4'-P energy: -23.705
tors. eta vs tors. theta energy: -46.012
Dist. restrs. and SS energy: 0.626 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 258
Temperature: 1.200000
Total energy: -525.145234 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.145234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.331003 (E_RNA)
where:
Base-Base interactions energy: -391.576
where: short stacking energy: -154.550
Base-Backbone interact. energy: -0.607
local terms energy: -133.147884
where:
bonds (distance) C4'-P energy: -24.022
bonds (distance) P-C4' energy: -23.674
flat angles C4'-P-C4' energy: -23.489
flat angles P-C4'-P energy: -12.835
tors. eta vs tors. theta energy: -49.129
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: 8, replica: 10
=====================================
Write number: 258
Temperature: 1.250000
Total energy: -513.907347 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.907347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.327952 (E_RNA)
where:
Base-Base interactions energy: -364.763
where: short stacking energy: -142.219
Base-Backbone interact. energy: -0.451
local terms energy: -149.113625
where:
bonds (distance) C4'-P energy: -21.663
bonds (distance) P-C4' energy: -32.194
flat angles C4'-P-C4' energy: -32.396
flat angles P-C4'-P energy: -15.445
tors. eta vs tors. theta energy: -47.416
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: 4
=====================================
Write number: 258
Temperature: 1.300000
Total energy: -495.693927 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -495.693927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -496.085755 (E_RNA)
where:
Base-Base interactions energy: -366.274
where: short stacking energy: -142.382
Base-Backbone interact. energy: 0.062
local terms energy: -129.874028
where:
bonds (distance) C4'-P energy: -22.762
bonds (distance) P-C4' energy: -23.967
flat angles C4'-P-C4' energy: -25.497
flat angles P-C4'-P energy: -13.894
tors. eta vs tors. theta energy: -43.755
Dist. restrs. and SS energy: 0.392 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 258
Temperature: 1.350000
Total energy: -424.247223 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -424.247223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -425.267503 (E_RNA)
where:
Base-Base interactions energy: -312.663
where: short stacking energy: -105.904
Base-Backbone interact. energy: -0.640
local terms energy: -111.963781
where:
bonds (distance) C4'-P energy: -22.318
bonds (distance) P-C4' energy: -23.673
flat angles C4'-P-C4' energy: -23.843
flat angles P-C4'-P energy: -11.922
tors. eta vs tors. theta energy: -30.209
Dist. restrs. and SS energy: 1.020 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 259
Temperature: 0.900000
Total energy: -550.827806 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.827806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.032071 (E_RNA)
where:
Base-Base interactions energy: -387.717
where: short stacking energy: -152.388
Base-Backbone interact. energy: -0.030
local terms energy: -163.284982
where:
bonds (distance) C4'-P energy: -27.550
bonds (distance) P-C4' energy: -31.257
flat angles C4'-P-C4' energy: -31.576
flat angles P-C4'-P energy: -26.921
tors. eta vs tors. theta energy: -45.981
Dist. restrs. and SS energy: 0.204 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 259
Temperature: 0.950000
Total energy: -545.386133 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.386133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.485631 (E_RNA)
where:
Base-Base interactions energy: -396.228
where: short stacking energy: -149.511
Base-Backbone interact. energy: -0.137
local terms energy: -149.821360
where:
bonds (distance) C4'-P energy: -26.052
bonds (distance) P-C4' energy: -24.899
flat angles C4'-P-C4' energy: -27.357
flat angles P-C4'-P energy: -25.219
tors. eta vs tors. theta energy: -46.295
Dist. restrs. and SS energy: 0.099 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.701 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 259
Temperature: 1.000000
Total energy: -545.730323 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.730323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.833246 (E_RNA)
where:
Base-Base interactions energy: -387.430
where: short stacking energy: -147.828
Base-Backbone interact. energy: -0.048
local terms energy: -158.354705
where:
bonds (distance) C4'-P energy: -27.208
bonds (distance) P-C4' energy: -27.391
flat angles C4'-P-C4' energy: -29.726
flat angles P-C4'-P energy: -26.789
tors. eta vs tors. theta energy: -47.240
Dist. restrs. and SS energy: 0.103 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 259
Temperature: 1.050000
Total energy: -529.527458 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.527458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.781410 (E_RNA)
where:
Base-Base interactions energy: -379.885
where: short stacking energy: -143.874
Base-Backbone interact. energy: -0.035
local terms energy: -149.861707
where:
bonds (distance) C4'-P energy: -27.196
bonds (distance) P-C4' energy: -26.339
flat angles C4'-P-C4' energy: -29.515
flat angles P-C4'-P energy: -23.453
tors. eta vs tors. theta energy: -43.360
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: 1
=====================================
Write number: 259
Temperature: 1.100000
Total energy: -532.920554 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.920554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.090128 (E_RNA)
where:
Base-Base interactions energy: -382.983
where: short stacking energy: -148.184
Base-Backbone interact. energy: -0.036
local terms energy: -150.072044
where:
bonds (distance) C4'-P energy: -29.016
bonds (distance) P-C4' energy: -25.261
flat angles C4'-P-C4' energy: -31.127
flat angles P-C4'-P energy: -20.465
tors. eta vs tors. theta energy: -44.204
Dist. restrs. and SS energy: 0.170 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 259
Temperature: 1.150000
Total energy: -520.606695 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.606695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.830659 (E_RNA)
where:
Base-Base interactions energy: -374.389
where: short stacking energy: -139.885
Base-Backbone interact. energy: -0.026
local terms energy: -146.415865
where:
bonds (distance) C4'-P energy: -21.763
bonds (distance) P-C4' energy: -31.042
flat angles C4'-P-C4' energy: -26.393
flat angles P-C4'-P energy: -23.896
tors. eta vs tors. theta energy: -43.322
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: 7, replica: 2
=====================================
Write number: 259
Temperature: 1.200000
Total energy: -507.672272 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.672272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.072735 (E_RNA)
where:
Base-Base interactions energy: -371.128
where: short stacking energy: -143.315
Base-Backbone interact. energy: -0.106
local terms energy: -136.838419
where:
bonds (distance) C4'-P energy: -22.032
bonds (distance) P-C4' energy: -23.550
flat angles C4'-P-C4' energy: -31.659
flat angles P-C4'-P energy: -19.363
tors. eta vs tors. theta energy: -40.235
Dist. restrs. and SS energy: 0.400 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 259
Temperature: 1.250000
Total energy: -526.162438 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.162438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.210290 (E_RNA)
where:
Base-Base interactions energy: -385.537
where: short stacking energy: -151.296
Base-Backbone interact. energy: -0.341
local terms energy: -140.331770
where:
bonds (distance) C4'-P energy: -26.181
bonds (distance) P-C4' energy: -21.896
flat angles C4'-P-C4' energy: -24.329
flat angles P-C4'-P energy: -21.462
tors. eta vs tors. theta energy: -46.465
Dist. restrs. and SS energy: 0.048 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 259
Temperature: 1.300000
Total energy: -501.121355 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.121355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.416700 (E_RNA)
where:
Base-Base interactions energy: -355.270
where: short stacking energy: -145.033
Base-Backbone interact. energy: 0.141
local terms energy: -146.287797
where:
bonds (distance) C4'-P energy: -19.032
bonds (distance) P-C4' energy: -23.821
flat angles C4'-P-C4' energy: -32.016
flat angles P-C4'-P energy: -23.062
tors. eta vs tors. theta energy: -48.356
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: 5
=====================================
Write number: 259
Temperature: 1.350000
Total energy: -443.397813 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -443.397813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -444.333398 (E_RNA)
where:
Base-Base interactions energy: -325.713
where: short stacking energy: -117.290
Base-Backbone interact. energy: 1.142
local terms energy: -119.762343
where:
bonds (distance) C4'-P energy: -21.018
bonds (distance) P-C4' energy: -28.086
flat angles C4'-P-C4' energy: -24.214
flat angles P-C4'-P energy: -12.372
tors. eta vs tors. theta energy: -34.073
Dist. restrs. and SS energy: 0.936 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 260
Temperature: 0.900000
Total energy: -560.420386 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.420386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.555398 (E_RNA)
where:
Base-Base interactions energy: -402.596
where: short stacking energy: -159.148
Base-Backbone interact. energy: -0.022
local terms energy: -157.937371
where:
bonds (distance) C4'-P energy: -26.456
bonds (distance) P-C4' energy: -25.642
flat angles C4'-P-C4' energy: -30.572
flat angles P-C4'-P energy: -26.962
tors. eta vs tors. theta energy: -48.305
Dist. restrs. and SS energy: 0.135 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 260
Temperature: 0.950000
Total energy: -549.791363 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.791363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.968725 (E_RNA)
where:
Base-Base interactions energy: -389.563
where: short stacking energy: -155.659
Base-Backbone interact. energy: -0.004
local terms energy: -160.401129
where:
bonds (distance) C4'-P energy: -24.770
bonds (distance) P-C4' energy: -27.633
flat angles C4'-P-C4' energy: -34.379
flat angles P-C4'-P energy: -26.708
tors. eta vs tors. theta energy: -46.911
Dist. restrs. and SS energy: 0.177 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 260
Temperature: 1.000000
Total energy: -542.350539 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.350539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.687331 (E_RNA)
where:
Base-Base interactions energy: -402.419
where: short stacking energy: -159.728
Base-Backbone interact. energy: -0.126
local terms energy: -140.142053
where:
bonds (distance) C4'-P energy: -22.617
bonds (distance) P-C4' energy: -11.371
flat angles C4'-P-C4' energy: -36.902
flat angles P-C4'-P energy: -21.689
tors. eta vs tors. theta energy: -47.562
Dist. restrs. and SS energy: 0.337 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 260
Temperature: 1.050000
Total energy: -527.015487 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.015487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.276270 (E_RNA)
where:
Base-Base interactions energy: -381.011
where: short stacking energy: -147.447
Base-Backbone interact. energy: -0.045
local terms energy: -146.219740
where:
bonds (distance) C4'-P energy: -19.789
bonds (distance) P-C4' energy: -26.341
flat angles C4'-P-C4' energy: -26.352
flat angles P-C4'-P energy: -26.372
tors. eta vs tors. theta energy: -47.365
Dist. restrs. and SS energy: 0.261 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 260
Temperature: 1.100000
Total energy: -539.606067 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.606067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.762046 (E_RNA)
where:
Base-Base interactions energy: -386.827
where: short stacking energy: -151.574
Base-Backbone interact. energy: -0.002
local terms energy: -152.933685
where:
bonds (distance) C4'-P energy: -24.537
bonds (distance) P-C4' energy: -30.107
flat angles C4'-P-C4' energy: -32.315
flat angles P-C4'-P energy: -20.390
tors. eta vs tors. theta energy: -45.584
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: 6, replica: 8
=====================================
Write number: 260
Temperature: 1.150000
Total energy: -529.721815 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.721815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.051853 (E_RNA)
where:
Base-Base interactions energy: -380.631
where: short stacking energy: -151.890
Base-Backbone interact. energy: -0.001
local terms energy: -149.419651
where:
bonds (distance) C4'-P energy: -23.174
bonds (distance) P-C4' energy: -25.934
flat angles C4'-P-C4' energy: -28.755
flat angles P-C4'-P energy: -24.019
tors. eta vs tors. theta energy: -47.537
Dist. restrs. and SS energy: 0.330 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 260
Temperature: 1.200000
Total energy: -514.501250 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.501250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.749155 (E_RNA)
where:
Base-Base interactions energy: -373.839
where: short stacking energy: -140.677
Base-Backbone interact. energy: -0.002
local terms energy: -140.908250
where:
bonds (distance) C4'-P energy: -24.604
bonds (distance) P-C4' energy: -21.504
flat angles C4'-P-C4' energy: -27.348
flat angles P-C4'-P energy: -21.601
tors. eta vs tors. theta energy: -45.852
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: 8, replica: 2
=====================================
Write number: 260
Temperature: 1.250000
Total energy: -501.104373 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.104373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.297740 (E_RNA)
where:
Base-Base interactions energy: -366.455
where: short stacking energy: -135.598
Base-Backbone interact. energy: 0.707
local terms energy: -137.357523
where:
bonds (distance) C4'-P energy: -25.179
bonds (distance) P-C4' energy: -22.536
flat angles C4'-P-C4' energy: -26.691
flat angles P-C4'-P energy: -20.243
tors. eta vs tors. theta energy: -42.709
Dist. restrs. and SS energy: 0.193 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.807 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 260
Temperature: 1.300000
Total energy: -508.510549 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.510549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.012024 (E_RNA)
where:
Base-Base interactions energy: -361.024
where: short stacking energy: -141.665
Base-Backbone interact. energy: -0.002
local terms energy: -147.986114
where:
bonds (distance) C4'-P energy: -27.829
bonds (distance) P-C4' energy: -23.976
flat angles C4'-P-C4' energy: -26.120
flat angles P-C4'-P energy: -20.392
tors. eta vs tors. theta energy: -49.669
Dist. restrs. and SS energy: 0.501 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 260
Temperature: 1.350000
Total energy: -418.898695 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -418.898695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -423.035668 (E_RNA)
where:
Base-Base interactions energy: -298.311
where: short stacking energy: -116.310
Base-Backbone interact. energy: -0.697
local terms energy: -124.028390
where:
bonds (distance) C4'-P energy: -21.515
bonds (distance) P-C4' energy: -31.032
flat angles C4'-P-C4' energy: -27.539
flat angles P-C4'-P energy: -14.705
tors. eta vs tors. theta energy: -29.237
Dist. restrs. and SS energy: 4.137 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 261
Temperature: 0.900000
Total energy: -556.831313 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.831313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.399432 (E_RNA)
where:
Base-Base interactions energy: -396.752
where: short stacking energy: -161.196
Base-Backbone interact. energy: -0.123
local terms energy: -161.373966
where:
bonds (distance) C4'-P energy: -23.560
bonds (distance) P-C4' energy: -27.901
flat angles C4'-P-C4' energy: -35.890
flat angles P-C4'-P energy: -26.334
tors. eta vs tors. theta energy: -47.689
Dist. restrs. and SS energy: 0.568 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.849 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 261
Temperature: 0.950000
Total energy: -551.581378 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.581378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.729112 (E_RNA)
where:
Base-Base interactions energy: -397.929
where: short stacking energy: -154.608
Base-Backbone interact. energy: -0.003
local terms energy: -153.797521
where:
bonds (distance) C4'-P energy: -25.519
bonds (distance) P-C4' energy: -27.192
flat angles C4'-P-C4' energy: -31.507
flat angles P-C4'-P energy: -22.706
tors. eta vs tors. theta energy: -46.873
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: 6
=====================================
Write number: 261
Temperature: 1.000000
Total energy: -548.889922 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.889922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.261833 (E_RNA)
where:
Base-Base interactions energy: -388.005
where: short stacking energy: -150.968
Base-Backbone interact. energy: -0.010
local terms energy: -161.247188
where:
bonds (distance) C4'-P energy: -27.848
bonds (distance) P-C4' energy: -28.552
flat angles C4'-P-C4' energy: -30.904
flat angles P-C4'-P energy: -27.592
tors. eta vs tors. theta energy: -46.350
Dist. restrs. and SS energy: 0.372 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 261
Temperature: 1.050000
Total energy: -541.190474 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.190474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.394946 (E_RNA)
where:
Base-Base interactions energy: -390.103
where: short stacking energy: -155.883
Base-Backbone interact. energy: 1.644
local terms energy: -152.936386
where:
bonds (distance) C4'-P energy: -23.876
bonds (distance) P-C4' energy: -32.127
flat angles C4'-P-C4' energy: -32.907
flat angles P-C4'-P energy: -17.369
tors. eta vs tors. theta energy: -46.658
Dist. restrs. and SS energy: 0.204 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 261
Temperature: 1.100000
Total energy: -530.913157 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.913157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.691998 (E_RNA)
where:
Base-Base interactions energy: -384.080
where: short stacking energy: -152.542
Base-Backbone interact. energy: -0.005
local terms energy: -147.606645
where:
bonds (distance) C4'-P energy: -25.394
bonds (distance) P-C4' energy: -24.025
flat angles C4'-P-C4' energy: -27.928
flat angles P-C4'-P energy: -24.879
tors. eta vs tors. theta energy: -45.381
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: 10
=====================================
Write number: 261
Temperature: 1.150000
Total energy: -526.529840 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.529840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.865178 (E_RNA)
where:
Base-Base interactions energy: -372.986
where: short stacking energy: -143.370
Base-Backbone interact. energy: -0.000
local terms energy: -153.879039
where:
bonds (distance) C4'-P energy: -29.128
bonds (distance) P-C4' energy: -26.941
flat angles C4'-P-C4' energy: -30.544
flat angles P-C4'-P energy: -21.778
tors. eta vs tors. theta energy: -45.488
Dist. restrs. and SS energy: 0.335 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 261
Temperature: 1.200000
Total energy: -524.497618 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.497618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.774516 (E_RNA)
where:
Base-Base interactions energy: -387.227
where: short stacking energy: -148.504
Base-Backbone interact. energy: -0.002
local terms energy: -137.545521
where:
bonds (distance) C4'-P energy: -19.914
bonds (distance) P-C4' energy: -14.230
flat angles C4'-P-C4' energy: -30.096
flat angles P-C4'-P energy: -25.779
tors. eta vs tors. theta energy: -47.528
Dist. restrs. and SS energy: 0.277 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 261
Temperature: 1.250000
Total energy: -509.052256 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.052256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.256460 (E_RNA)
where:
Base-Base interactions energy: -378.552
where: short stacking energy: -155.942
Base-Backbone interact. energy: -0.001
local terms energy: -130.703234
where:
bonds (distance) C4'-P energy: -21.452
bonds (distance) P-C4' energy: -18.628
flat angles C4'-P-C4' energy: -29.431
flat angles P-C4'-P energy: -18.576
tors. eta vs tors. theta energy: -42.616
Dist. restrs. and SS energy: 0.204 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 261
Temperature: 1.300000
Total energy: -509.296225 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.296225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.739261 (E_RNA)
where:
Base-Base interactions energy: -363.389
where: short stacking energy: -145.873
Base-Backbone interact. energy: -0.098
local terms energy: -146.252357
where:
bonds (distance) C4'-P energy: -19.716
bonds (distance) P-C4' energy: -29.273
flat angles C4'-P-C4' energy: -31.539
flat angles P-C4'-P energy: -21.545
tors. eta vs tors. theta energy: -44.180
Dist. restrs. and SS energy: 0.443 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 261
Temperature: 1.350000
Total energy: -420.168247 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -420.168247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -422.611614 (E_RNA)
where:
Base-Base interactions energy: -292.487
where: short stacking energy: -99.469
Base-Backbone interact. energy: 0.656
local terms energy: -130.781057
where:
bonds (distance) C4'-P energy: -30.516
bonds (distance) P-C4' energy: -22.885
flat angles C4'-P-C4' energy: -25.490
flat angles P-C4'-P energy: -18.704
tors. eta vs tors. theta energy: -33.186
Dist. restrs. and SS energy: 2.443 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 262
Temperature: 0.900000
Total energy: -555.707476 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.707476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.838714 (E_RNA)
where:
Base-Base interactions energy: -395.239
where: short stacking energy: -159.043
Base-Backbone interact. energy: -0.634
local terms energy: -161.351220
where:
bonds (distance) C4'-P energy: -27.992
bonds (distance) P-C4' energy: -29.565
flat angles C4'-P-C4' energy: -31.724
flat angles P-C4'-P energy: -26.298
tors. eta vs tors. theta energy: -45.772
Dist. restrs. and SS energy: 0.131 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.385 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 262
Temperature: 0.950000
Total energy: -549.237533 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.237533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.346701 (E_RNA)
where:
Base-Base interactions energy: -389.711
where: short stacking energy: -157.056
Base-Backbone interact. energy: -0.083
local terms energy: -159.553128
where:
bonds (distance) C4'-P energy: -24.465
bonds (distance) P-C4' energy: -31.952
flat angles C4'-P-C4' energy: -32.174
flat angles P-C4'-P energy: -21.844
tors. eta vs tors. theta energy: -49.118
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: 1
=====================================
Write number: 262
Temperature: 1.000000
Total energy: -550.790409 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.790409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.790409 (E_RNA)
where:
Base-Base interactions energy: -396.499
where: short stacking energy: -152.218
Base-Backbone interact. energy: -0.004
local terms energy: -154.287756
where:
bonds (distance) C4'-P energy: -23.754
bonds (distance) P-C4' energy: -28.797
flat angles C4'-P-C4' energy: -30.281
flat angles P-C4'-P energy: -21.388
tors. eta vs tors. theta energy: -50.068
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 262
Temperature: 1.050000
Total energy: -542.407681 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.407681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.512357 (E_RNA)
where:
Base-Base interactions energy: -386.308
where: short stacking energy: -149.307
Base-Backbone interact. energy: -0.002
local terms energy: -156.202493
where:
bonds (distance) C4'-P energy: -26.668
bonds (distance) P-C4' energy: -27.675
flat angles C4'-P-C4' energy: -30.138
flat angles P-C4'-P energy: -25.700
tors. eta vs tors. theta energy: -46.022
Dist. restrs. and SS energy: 0.105 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 262
Temperature: 1.100000
Total energy: -533.240939 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.240939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.382046 (E_RNA)
where:
Base-Base interactions energy: -379.174
where: short stacking energy: -146.638
Base-Backbone interact. energy: -0.010
local terms energy: -154.198113
where:
bonds (distance) C4'-P energy: -27.249
bonds (distance) P-C4' energy: -24.571
flat angles C4'-P-C4' energy: -32.238
flat angles P-C4'-P energy: -25.176
tors. eta vs tors. theta energy: -44.964
Dist. restrs. and SS energy: 0.141 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 262
Temperature: 1.150000
Total energy: -514.484112 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.484112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.623491 (E_RNA)
where:
Base-Base interactions energy: -381.762
where: short stacking energy: -149.933
Base-Backbone interact. energy: -0.213
local terms energy: -132.648286
where:
bonds (distance) C4'-P energy: -13.681
bonds (distance) P-C4' energy: -23.186
flat angles C4'-P-C4' energy: -27.195
flat angles P-C4'-P energy: -22.261
tors. eta vs tors. theta energy: -46.325
Dist. restrs. and SS energy: 0.139 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 262
Temperature: 1.200000
Total energy: -515.096111 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.096111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.440172 (E_RNA)
where:
Base-Base interactions energy: -372.887
where: short stacking energy: -146.053
Base-Backbone interact. energy: -0.047
local terms energy: -142.506748
where:
bonds (distance) C4'-P energy: -23.785
bonds (distance) P-C4' energy: -26.001
flat angles C4'-P-C4' energy: -31.207
flat angles P-C4'-P energy: -20.360
tors. eta vs tors. theta energy: -41.155
Dist. restrs. and SS energy: 0.344 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 262
Temperature: 1.250000
Total energy: -508.990224 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.990224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.138995 (E_RNA)
where:
Base-Base interactions energy: -370.645
where: short stacking energy: -145.170
Base-Backbone interact. energy: -0.013
local terms energy: -138.480879
where:
bonds (distance) C4'-P energy: -21.350
bonds (distance) P-C4' energy: -28.621
flat angles C4'-P-C4' energy: -25.409
flat angles P-C4'-P energy: -16.879
tors. eta vs tors. theta energy: -46.222
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: 9, replica: 5
=====================================
Write number: 262
Temperature: 1.300000
Total energy: -445.844623 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -445.844623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -448.428172 (E_RNA)
where:
Base-Base interactions energy: -327.184
where: short stacking energy: -123.218
Base-Backbone interact. energy: 1.383
local terms energy: -122.627421
where:
bonds (distance) C4'-P energy: -15.985
bonds (distance) P-C4' energy: -25.757
flat angles C4'-P-C4' energy: -29.150
flat angles P-C4'-P energy: -21.447
tors. eta vs tors. theta energy: -30.288
Dist. restrs. and SS energy: 2.584 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 262
Temperature: 1.350000
Total energy: -495.815989 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -495.815989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -496.399822 (E_RNA)
where:
Base-Base interactions energy: -353.874
where: short stacking energy: -138.073
Base-Backbone interact. energy: -0.308
local terms energy: -142.217455
where:
bonds (distance) C4'-P energy: -27.579
bonds (distance) P-C4' energy: -25.979
flat angles C4'-P-C4' energy: -27.447
flat angles P-C4'-P energy: -19.718
tors. eta vs tors. theta energy: -41.494
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: 1, replica: 9
=====================================
Write number: 263
Temperature: 0.900000
Total energy: -553.324525 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.324525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.632238 (E_RNA)
where:
Base-Base interactions energy: -389.102
where: short stacking energy: -150.166
Base-Backbone interact. energy: -0.006
local terms energy: -164.524612
where:
bonds (distance) C4'-P energy: -29.290
bonds (distance) P-C4' energy: -31.954
flat angles C4'-P-C4' energy: -30.240
flat angles P-C4'-P energy: -27.406
tors. eta vs tors. theta energy: -45.635
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: 1
=====================================
Write number: 263
Temperature: 0.950000
Total energy: -556.889744 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.889744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.224711 (E_RNA)
where:
Base-Base interactions energy: -396.231
where: short stacking energy: -156.959
Base-Backbone interact. energy: -0.003
local terms energy: -160.990818
where:
bonds (distance) C4'-P energy: -29.507
bonds (distance) P-C4' energy: -28.165
flat angles C4'-P-C4' energy: -32.858
flat angles P-C4'-P energy: -22.981
tors. eta vs tors. theta energy: -47.480
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: 3, replica: 3
=====================================
Write number: 263
Temperature: 1.000000
Total energy: -540.101271 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.101271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.180883 (E_RNA)
where:
Base-Base interactions energy: -376.112
where: short stacking energy: -145.081
Base-Backbone interact. energy: -0.025
local terms energy: -164.044130
where:
bonds (distance) C4'-P energy: -30.028
bonds (distance) P-C4' energy: -26.498
flat angles C4'-P-C4' energy: -34.610
flat angles P-C4'-P energy: -26.101
tors. eta vs tors. theta energy: -46.807
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: 4, replica: 7
=====================================
Write number: 263
Temperature: 1.050000
Total energy: -544.042279 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.042279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.558617 (E_RNA)
where:
Base-Base interactions energy: -387.779
where: short stacking energy: -150.596
Base-Backbone interact. energy: -0.009
local terms energy: -156.770600
where:
bonds (distance) C4'-P energy: -19.237
bonds (distance) P-C4' energy: -31.788
flat angles C4'-P-C4' energy: -32.831
flat angles P-C4'-P energy: -24.274
tors. eta vs tors. theta energy: -48.640
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: 6
=====================================
Write number: 263
Temperature: 1.100000
Total energy: -541.303216 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.303216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.649996 (E_RNA)
where:
Base-Base interactions energy: -390.689
where: short stacking energy: -154.310
Base-Backbone interact. energy: -0.003
local terms energy: -150.957650
where:
bonds (distance) C4'-P energy: -24.277
bonds (distance) P-C4' energy: -28.466
flat angles C4'-P-C4' energy: -28.666
flat angles P-C4'-P energy: -23.329
tors. eta vs tors. theta energy: -46.220
Dist. restrs. and SS energy: 0.347 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 263
Temperature: 1.150000
Total energy: -525.754627 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.754627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.007914 (E_RNA)
where:
Base-Base interactions energy: -379.171
where: short stacking energy: -146.316
Base-Backbone interact. energy: -0.223
local terms energy: -146.613991
where:
bonds (distance) C4'-P energy: -26.491
bonds (distance) P-C4' energy: -22.903
flat angles C4'-P-C4' energy: -31.790
flat angles P-C4'-P energy: -23.512
tors. eta vs tors. theta energy: -41.918
Dist. restrs. and SS energy: 0.253 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 263
Temperature: 1.200000
Total energy: -515.341716 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.341716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.614197 (E_RNA)
where:
Base-Base interactions energy: -384.209
where: short stacking energy: -145.294
Base-Backbone interact. energy: -0.012
local terms energy: -131.778012
where:
bonds (distance) C4'-P energy: -19.742
bonds (distance) P-C4' energy: -26.013
flat angles C4'-P-C4' energy: -23.034
flat angles P-C4'-P energy: -18.050
tors. eta vs tors. theta energy: -44.938
Dist. restrs. and SS energy: 0.272 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.385 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 263
Temperature: 1.250000
Total energy: -509.889033 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.889033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.109923 (E_RNA)
where:
Base-Base interactions energy: -362.593
where: short stacking energy: -139.496
Base-Backbone interact. energy: -0.057
local terms energy: -147.459782
where:
bonds (distance) C4'-P energy: -19.389
bonds (distance) P-C4' energy: -27.016
flat angles C4'-P-C4' energy: -30.739
flat angles P-C4'-P energy: -23.257
tors. eta vs tors. theta energy: -47.059
Dist. restrs. and SS energy: 0.221 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 263
Temperature: 1.300000
Total energy: -437.466164 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -437.466164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -438.728943 (E_RNA)
where:
Base-Base interactions energy: -330.022
where: short stacking energy: -122.125
Base-Backbone interact. energy: -0.982
local terms energy: -107.724701
where:
bonds (distance) C4'-P energy: -15.049
bonds (distance) P-C4' energy: -18.273
flat angles C4'-P-C4' energy: -23.614
flat angles P-C4'-P energy: -21.360
tors. eta vs tors. theta energy: -29.429
Dist. restrs. and SS energy: 1.263 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 263
Temperature: 1.350000
Total energy: -499.109119 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.109119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.828245 (E_RNA)
where:
Base-Base interactions energy: -360.204
where: short stacking energy: -135.954
Base-Backbone interact. energy: -0.004
local terms energy: -139.620355
where:
bonds (distance) C4'-P energy: -16.078
bonds (distance) P-C4' energy: -28.347
flat angles C4'-P-C4' energy: -28.735
flat angles P-C4'-P energy: -20.224
tors. eta vs tors. theta energy: -46.237
Dist. restrs. and SS energy: 0.719 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 264
Temperature: 0.900000
Total energy: -565.948851 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.948851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -566.046451 (E_RNA)
where:
Base-Base interactions energy: -397.288
where: short stacking energy: -158.173
Base-Backbone interact. energy: -0.009
local terms energy: -168.749740
where:
bonds (distance) C4'-P energy: -27.045
bonds (distance) P-C4' energy: -31.067
flat angles C4'-P-C4' energy: -35.302
flat angles P-C4'-P energy: -24.488
tors. eta vs tors. theta energy: -50.848
Dist. restrs. and SS energy: 0.098 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 264
Temperature: 0.950000
Total energy: -555.215405 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.215405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.508799 (E_RNA)
where:
Base-Base interactions energy: -397.166
where: short stacking energy: -155.008
Base-Backbone interact. energy: -0.238
local terms energy: -159.062736
where:
bonds (distance) C4'-P energy: -27.845
bonds (distance) P-C4' energy: -29.799
flat angles C4'-P-C4' energy: -29.359
flat angles P-C4'-P energy: -24.772
tors. eta vs tors. theta energy: -47.287
Dist. restrs. and SS energy: 0.293 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.959 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 264
Temperature: 1.000000
Total energy: -536.340046 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.340046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.465369 (E_RNA)
where:
Base-Base interactions energy: -385.988
where: short stacking energy: -149.747
Base-Backbone interact. energy: -0.099
local terms energy: -150.378765
where:
bonds (distance) C4'-P energy: -24.476
bonds (distance) P-C4' energy: -26.980
flat angles C4'-P-C4' energy: -28.490
flat angles P-C4'-P energy: -26.573
tors. eta vs tors. theta energy: -43.860
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: 4, replica: 3
=====================================
Write number: 264
Temperature: 1.050000
Total energy: -538.986773 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.986773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.077117 (E_RNA)
where:
Base-Base interactions energy: -384.160
where: short stacking energy: -146.132
Base-Backbone interact. energy: 0.469
local terms energy: -155.386120
where:
bonds (distance) C4'-P energy: -27.232
bonds (distance) P-C4' energy: -31.474
flat angles C4'-P-C4' energy: -28.390
flat angles P-C4'-P energy: -20.604
tors. eta vs tors. theta energy: -47.687
Dist. restrs. and SS energy: 0.090 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 264
Temperature: 1.100000
Total energy: -528.753161 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.753161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.871591 (E_RNA)
where:
Base-Base interactions energy: -377.296
where: short stacking energy: -146.414
Base-Backbone interact. energy: -0.004
local terms energy: -151.571406
where:
bonds (distance) C4'-P energy: -27.063
bonds (distance) P-C4' energy: -24.526
flat angles C4'-P-C4' energy: -29.743
flat angles P-C4'-P energy: -25.002
tors. eta vs tors. theta energy: -45.238
Dist. restrs. and SS energy: 0.118 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 264
Temperature: 1.150000
Total energy: -516.522233 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.522233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.690731 (E_RNA)
where:
Base-Base interactions energy: -368.074
where: short stacking energy: -135.467
Base-Backbone interact. energy: -0.293
local terms energy: -148.323501
where:
bonds (distance) C4'-P energy: -25.962
bonds (distance) P-C4' energy: -26.443
flat angles C4'-P-C4' energy: -33.735
flat angles P-C4'-P energy: -18.773
tors. eta vs tors. theta energy: -43.411
Dist. restrs. and SS energy: 0.168 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 264
Temperature: 1.200000
Total energy: -502.532619 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.532619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.192741 (E_RNA)
where:
Base-Base interactions energy: -357.764
where: short stacking energy: -132.900
Base-Backbone interact. energy: -0.037
local terms energy: -145.391979
where:
bonds (distance) C4'-P energy: -22.741
bonds (distance) P-C4' energy: -29.135
flat angles C4'-P-C4' energy: -28.098
flat angles P-C4'-P energy: -24.929
tors. eta vs tors. theta energy: -40.488
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: 10
=====================================
Write number: 264
Temperature: 1.250000
Total energy: -499.162345 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.162345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.238544 (E_RNA)
where:
Base-Base interactions energy: -364.798
where: short stacking energy: -140.042
Base-Backbone interact. energy: -0.048
local terms energy: -134.392697
where:
bonds (distance) C4'-P energy: -19.685
bonds (distance) P-C4' energy: -23.631
flat angles C4'-P-C4' energy: -27.308
flat angles P-C4'-P energy: -19.183
tors. eta vs tors. theta energy: -44.585
Dist. restrs. and SS energy: 0.076 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 264
Temperature: 1.300000
Total energy: -512.705143 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.705143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.837347 (E_RNA)
where:
Base-Base interactions energy: -374.330
where: short stacking energy: -146.763
Base-Backbone interact. energy: -0.001
local terms energy: -138.505391
where:
bonds (distance) C4'-P energy: -15.259
bonds (distance) P-C4' energy: -18.581
flat angles C4'-P-C4' energy: -28.651
flat angles P-C4'-P energy: -26.938
tors. eta vs tors. theta energy: -49.077
Dist. restrs. and SS energy: 0.132 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 264
Temperature: 1.350000
Total energy: -424.058488 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -424.058488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -426.782205 (E_RNA)
where:
Base-Base interactions energy: -313.099
where: short stacking energy: -117.827
Base-Backbone interact. energy: -0.078
local terms energy: -113.605358
where:
bonds (distance) C4'-P energy: -18.786
bonds (distance) P-C4' energy: -18.663
flat angles C4'-P-C4' energy: -22.755
flat angles P-C4'-P energy: -19.056
tors. eta vs tors. theta energy: -34.346
Dist. restrs. and SS energy: 2.724 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 265
Temperature: 0.900000
Total energy: -566.001408 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -566.001408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -566.129192 (E_RNA)
where:
Base-Base interactions energy: -406.391
where: short stacking energy: -159.530
Base-Backbone interact. energy: -0.282
local terms energy: -159.455730
where:
bonds (distance) C4'-P energy: -24.553
bonds (distance) P-C4' energy: -29.576
flat angles C4'-P-C4' energy: -30.478
flat angles P-C4'-P energy: -24.489
tors. eta vs tors. theta energy: -50.359
Dist. restrs. and SS energy: 0.128 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 265
Temperature: 0.950000
Total energy: -553.755448 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.755448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.066913 (E_RNA)
where:
Base-Base interactions energy: -387.253
where: short stacking energy: -148.326
Base-Backbone interact. energy: -0.115
local terms energy: -166.698577
where:
bonds (distance) C4'-P energy: -31.246
bonds (distance) P-C4' energy: -31.608
flat angles C4'-P-C4' energy: -31.659
flat angles P-C4'-P energy: -24.498
tors. eta vs tors. theta energy: -47.688
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: 265
Temperature: 1.000000
Total energy: -548.270530 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.270530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.315391 (E_RNA)
where:
Base-Base interactions energy: -400.298
where: short stacking energy: -159.204
Base-Backbone interact. energy: -0.001
local terms energy: -148.016397
where:
bonds (distance) C4'-P energy: -18.292
bonds (distance) P-C4' energy: -22.595
flat angles C4'-P-C4' energy: -36.194
flat angles P-C4'-P energy: -24.390
tors. eta vs tors. theta energy: -46.546
Dist. restrs. and SS energy: 0.045 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 265
Temperature: 1.050000
Total energy: -527.419272 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.419272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.664741 (E_RNA)
where:
Base-Base interactions energy: -383.208
where: short stacking energy: -152.703
Base-Backbone interact. energy: -0.003
local terms energy: -144.453986
where:
bonds (distance) C4'-P energy: -23.237
bonds (distance) P-C4' energy: -29.945
flat angles C4'-P-C4' energy: -29.625
flat angles P-C4'-P energy: -16.799
tors. eta vs tors. theta energy: -44.848
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: 3
=====================================
Write number: 265
Temperature: 1.100000
Total energy: -526.241029 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.241029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.382050 (E_RNA)
where:
Base-Base interactions energy: -380.923
where: short stacking energy: -147.726
Base-Backbone interact. energy: -0.185
local terms energy: -145.610085
where:
bonds (distance) C4'-P energy: -24.714
bonds (distance) P-C4' energy: -19.355
flat angles C4'-P-C4' energy: -30.699
flat angles P-C4'-P energy: -25.405
tors. eta vs tors. theta energy: -45.437
Dist. restrs. and SS energy: 0.141 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.335 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 265
Temperature: 1.150000
Total energy: -521.163552 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.163552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.468345 (E_RNA)
where:
Base-Base interactions energy: -371.265
where: short stacking energy: -148.529
Base-Backbone interact. energy: -0.613
local terms energy: -149.591295
where:
bonds (distance) C4'-P energy: -28.413
bonds (distance) P-C4' energy: -25.333
flat angles C4'-P-C4' energy: -28.434
flat angles P-C4'-P energy: -17.915
tors. eta vs tors. theta energy: -49.496
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: 2
=====================================
Write number: 265
Temperature: 1.200000
Total energy: -515.420331 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.420331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.750798 (E_RNA)
where:
Base-Base interactions energy: -366.237
where: short stacking energy: -137.083
Base-Backbone interact. energy: -0.020
local terms energy: -149.493635
where:
bonds (distance) C4'-P energy: -27.361
bonds (distance) P-C4' energy: -28.046
flat angles C4'-P-C4' energy: -21.479
flat angles P-C4'-P energy: -25.064
tors. eta vs tors. theta energy: -47.544
Dist. restrs. and SS energy: 0.330 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 265
Temperature: 1.250000
Total energy: -503.949777 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.949777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.433589 (E_RNA)
where:
Base-Base interactions energy: -368.298
where: short stacking energy: -133.505
Base-Backbone interact. energy: -0.456
local terms energy: -135.679481
where:
bonds (distance) C4'-P energy: -19.919
bonds (distance) P-C4' energy: -25.270
flat angles C4'-P-C4' energy: -26.176
flat angles P-C4'-P energy: -23.023
tors. eta vs tors. theta energy: -41.290
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: 10
=====================================
Write number: 265
Temperature: 1.300000
Total energy: -492.300330 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -492.300330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -493.051292 (E_RNA)
where:
Base-Base interactions energy: -362.920
where: short stacking energy: -138.246
Base-Backbone interact. energy: 0.072
local terms energy: -130.203136
where:
bonds (distance) C4'-P energy: -19.089
bonds (distance) P-C4' energy: -28.124
flat angles C4'-P-C4' energy: -27.337
flat angles P-C4'-P energy: -15.428
tors. eta vs tors. theta energy: -40.225
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: 5
=====================================
Write number: 265
Temperature: 1.350000
Total energy: -434.341646 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -434.341646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -437.194118 (E_RNA)
where:
Base-Base interactions energy: -313.350
where: short stacking energy: -120.348
Base-Backbone interact. energy: 1.318
local terms energy: -125.162071
where:
bonds (distance) C4'-P energy: -22.834
bonds (distance) P-C4' energy: -26.370
flat angles C4'-P-C4' energy: -29.860
flat angles P-C4'-P energy: -18.964
tors. eta vs tors. theta energy: -27.135
Dist. restrs. and SS energy: 2.852 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 266
Temperature: 0.900000
Total energy: -565.562633 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.562633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.730245 (E_RNA)
where:
Base-Base interactions energy: -398.293
where: short stacking energy: -156.383
Base-Backbone interact. energy: 0.426
local terms energy: -167.863271
where:
bonds (distance) C4'-P energy: -26.223
bonds (distance) P-C4' energy: -31.137
flat angles C4'-P-C4' energy: -34.765
flat angles P-C4'-P energy: -26.723
tors. eta vs tors. theta energy: -49.015
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: 9
=====================================
Write number: 266
Temperature: 0.950000
Total energy: -553.305015 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.305015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.324866 (E_RNA)
where:
Base-Base interactions energy: -396.465
where: short stacking energy: -148.086
Base-Backbone interact. energy: -0.018
local terms energy: -156.841102
where:
bonds (distance) C4'-P energy: -31.405
bonds (distance) P-C4' energy: -25.616
flat angles C4'-P-C4' energy: -30.144
flat angles P-C4'-P energy: -21.925
tors. eta vs tors. theta energy: -47.751
Dist. restrs. and SS energy: 0.020 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 266
Temperature: 1.000000
Total energy: -542.876670 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.876670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.908479 (E_RNA)
where:
Base-Base interactions energy: -390.042
where: short stacking energy: -155.924
Base-Backbone interact. energy: -0.001
local terms energy: -152.864697
where:
bonds (distance) C4'-P energy: -22.549
bonds (distance) P-C4' energy: -27.907
flat angles C4'-P-C4' energy: -29.454
flat angles P-C4'-P energy: -24.175
tors. eta vs tors. theta energy: -48.780
Dist. restrs. and SS energy: 0.032 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 266
Temperature: 1.050000
Total energy: -535.292615 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.292615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.434956 (E_RNA)
where:
Base-Base interactions energy: -380.856
where: short stacking energy: -149.598
Base-Backbone interact. energy: -0.006
local terms energy: -154.572281
where:
bonds (distance) C4'-P energy: -26.000
bonds (distance) P-C4' energy: -24.850
flat angles C4'-P-C4' energy: -32.217
flat angles P-C4'-P energy: -20.908
tors. eta vs tors. theta energy: -50.597
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: 3
=====================================
Write number: 266
Temperature: 1.100000
Total energy: -524.177608 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.177608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.326259 (E_RNA)
where:
Base-Base interactions energy: -381.641
where: short stacking energy: -146.764
Base-Backbone interact. energy: -0.179
local terms energy: -142.506053
where:
bonds (distance) C4'-P energy: -22.912
bonds (distance) P-C4' energy: -23.287
flat angles C4'-P-C4' energy: -30.828
flat angles P-C4'-P energy: -20.960
tors. eta vs tors. theta energy: -44.519
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: 8
=====================================
Write number: 266
Temperature: 1.150000
Total energy: -531.693258 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.693258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.866911 (E_RNA)
where:
Base-Base interactions energy: -384.514
where: short stacking energy: -152.829
Base-Backbone interact. energy: -0.042
local terms energy: -147.311199
where:
bonds (distance) C4'-P energy: -27.848
bonds (distance) P-C4' energy: -23.323
flat angles C4'-P-C4' energy: -29.047
flat angles P-C4'-P energy: -18.180
tors. eta vs tors. theta energy: -48.914
Dist. restrs. and SS energy: 0.174 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 266
Temperature: 1.200000
Total energy: -492.471343 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -492.471343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -492.847346 (E_RNA)
where:
Base-Base interactions energy: -351.731
where: short stacking energy: -131.649
Base-Backbone interact. energy: -0.001
local terms energy: -141.115052
where:
bonds (distance) C4'-P energy: -29.749
bonds (distance) P-C4' energy: -23.084
flat angles C4'-P-C4' energy: -25.310
flat angles P-C4'-P energy: -25.214
tors. eta vs tors. theta energy: -37.758
Dist. restrs. and SS energy: 0.376 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 266
Temperature: 1.250000
Total energy: -496.588392 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -496.588392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -496.966591 (E_RNA)
where:
Base-Base interactions energy: -357.458
where: short stacking energy: -139.177
Base-Backbone interact. energy: -0.125
local terms energy: -139.383532
where:
bonds (distance) C4'-P energy: -20.990
bonds (distance) P-C4' energy: -27.150
flat angles C4'-P-C4' energy: -28.774
flat angles P-C4'-P energy: -17.786
tors. eta vs tors. theta energy: -44.684
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: 10
=====================================
Write number: 266
Temperature: 1.300000
Total energy: -498.730358 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -498.730358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -498.946389 (E_RNA)
where:
Base-Base interactions energy: -374.265
where: short stacking energy: -148.866
Base-Backbone interact. energy: -0.041
local terms energy: -124.640116
where:
bonds (distance) C4'-P energy: -21.582
bonds (distance) P-C4' energy: -12.924
flat angles C4'-P-C4' energy: -26.246
flat angles P-C4'-P energy: -18.138
tors. eta vs tors. theta energy: -45.751
Dist. restrs. and SS energy: 0.216 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 266
Temperature: 1.350000
Total energy: -428.899078 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -428.899078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -435.492539 (E_RNA)
where:
Base-Base interactions energy: -312.945
where: short stacking energy: -116.893
Base-Backbone interact. energy: -0.764
local terms energy: -121.782895
where:
bonds (distance) C4'-P energy: -14.534
bonds (distance) P-C4' energy: -25.921
flat angles C4'-P-C4' energy: -27.296
flat angles P-C4'-P energy: -21.876
tors. eta vs tors. theta energy: -32.155
Dist. restrs. and SS energy: 6.593 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 267
Temperature: 0.900000
Total energy: -561.357493 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.357493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.430361 (E_RNA)
where:
Base-Base interactions energy: -396.284
where: short stacking energy: -158.091
Base-Backbone interact. energy: -0.159
local terms energy: -164.986482
where:
bonds (distance) C4'-P energy: -30.347
bonds (distance) P-C4' energy: -31.220
flat angles C4'-P-C4' energy: -31.898
flat angles P-C4'-P energy: -23.292
tors. eta vs tors. theta energy: -48.230
Dist. restrs. and SS energy: 0.073 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 267
Temperature: 0.950000
Total energy: -549.075603 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.075603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.260542 (E_RNA)
where:
Base-Base interactions energy: -395.695
where: short stacking energy: -157.515
Base-Backbone interact. energy: -0.043
local terms energy: -153.633167
where:
bonds (distance) C4'-P energy: -26.309
bonds (distance) P-C4' energy: -27.748
flat angles C4'-P-C4' energy: -32.291
flat angles P-C4'-P energy: -19.133
tors. eta vs tors. theta energy: -48.153
Dist. restrs. and SS energy: 0.185 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.111 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 267
Temperature: 1.000000
Total energy: -545.345427 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.345427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.962437 (E_RNA)
where:
Base-Base interactions energy: -389.957
where: short stacking energy: -151.979
Base-Backbone interact. energy: -0.591
local terms energy: -155.413874
where:
bonds (distance) C4'-P energy: -27.767
bonds (distance) P-C4' energy: -24.363
flat angles C4'-P-C4' energy: -31.928
flat angles P-C4'-P energy: -25.443
tors. eta vs tors. theta energy: -45.913
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: 4, replica: 3
=====================================
Write number: 267
Temperature: 1.050000
Total energy: -538.138741 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.138741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.285366 (E_RNA)
where:
Base-Base interactions energy: -385.658
where: short stacking energy: -154.743
Base-Backbone interact. energy: 2.188
local terms energy: -154.815352
where:
bonds (distance) C4'-P energy: -28.117
bonds (distance) P-C4' energy: -27.044
flat angles C4'-P-C4' energy: -30.238
flat angles P-C4'-P energy: -24.699
tors. eta vs tors. theta energy: -44.716
Dist. restrs. and SS energy: 0.147 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 267
Temperature: 1.100000
Total energy: -545.034624 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.034624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.254335 (E_RNA)
where:
Base-Base interactions energy: -380.843
where: short stacking energy: -154.506
Base-Backbone interact. energy: -0.000
local terms energy: -164.411316
where:
bonds (distance) C4'-P energy: -27.887
bonds (distance) P-C4' energy: -29.007
flat angles C4'-P-C4' energy: -34.281
flat angles P-C4'-P energy: -24.993
tors. eta vs tors. theta energy: -48.244
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: 6, replica: 8
=====================================
Write number: 267
Temperature: 1.150000
Total energy: -504.878398 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.878398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.134552 (E_RNA)
where:
Base-Base interactions energy: -364.862
where: short stacking energy: -131.538
Base-Backbone interact. energy: -0.053
local terms energy: -140.219143
where:
bonds (distance) C4'-P energy: -25.084
bonds (distance) P-C4' energy: -24.931
flat angles C4'-P-C4' energy: -28.449
flat angles P-C4'-P energy: -22.258
tors. eta vs tors. theta energy: -39.498
Dist. restrs. and SS energy: 0.256 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 267
Temperature: 1.200000
Total energy: -482.819576 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -482.819576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -483.423688 (E_RNA)
where:
Base-Base interactions energy: -355.376
where: short stacking energy: -129.882
Base-Backbone interact. energy: -0.224
local terms energy: -127.823752
where:
bonds (distance) C4'-P energy: -17.966
bonds (distance) P-C4' energy: -31.970
flat angles C4'-P-C4' energy: -24.312
flat angles P-C4'-P energy: -12.508
tors. eta vs tors. theta energy: -41.068
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: 10
=====================================
Write number: 267
Temperature: 1.250000
Total energy: -495.061329 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -495.061329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -495.463067 (E_RNA)
where:
Base-Base interactions energy: -370.828
where: short stacking energy: -142.641
Base-Backbone interact. energy: -0.003
local terms energy: -127.088877
where:
bonds (distance) C4'-P energy: -15.978
bonds (distance) P-C4' energy: -24.974
flat angles C4'-P-C4' energy: -26.207
flat angles P-C4'-P energy: -16.300
tors. eta vs tors. theta energy: -43.631
Dist. restrs. and SS energy: 0.402 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.457 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 267
Temperature: 1.300000
Total energy: -499.211722 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.211722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.503965 (E_RNA)
where:
Base-Base interactions energy: -361.657
where: short stacking energy: -138.703
Base-Backbone interact. energy: -0.001
local terms energy: -137.845954
where:
bonds (distance) C4'-P energy: -16.961
bonds (distance) P-C4' energy: -26.410
flat angles C4'-P-C4' energy: -26.052
flat angles P-C4'-P energy: -22.864
tors. eta vs tors. theta energy: -45.559
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: 5
=====================================
Write number: 267
Temperature: 1.350000
Total energy: -435.652640 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -435.652640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -438.898670 (E_RNA)
where:
Base-Base interactions energy: -331.093
where: short stacking energy: -124.836
Base-Backbone interact. energy: -0.101
local terms energy: -107.704101
where:
bonds (distance) C4'-P energy: -19.076
bonds (distance) P-C4' energy: -17.649
flat angles C4'-P-C4' energy: -21.997
flat angles P-C4'-P energy: -16.302
tors. eta vs tors. theta energy: -32.679
Dist. restrs. and SS energy: 3.246 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 268
Temperature: 0.900000
Total energy: -555.168455 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.168455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.339345 (E_RNA)
where:
Base-Base interactions energy: -395.051
where: short stacking energy: -159.568
Base-Backbone interact. energy: -0.177
local terms energy: -160.111568
where:
bonds (distance) C4'-P energy: -24.383
bonds (distance) P-C4' energy: -33.922
flat angles C4'-P-C4' energy: -34.949
flat angles P-C4'-P energy: -18.293
tors. eta vs tors. theta energy: -48.564
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: 7
=====================================
Write number: 268
Temperature: 0.950000
Total energy: -553.753915 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.753915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.344381 (E_RNA)
where:
Base-Base interactions energy: -397.756
where: short stacking energy: -160.307
Base-Backbone interact. energy: -0.413
local terms energy: -156.176234
where:
bonds (distance) C4'-P energy: -24.009
bonds (distance) P-C4' energy: -23.622
flat angles C4'-P-C4' energy: -30.618
flat angles P-C4'-P energy: -28.540
tors. eta vs tors. theta energy: -49.388
Dist. restrs. and SS energy: 0.590 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 268
Temperature: 1.000000
Total energy: -541.881572 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.881572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.317902 (E_RNA)
where:
Base-Base interactions energy: -387.059
where: short stacking energy: -161.388
Base-Backbone interact. energy: -0.006
local terms energy: -155.420628
where:
bonds (distance) C4'-P energy: -17.069
bonds (distance) P-C4' energy: -32.409
flat angles C4'-P-C4' energy: -31.627
flat angles P-C4'-P energy: -25.052
tors. eta vs tors. theta energy: -49.264
Dist. restrs. and SS energy: 0.436 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.168 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 268
Temperature: 1.050000
Total energy: -539.083414 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.083414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.419688 (E_RNA)
where:
Base-Base interactions energy: -384.997
where: short stacking energy: -144.942
Base-Backbone interact. energy: -0.001
local terms energy: -154.421488
where:
bonds (distance) C4'-P energy: -24.222
bonds (distance) P-C4' energy: -25.793
flat angles C4'-P-C4' energy: -32.881
flat angles P-C4'-P energy: -25.598
tors. eta vs tors. theta energy: -45.927
Dist. restrs. and SS energy: 0.336 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 268
Temperature: 1.100000
Total energy: -537.154322 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.154322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.452264 (E_RNA)
where:
Base-Base interactions energy: -381.364
where: short stacking energy: -149.151
Base-Backbone interact. energy: -0.005
local terms energy: -156.083464
where:
bonds (distance) C4'-P energy: -24.836
bonds (distance) P-C4' energy: -29.678
flat angles C4'-P-C4' energy: -30.189
flat angles P-C4'-P energy: -23.311
tors. eta vs tors. theta energy: -48.070
Dist. restrs. and SS energy: 0.298 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 268
Temperature: 1.150000
Total energy: -522.822700 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.822700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.964945 (E_RNA)
where:
Base-Base interactions energy: -372.520
where: short stacking energy: -139.341
Base-Backbone interact. energy: -0.023
local terms energy: -150.422047
where:
bonds (distance) C4'-P energy: -25.274
bonds (distance) P-C4' energy: -32.402
flat angles C4'-P-C4' energy: -28.611
flat angles P-C4'-P energy: -22.148
tors. eta vs tors. theta energy: -41.987
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: 7, replica: 10
=====================================
Write number: 268
Temperature: 1.200000
Total energy: -518.014515 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.014515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.236022 (E_RNA)
where:
Base-Base interactions energy: -374.786
where: short stacking energy: -146.271
Base-Backbone interact. energy: -0.004
local terms energy: -143.445108
where:
bonds (distance) C4'-P energy: -18.315
bonds (distance) P-C4' energy: -28.052
flat angles C4'-P-C4' energy: -33.235
flat angles P-C4'-P energy: -17.871
tors. eta vs tors. theta energy: -45.972
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: 4
=====================================
Write number: 268
Temperature: 1.250000
Total energy: -509.969743 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.969743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.405118 (E_RNA)
where:
Base-Base interactions energy: -362.483
where: short stacking energy: -142.847
Base-Backbone interact. energy: -0.041
local terms energy: -147.881649
where:
bonds (distance) C4'-P energy: -29.729
bonds (distance) P-C4' energy: -27.440
flat angles C4'-P-C4' energy: -27.295
flat angles P-C4'-P energy: -14.461
tors. eta vs tors. theta energy: -48.957
Dist. restrs. and SS energy: 0.435 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 268
Temperature: 1.300000
Total energy: -519.345764 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.345764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.634473 (E_RNA)
where:
Base-Base interactions energy: -368.104
where: short stacking energy: -144.538
Base-Backbone interact. energy: -0.006
local terms energy: -151.524803
where:
bonds (distance) C4'-P energy: -27.072
bonds (distance) P-C4' energy: -28.279
flat angles C4'-P-C4' energy: -27.893
flat angles P-C4'-P energy: -26.232
tors. eta vs tors. theta energy: -42.049
Dist. restrs. and SS energy: 0.289 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 268
Temperature: 1.350000
Total energy: -449.323634 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -449.323634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -453.264359 (E_RNA)
where:
Base-Base interactions energy: -320.545
where: short stacking energy: -127.092
Base-Backbone interact. energy: -0.603
local terms energy: -132.116466
where:
bonds (distance) C4'-P energy: -24.811
bonds (distance) P-C4' energy: -28.151
flat angles C4'-P-C4' energy: -27.907
flat angles P-C4'-P energy: -18.936
tors. eta vs tors. theta energy: -32.311
Dist. restrs. and SS energy: 3.941 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 269
Temperature: 0.900000
Total energy: -568.701354 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -568.701354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -568.921623 (E_RNA)
where:
Base-Base interactions energy: -401.899
where: short stacking energy: -156.648
Base-Backbone interact. energy: -0.045
local terms energy: -166.977866
where:
bonds (distance) C4'-P energy: -28.186
bonds (distance) P-C4' energy: -30.005
flat angles C4'-P-C4' energy: -33.663
flat angles P-C4'-P energy: -27.384
tors. eta vs tors. theta energy: -47.739
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: 3
=====================================
Write number: 269
Temperature: 0.950000
Total energy: -555.918964 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.918964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.147646 (E_RNA)
where:
Base-Base interactions energy: -397.430
where: short stacking energy: -153.071
Base-Backbone interact. energy: -0.008
local terms energy: -159.083074
where:
bonds (distance) C4'-P energy: -27.687
bonds (distance) P-C4' energy: -25.255
flat angles C4'-P-C4' energy: -31.609
flat angles P-C4'-P energy: -25.307
tors. eta vs tors. theta energy: -49.224
Dist. restrs. and SS energy: 0.229 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.373 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 269
Temperature: 1.000000
Total energy: -539.089594 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.089594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.358419 (E_RNA)
where:
Base-Base interactions energy: -387.655
where: short stacking energy: -151.860
Base-Backbone interact. energy: -0.001
local terms energy: -151.702312
where:
bonds (distance) C4'-P energy: -26.050
bonds (distance) P-C4' energy: -29.556
flat angles C4'-P-C4' energy: -29.199
flat angles P-C4'-P energy: -19.291
tors. eta vs tors. theta energy: -47.606
Dist. restrs. and SS energy: 0.269 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 269
Temperature: 1.050000
Total energy: -537.623364 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.623364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.048962 (E_RNA)
where:
Base-Base interactions energy: -376.616
where: short stacking energy: -147.398
Base-Backbone interact. energy: -0.002
local terms energy: -161.430817
where:
bonds (distance) C4'-P energy: -29.366
bonds (distance) P-C4' energy: -25.640
flat angles C4'-P-C4' energy: -34.850
flat angles P-C4'-P energy: -24.410
tors. eta vs tors. theta energy: -47.164
Dist. restrs. and SS energy: 0.426 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 269
Temperature: 1.100000
Total energy: -525.034044 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.034044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.222801 (E_RNA)
where:
Base-Base interactions energy: -366.360
where: short stacking energy: -145.152
Base-Backbone interact. energy: -0.004
local terms energy: -158.859362
where:
bonds (distance) C4'-P energy: -30.006
bonds (distance) P-C4' energy: -27.860
flat angles C4'-P-C4' energy: -31.763
flat angles P-C4'-P energy: -21.051
tors. eta vs tors. theta energy: -48.180
Dist. restrs. and SS energy: 0.189 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 269
Temperature: 1.150000
Total energy: -528.336238 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.336238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.813825 (E_RNA)
where:
Base-Base interactions energy: -384.264
where: short stacking energy: -153.134
Base-Backbone interact. energy: -0.038
local terms energy: -144.511131
where:
bonds (distance) C4'-P energy: -23.974
bonds (distance) P-C4' energy: -20.644
flat angles C4'-P-C4' energy: -32.439
flat angles P-C4'-P energy: -22.091
tors. eta vs tors. theta energy: -45.363
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: 8
=====================================
Write number: 269
Temperature: 1.200000
Total energy: -517.614958 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.614958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.024498 (E_RNA)
where:
Base-Base interactions energy: -372.373
where: short stacking energy: -148.394
Base-Backbone interact. energy: -0.004
local terms energy: -145.647144
where:
bonds (distance) C4'-P energy: -23.056
bonds (distance) P-C4' energy: -27.468
flat angles C4'-P-C4' energy: -32.730
flat angles P-C4'-P energy: -15.787
tors. eta vs tors. theta energy: -46.605
Dist. restrs. and SS energy: 0.410 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 269
Temperature: 1.250000
Total energy: -501.481603 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.481603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.629877 (E_RNA)
where:
Base-Base interactions energy: -363.408
where: short stacking energy: -140.054
Base-Backbone interact. energy: -0.101
local terms energy: -138.120344
where:
bonds (distance) C4'-P energy: -19.049
bonds (distance) P-C4' energy: -25.647
flat angles C4'-P-C4' energy: -28.553
flat angles P-C4'-P energy: -22.595
tors. eta vs tors. theta energy: -42.275
Dist. restrs. and SS energy: 0.148 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 269
Temperature: 1.300000
Total energy: -497.224724 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -497.224724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -497.318044 (E_RNA)
where:
Base-Base interactions energy: -356.898
where: short stacking energy: -134.917
Base-Backbone interact. energy: -0.583
local terms energy: -139.836656
where:
bonds (distance) C4'-P energy: -24.974
bonds (distance) P-C4' energy: -20.652
flat angles C4'-P-C4' energy: -31.020
flat angles P-C4'-P energy: -21.452
tors. eta vs tors. theta energy: -41.738
Dist. restrs. and SS energy: 0.093 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 269
Temperature: 1.350000
Total energy: -446.057105 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -446.057105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -449.584524 (E_RNA)
where:
Base-Base interactions energy: -334.398
where: short stacking energy: -117.870
Base-Backbone interact. energy: 0.466
local terms energy: -115.651910
where:
bonds (distance) C4'-P energy: -27.710
bonds (distance) P-C4' energy: -18.146
flat angles C4'-P-C4' energy: -28.699
flat angles P-C4'-P energy: -7.279
tors. eta vs tors. theta energy: -33.818
Dist. restrs. and SS energy: 3.527 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 270
Temperature: 0.900000
Total energy: -560.003907 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.003907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.289536 (E_RNA)
where:
Base-Base interactions energy: -395.988
where: short stacking energy: -155.801
Base-Backbone interact. energy: -0.001
local terms energy: -164.301400
where:
bonds (distance) C4'-P energy: -33.848
bonds (distance) P-C4' energy: -26.543
flat angles C4'-P-C4' energy: -33.746
flat angles P-C4'-P energy: -20.737
tors. eta vs tors. theta energy: -49.428
Dist. restrs. and SS energy: 0.286 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 270
Temperature: 0.950000
Total energy: -557.864554 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.864554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.953989 (E_RNA)
where:
Base-Base interactions energy: -397.503
where: short stacking energy: -152.578
Base-Backbone interact. energy: -0.157
local terms energy: -160.521870
where:
bonds (distance) C4'-P energy: -30.076
bonds (distance) P-C4' energy: -25.594
flat angles C4'-P-C4' energy: -32.156
flat angles P-C4'-P energy: -24.415
tors. eta vs tors. theta energy: -48.281
Dist. restrs. and SS energy: 0.089 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.228 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 270
Temperature: 1.000000
Total energy: -537.229240 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.229240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.847448 (E_RNA)
where:
Base-Base interactions energy: -385.174
where: short stacking energy: -151.010
Base-Backbone interact. energy: -0.099
local terms energy: -152.574478
where:
bonds (distance) C4'-P energy: -24.190
bonds (distance) P-C4' energy: -26.337
flat angles C4'-P-C4' energy: -31.796
flat angles P-C4'-P energy: -25.560
tors. eta vs tors. theta energy: -44.691
Dist. restrs. and SS energy: 0.618 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 270
Temperature: 1.050000
Total energy: -535.703420 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.703420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.863621 (E_RNA)
where:
Base-Base interactions energy: -387.510
where: short stacking energy: -157.469
Base-Backbone interact. energy: -0.004
local terms energy: -148.349768
where:
bonds (distance) C4'-P energy: -29.555
bonds (distance) P-C4' energy: -28.146
flat angles C4'-P-C4' energy: -20.366
flat angles P-C4'-P energy: -22.898
tors. eta vs tors. theta energy: -47.384
Dist. restrs. and SS energy: 0.160 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 270
Temperature: 1.100000
Total energy: -531.237941 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.237941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.983197 (E_RNA)
where:
Base-Base interactions energy: -376.931
where: short stacking energy: -144.338
Base-Backbone interact. energy: -0.552
local terms energy: -154.499630
where:
bonds (distance) C4'-P energy: -22.915
bonds (distance) P-C4' energy: -28.972
flat angles C4'-P-C4' energy: -30.788
flat angles P-C4'-P energy: -22.741
tors. eta vs tors. theta energy: -49.083
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: 6, replica: 9
=====================================
Write number: 270
Temperature: 1.150000
Total energy: -527.165517 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.165517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.559773 (E_RNA)
where:
Base-Base interactions energy: -374.641
where: short stacking energy: -149.848
Base-Backbone interact. energy: -0.005
local terms energy: -152.914347
where:
bonds (distance) C4'-P energy: -26.429
bonds (distance) P-C4' energy: -30.603
flat angles C4'-P-C4' energy: -29.956
flat angles P-C4'-P energy: -19.028
tors. eta vs tors. theta energy: -46.897
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: 270
Temperature: 1.200000
Total energy: -511.232078 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.232078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.585463 (E_RNA)
where:
Base-Base interactions energy: -370.323
where: short stacking energy: -143.626
Base-Backbone interact. energy: -0.722
local terms energy: -140.539976
where:
bonds (distance) C4'-P energy: -25.268
bonds (distance) P-C4' energy: -22.936
flat angles C4'-P-C4' energy: -29.604
flat angles P-C4'-P energy: -20.868
tors. eta vs tors. theta energy: -41.865
Dist. restrs. and SS energy: 0.353 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 270
Temperature: 1.250000
Total energy: -506.092294 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.092294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.751767 (E_RNA)
where:
Base-Base interactions energy: -357.918
where: short stacking energy: -140.894
Base-Backbone interact. energy: -0.031
local terms energy: -148.802662
where:
bonds (distance) C4'-P energy: -21.877
bonds (distance) P-C4' energy: -29.906
flat angles C4'-P-C4' energy: -30.726
flat angles P-C4'-P energy: -19.185
tors. eta vs tors. theta energy: -47.108
Dist. restrs. and SS energy: 0.659 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 270
Temperature: 1.300000
Total energy: -493.290235 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -493.290235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -493.671035 (E_RNA)
where:
Base-Base interactions energy: -347.251
where: short stacking energy: -137.449
Base-Backbone interact. energy: 1.611
local terms energy: -148.031066
where:
bonds (distance) C4'-P energy: -30.309
bonds (distance) P-C4' energy: -25.236
flat angles C4'-P-C4' energy: -26.156
flat angles P-C4'-P energy: -20.897
tors. eta vs tors. theta energy: -45.433
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: 10, replica: 5
=====================================
Write number: 270
Temperature: 1.350000
Total energy: -428.570019 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -428.570019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -432.368787 (E_RNA)
where:
Base-Base interactions energy: -316.751
where: short stacking energy: -115.445
Base-Backbone interact. energy: -0.539
local terms energy: -115.078808
where:
bonds (distance) C4'-P energy: -20.174
bonds (distance) P-C4' energy: -20.732
flat angles C4'-P-C4' energy: -26.623
flat angles P-C4'-P energy: -17.249
tors. eta vs tors. theta energy: -30.301
Dist. restrs. and SS energy: 3.799 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 271
Temperature: 0.900000
Total energy: -557.339854 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.339854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.405670 (E_RNA)
where:
Base-Base interactions energy: -398.868
where: short stacking energy: -158.504
Base-Backbone interact. energy: -0.000
local terms energy: -158.537208
where:
bonds (distance) C4'-P energy: -23.217
bonds (distance) P-C4' energy: -26.716
flat angles C4'-P-C4' energy: -33.593
flat angles P-C4'-P energy: -26.233
tors. eta vs tors. theta energy: -48.778
Dist. restrs. and SS energy: 0.066 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 271
Temperature: 0.950000
Total energy: -560.164401 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.164401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.411980 (E_RNA)
where:
Base-Base interactions energy: -393.314
where: short stacking energy: -151.303
Base-Backbone interact. energy: -0.061
local terms energy: -167.037095
where:
bonds (distance) C4'-P energy: -32.957
bonds (distance) P-C4' energy: -32.015
flat angles C4'-P-C4' energy: -29.628
flat angles P-C4'-P energy: -22.682
tors. eta vs tors. theta energy: -49.754
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: 1
=====================================
Write number: 271
Temperature: 1.000000
Total energy: -545.922901 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.922901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.375591 (E_RNA)
where:
Base-Base interactions energy: -385.279
where: short stacking energy: -153.456
Base-Backbone interact. energy: -0.007
local terms energy: -161.145673
where:
bonds (distance) C4'-P energy: -27.431
bonds (distance) P-C4' energy: -31.049
flat angles C4'-P-C4' energy: -31.025
flat angles P-C4'-P energy: -25.995
tors. eta vs tors. theta energy: -45.645
Dist. restrs. and SS energy: 0.453 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.056 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 271
Temperature: 1.050000
Total energy: -545.210118 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.210118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.320479 (E_RNA)
where:
Base-Base interactions energy: -388.459
where: short stacking energy: -151.763
Base-Backbone interact. energy: -0.157
local terms energy: -156.704856
where:
bonds (distance) C4'-P energy: -29.621
bonds (distance) P-C4' energy: -29.858
flat angles C4'-P-C4' energy: -28.246
flat angles P-C4'-P energy: -20.730
tors. eta vs tors. theta energy: -48.250
Dist. restrs. and SS energy: 0.110 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 271
Temperature: 1.100000
Total energy: -532.275896 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.275896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.559015 (E_RNA)
where:
Base-Base interactions energy: -384.280
where: short stacking energy: -148.376
Base-Backbone interact. energy: -0.001
local terms energy: -148.277978
where:
bonds (distance) C4'-P energy: -30.400
bonds (distance) P-C4' energy: -23.955
flat angles C4'-P-C4' energy: -30.867
flat angles P-C4'-P energy: -16.945
tors. eta vs tors. theta energy: -46.111
Dist. restrs. and SS energy: 0.283 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 271
Temperature: 1.150000
Total energy: -524.554372 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.554372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.711408 (E_RNA)
where:
Base-Base interactions energy: -373.643
where: short stacking energy: -150.207
Base-Backbone interact. energy: -0.002
local terms energy: -151.065847
where:
bonds (distance) C4'-P energy: -27.670
bonds (distance) P-C4' energy: -24.831
flat angles C4'-P-C4' energy: -30.688
flat angles P-C4'-P energy: -16.599
tors. eta vs tors. theta energy: -51.278
Dist. restrs. and SS energy: 0.157 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 271
Temperature: 1.200000
Total energy: -509.999810 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.999810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.156341 (E_RNA)
where:
Base-Base interactions energy: -373.828
where: short stacking energy: -149.412
Base-Backbone interact. energy: -0.004
local terms energy: -136.323567
where:
bonds (distance) C4'-P energy: -22.631
bonds (distance) P-C4' energy: -19.496
flat angles C4'-P-C4' energy: -30.801
flat angles P-C4'-P energy: -17.898
tors. eta vs tors. theta energy: -45.498
Dist. restrs. and SS energy: 0.157 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 271
Temperature: 1.250000
Total energy: -499.379270 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.379270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.823556 (E_RNA)
where:
Base-Base interactions energy: -372.517
where: short stacking energy: -145.116
Base-Backbone interact. energy: 0.690
local terms energy: -127.997109
where:
bonds (distance) C4'-P energy: -19.306
bonds (distance) P-C4' energy: -17.522
flat angles C4'-P-C4' energy: -24.968
flat angles P-C4'-P energy: -21.431
tors. eta vs tors. theta energy: -44.771
Dist. restrs. and SS energy: 0.444 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 271
Temperature: 1.300000
Total energy: -494.356290 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -494.356290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -494.642781 (E_RNA)
where:
Base-Base interactions energy: -362.654
where: short stacking energy: -131.461
Base-Backbone interact. energy: -0.006
local terms energy: -131.983250
where:
bonds (distance) C4'-P energy: -19.701
bonds (distance) P-C4' energy: -24.298
flat angles C4'-P-C4' energy: -25.693
flat angles P-C4'-P energy: -19.053
tors. eta vs tors. theta energy: -43.238
Dist. restrs. and SS energy: 0.286 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 271
Temperature: 1.350000
Total energy: -415.853621 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -415.853621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -422.991652 (E_RNA)
where:
Base-Base interactions energy: -305.092
where: short stacking energy: -106.231
Base-Backbone interact. energy: -0.156
local terms energy: -117.744210
where:
bonds (distance) C4'-P energy: -18.696
bonds (distance) P-C4' energy: -17.460
flat angles C4'-P-C4' energy: -28.580
flat angles P-C4'-P energy: -19.938
tors. eta vs tors. theta energy: -33.071
Dist. restrs. and SS energy: 7.138 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 272
Temperature: 0.900000
Total energy: -560.847472 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.847472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.221760 (E_RNA)
where:
Base-Base interactions energy: -391.106
where: short stacking energy: -159.952
Base-Backbone interact. energy: -0.001
local terms energy: -170.114024
where:
bonds (distance) C4'-P energy: -30.160
bonds (distance) P-C4' energy: -28.928
flat angles C4'-P-C4' energy: -35.204
flat angles P-C4'-P energy: -24.332
tors. eta vs tors. theta energy: -51.490
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: 3
=====================================
Write number: 272
Temperature: 0.950000
Total energy: -550.657596 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.657596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.705961 (E_RNA)
where:
Base-Base interactions energy: -400.198
where: short stacking energy: -155.840
Base-Backbone interact. energy: -0.001
local terms energy: -150.506812
where:
bonds (distance) C4'-P energy: -17.176
bonds (distance) P-C4' energy: -28.183
flat angles C4'-P-C4' energy: -33.775
flat angles P-C4'-P energy: -23.760
tors. eta vs tors. theta energy: -47.613
Dist. restrs. and SS energy: 0.048 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 272
Temperature: 1.000000
Total energy: -539.319482 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.319482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.396530 (E_RNA)
where:
Base-Base interactions energy: -385.790
where: short stacking energy: -149.529
Base-Backbone interact. energy: -0.002
local terms energy: -155.672574
where:
bonds (distance) C4'-P energy: -29.937
bonds (distance) P-C4' energy: -29.085
flat angles C4'-P-C4' energy: -30.137
flat angles P-C4'-P energy: -19.431
tors. eta vs tors. theta energy: -47.083
Dist. restrs. and SS energy: 0.077 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.068 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 272
Temperature: 1.050000
Total energy: -539.538096 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.538096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.056501 (E_RNA)
where:
Base-Base interactions energy: -377.703
where: short stacking energy: -149.740
Base-Backbone interact. energy: -0.001
local terms energy: -162.351928
where:
bonds (distance) C4'-P energy: -27.696
bonds (distance) P-C4' energy: -28.759
flat angles C4'-P-C4' energy: -30.092
flat angles P-C4'-P energy: -25.223
tors. eta vs tors. theta energy: -50.582
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: 7
=====================================
Write number: 272
Temperature: 1.100000
Total energy: -536.248756 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.248756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.632336 (E_RNA)
where:
Base-Base interactions energy: -385.827
where: short stacking energy: -151.386
Base-Backbone interact. energy: -0.001
local terms energy: -150.804185
where:
bonds (distance) C4'-P energy: -25.249
bonds (distance) P-C4' energy: -23.011
flat angles C4'-P-C4' energy: -31.524
flat angles P-C4'-P energy: -22.090
tors. eta vs tors. theta energy: -48.931
Dist. restrs. and SS energy: 0.384 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 272
Temperature: 1.150000
Total energy: -532.607694 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.607694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.299428 (E_RNA)
where:
Base-Base interactions energy: -375.923
where: short stacking energy: -146.519
Base-Backbone interact. energy: -0.001
local terms energy: -157.375300
where:
bonds (distance) C4'-P energy: -28.350
bonds (distance) P-C4' energy: -28.990
flat angles C4'-P-C4' energy: -30.540
flat angles P-C4'-P energy: -22.305
tors. eta vs tors. theta energy: -47.190
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: 2
=====================================
Write number: 272
Temperature: 1.200000
Total energy: -524.352488 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.352488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.014122 (E_RNA)
where:
Base-Base interactions energy: -379.431
where: short stacking energy: -148.721
Base-Backbone interact. energy: -0.001
local terms energy: -145.582885
where:
bonds (distance) C4'-P energy: -22.743
bonds (distance) P-C4' energy: -26.169
flat angles C4'-P-C4' energy: -30.211
flat angles P-C4'-P energy: -20.022
tors. eta vs tors. theta energy: -46.437
Dist. restrs. and SS energy: 0.662 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 272
Temperature: 1.250000
Total energy: -500.825697 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.825697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.362492 (E_RNA)
where:
Base-Base interactions energy: -365.991
where: short stacking energy: -141.930
Base-Backbone interact. energy: -0.010
local terms energy: -135.361272
where:
bonds (distance) C4'-P energy: -27.287
bonds (distance) P-C4' energy: -19.272
flat angles C4'-P-C4' energy: -25.067
flat angles P-C4'-P energy: -19.353
tors. eta vs tors. theta energy: -44.382
Dist. restrs. and SS energy: 0.537 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 272
Temperature: 1.300000
Total energy: -496.455526 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -496.455526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -496.717562 (E_RNA)
where:
Base-Base interactions energy: -368.805
where: short stacking energy: -146.116
Base-Backbone interact. energy: -0.015
local terms energy: -127.897942
where:
bonds (distance) C4'-P energy: -27.039
bonds (distance) P-C4' energy: -20.288
flat angles C4'-P-C4' energy: -21.968
flat angles P-C4'-P energy: -14.367
tors. eta vs tors. theta energy: -44.237
Dist. restrs. and SS energy: 0.262 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 272
Temperature: 1.350000
Total energy: -430.559280 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -430.559280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -431.649987 (E_RNA)
where:
Base-Base interactions energy: -303.838
where: short stacking energy: -112.294
Base-Backbone interact. energy: 0.718
local terms energy: -128.530147
where:
bonds (distance) C4'-P energy: -28.590
bonds (distance) P-C4' energy: -27.186
flat angles C4'-P-C4' energy: -27.117
flat angles P-C4'-P energy: -10.144
tors. eta vs tors. theta energy: -35.491
Dist. restrs. and SS energy: 1.091 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 273
Temperature: 0.900000
Total energy: -569.542811 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -569.542811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -569.840292 (E_RNA)
where:
Base-Base interactions energy: -399.564
where: short stacking energy: -164.318
Base-Backbone interact. energy: -0.002
local terms energy: -171.678642
where:
bonds (distance) C4'-P energy: -26.207
bonds (distance) P-C4' energy: -30.676
flat angles C4'-P-C4' energy: -34.332
flat angles P-C4'-P energy: -27.759
tors. eta vs tors. theta energy: -52.705
Dist. restrs. and SS energy: 0.297 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.405 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 273
Temperature: 0.950000
Total energy: -555.129708 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.129708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.193525 (E_RNA)
where:
Base-Base interactions energy: -395.347
where: short stacking energy: -156.060
Base-Backbone interact. energy: -0.243
local terms energy: -159.603660
where:
bonds (distance) C4'-P energy: -26.430
bonds (distance) P-C4' energy: -26.684
flat angles C4'-P-C4' energy: -31.657
flat angles P-C4'-P energy: -24.344
tors. eta vs tors. theta energy: -50.488
Dist. restrs. and SS energy: 0.064 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 273
Temperature: 1.000000
Total energy: -539.952390 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.952390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.398204 (E_RNA)
where:
Base-Base interactions energy: -380.036
where: short stacking energy: -150.152
Base-Backbone interact. energy: 0.034
local terms energy: -160.395865
where:
bonds (distance) C4'-P energy: -30.448
bonds (distance) P-C4' energy: -30.608
flat angles C4'-P-C4' energy: -31.767
flat angles P-C4'-P energy: -19.611
tors. eta vs tors. theta energy: -47.961
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: 7
=====================================
Write number: 273
Temperature: 1.050000
Total energy: -541.796446 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.796446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.248309 (E_RNA)
where:
Base-Base interactions energy: -393.334
where: short stacking energy: -154.100
Base-Backbone interact. energy: -0.001
local terms energy: -148.912662
where:
bonds (distance) C4'-P energy: -22.318
bonds (distance) P-C4' energy: -20.370
flat angles C4'-P-C4' energy: -32.297
flat angles P-C4'-P energy: -22.282
tors. eta vs tors. theta energy: -51.646
Dist. restrs. and SS energy: 0.452 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 273
Temperature: 1.100000
Total energy: -536.404807 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.404807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.803476 (E_RNA)
where:
Base-Base interactions energy: -389.170
where: short stacking energy: -159.605
Base-Backbone interact. energy: -0.007
local terms energy: -147.626596
where:
bonds (distance) C4'-P energy: -23.468
bonds (distance) P-C4' energy: -21.283
flat angles C4'-P-C4' energy: -32.992
flat angles P-C4'-P energy: -21.954
tors. eta vs tors. theta energy: -47.930
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: 6, replica: 2
=====================================
Write number: 273
Temperature: 1.150000
Total energy: -524.025254 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.025254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.355718 (E_RNA)
where:
Base-Base interactions energy: -378.281
where: short stacking energy: -144.759
Base-Backbone interact. energy: -0.062
local terms energy: -146.013103
where:
bonds (distance) C4'-P energy: -26.394
bonds (distance) P-C4' energy: -20.579
flat angles C4'-P-C4' energy: -32.660
flat angles P-C4'-P energy: -19.352
tors. eta vs tors. theta energy: -47.029
Dist. restrs. and SS energy: 0.330 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 273
Temperature: 1.200000
Total energy: -520.372326 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.372326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.526088 (E_RNA)
where:
Base-Base interactions energy: -369.815
where: short stacking energy: -147.871
Base-Backbone interact. energy: -0.005
local terms energy: -150.789742
where:
bonds (distance) C4'-P energy: -27.718
bonds (distance) P-C4' energy: -22.069
flat angles C4'-P-C4' energy: -28.621
flat angles P-C4'-P energy: -24.509
tors. eta vs tors. theta energy: -47.873
Dist. restrs. and SS energy: 0.154 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.084 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 273
Temperature: 1.250000
Total energy: -508.325861 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.325861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.064618 (E_RNA)
where:
Base-Base interactions energy: -358.941
where: short stacking energy: -132.000
Base-Backbone interact. energy: -0.371
local terms energy: -149.752261
where:
bonds (distance) C4'-P energy: -25.643
bonds (distance) P-C4' energy: -24.611
flat angles C4'-P-C4' energy: -29.716
flat angles P-C4'-P energy: -26.635
tors. eta vs tors. theta energy: -43.147
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: 8
=====================================
Write number: 273
Temperature: 1.300000
Total energy: -510.534825 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.534825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.977251 (E_RNA)
where:
Base-Base interactions energy: -366.227
where: short stacking energy: -134.297
Base-Backbone interact. energy: -0.347
local terms energy: -144.402923
where:
bonds (distance) C4'-P energy: -19.558
bonds (distance) P-C4' energy: -32.521
flat angles C4'-P-C4' energy: -30.232
flat angles P-C4'-P energy: -21.827
tors. eta vs tors. theta energy: -40.265
Dist. restrs. and SS energy: 0.442 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 273
Temperature: 1.350000
Total energy: -432.631476 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -432.631476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -437.150257 (E_RNA)
where:
Base-Base interactions energy: -313.198
where: short stacking energy: -116.040
Base-Backbone interact. energy: 1.805
local terms energy: -125.757609
where:
bonds (distance) C4'-P energy: -15.417
bonds (distance) P-C4' energy: -25.801
flat angles C4'-P-C4' energy: -30.237
flat angles P-C4'-P energy: -17.570
tors. eta vs tors. theta energy: -36.733
Dist. restrs. and SS energy: 4.519 (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: 274
Temperature: 0.900000
Total energy: -565.326428 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.326428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.435955 (E_RNA)
where:
Base-Base interactions energy: -398.364
where: short stacking energy: -159.643
Base-Backbone interact. energy: -0.043
local terms energy: -167.029214
where:
bonds (distance) C4'-P energy: -29.847
bonds (distance) P-C4' energy: -31.272
flat angles C4'-P-C4' energy: -33.536
flat angles P-C4'-P energy: -25.696
tors. eta vs tors. theta energy: -46.678
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: 3
=====================================
Write number: 274
Temperature: 0.950000
Total energy: -550.821178 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.821178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.990585 (E_RNA)
where:
Base-Base interactions energy: -392.530
where: short stacking energy: -151.779
Base-Backbone interact. energy: -0.633
local terms energy: -157.826952
where:
bonds (distance) C4'-P energy: -25.386
bonds (distance) P-C4' energy: -23.325
flat angles C4'-P-C4' energy: -34.299
flat angles P-C4'-P energy: -25.010
tors. eta vs tors. theta energy: -49.807
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: 7
=====================================
Write number: 274
Temperature: 1.000000
Total energy: -537.891894 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.891894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.186074 (E_RNA)
where:
Base-Base interactions energy: -392.101
where: short stacking energy: -154.473
Base-Backbone interact. energy: -0.083
local terms energy: -146.002477
where:
bonds (distance) C4'-P energy: -22.760
bonds (distance) P-C4' energy: -31.350
flat angles C4'-P-C4' energy: -27.274
flat angles P-C4'-P energy: -17.399
tors. eta vs tors. theta energy: -47.219
Dist. restrs. and SS energy: 0.294 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 274
Temperature: 1.050000
Total energy: -526.145923 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.145923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.498439 (E_RNA)
where:
Base-Base interactions energy: -382.255
where: short stacking energy: -146.298
Base-Backbone interact. energy: -0.044
local terms energy: -144.631206
where:
bonds (distance) C4'-P energy: -17.295
bonds (distance) P-C4' energy: -28.078
flat angles C4'-P-C4' energy: -31.289
flat angles P-C4'-P energy: -23.591
tors. eta vs tors. theta energy: -44.379
Dist. restrs. and SS energy: 0.353 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.432 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 274
Temperature: 1.100000
Total energy: -519.988858 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.988858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.185683 (E_RNA)
where:
Base-Base interactions energy: -372.393
where: short stacking energy: -147.630
Base-Backbone interact. energy: -0.189
local terms energy: -147.603528
where:
bonds (distance) C4'-P energy: -21.486
bonds (distance) P-C4' energy: -26.161
flat angles C4'-P-C4' energy: -27.058
flat angles P-C4'-P energy: -25.467
tors. eta vs tors. theta energy: -47.431
Dist. restrs. and SS energy: 0.197 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 274
Temperature: 1.150000
Total energy: -517.473461 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.473461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.203779 (E_RNA)
where:
Base-Base interactions energy: -368.102
where: short stacking energy: -147.961
Base-Backbone interact. energy: -0.003
local terms energy: -150.098804
where:
bonds (distance) C4'-P energy: -27.546
bonds (distance) P-C4' energy: -25.692
flat angles C4'-P-C4' energy: -30.922
flat angles P-C4'-P energy: -18.852
tors. eta vs tors. theta energy: -47.087
Dist. restrs. and SS energy: 0.730 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 274
Temperature: 1.200000
Total energy: -516.813340 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.813340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.208371 (E_RNA)
where:
Base-Base interactions energy: -369.891
where: short stacking energy: -140.974
Base-Backbone interact. energy: -0.015
local terms energy: -147.302197
where:
bonds (distance) C4'-P energy: -27.695
bonds (distance) P-C4' energy: -26.604
flat angles C4'-P-C4' energy: -26.567
flat angles P-C4'-P energy: -19.343
tors. eta vs tors. theta energy: -47.093
Dist. restrs. and SS energy: 0.395 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 274
Temperature: 1.250000
Total energy: -512.390846 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.390846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.593070 (E_RNA)
where:
Base-Base interactions energy: -370.788
where: short stacking energy: -141.008
Base-Backbone interact. energy: -0.004
local terms energy: -142.204175
where:
bonds (distance) C4'-P energy: -20.565
bonds (distance) P-C4' energy: -25.589
flat angles C4'-P-C4' energy: -24.747
flat angles P-C4'-P energy: -24.398
tors. eta vs tors. theta energy: -46.905
Dist. restrs. and SS energy: 0.202 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.403 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 274
Temperature: 1.300000
Total energy: -495.531681 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -495.531681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -495.857441 (E_RNA)
where:
Base-Base interactions energy: -369.133
where: short stacking energy: -137.543
Base-Backbone interact. energy: -0.010
local terms energy: -126.713959
where:
bonds (distance) C4'-P energy: -14.454
bonds (distance) P-C4' energy: -21.712
flat angles C4'-P-C4' energy: -28.873
flat angles P-C4'-P energy: -16.764
tors. eta vs tors. theta energy: -44.912
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: 274
Temperature: 1.350000
Total energy: -442.564239 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -442.564239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -446.721034 (E_RNA)
where:
Base-Base interactions energy: -323.017
where: short stacking energy: -118.965
Base-Backbone interact. energy: 0.159
local terms energy: -123.863439
where:
bonds (distance) C4'-P energy: -23.482
bonds (distance) P-C4' energy: -19.391
flat angles C4'-P-C4' energy: -29.218
flat angles P-C4'-P energy: -18.342
tors. eta vs tors. theta energy: -33.431
Dist. restrs. and SS energy: 4.157 (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: 6
=====================================
Write number: 275
Temperature: 0.900000
Total energy: -565.417989 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.417989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.777031 (E_RNA)
where:
Base-Base interactions energy: -396.682
where: short stacking energy: -159.879
Base-Backbone interact. energy: -0.148
local terms energy: -168.947109
where:
bonds (distance) C4'-P energy: -30.594
bonds (distance) P-C4' energy: -31.425
flat angles C4'-P-C4' energy: -33.598
flat angles P-C4'-P energy: -23.572
tors. eta vs tors. theta energy: -49.758
Dist. restrs. and SS energy: 0.359 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 275
Temperature: 0.950000
Total energy: -556.281437 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.281437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.780488 (E_RNA)
where:
Base-Base interactions energy: -397.250
where: short stacking energy: -157.255
Base-Backbone interact. energy: -0.015
local terms energy: -159.515635
where:
bonds (distance) C4'-P energy: -27.599
bonds (distance) P-C4' energy: -28.560
flat angles C4'-P-C4' energy: -31.358
flat angles P-C4'-P energy: -23.982
tors. eta vs tors. theta energy: -48.016
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: 7
=====================================
Write number: 275
Temperature: 1.000000
Total energy: -531.318661 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.318661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.630751 (E_RNA)
where:
Base-Base interactions energy: -379.554
where: short stacking energy: -151.848
Base-Backbone interact. energy: -0.019
local terms energy: -153.165171
where:
bonds (distance) C4'-P energy: -25.753
bonds (distance) P-C4' energy: -31.870
flat angles C4'-P-C4' energy: -31.684
flat angles P-C4'-P energy: -17.838
tors. eta vs tors. theta energy: -46.020
Dist. restrs. and SS energy: 0.312 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.107 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 275
Temperature: 1.050000
Total energy: -537.699695 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.699695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.925743 (E_RNA)
where:
Base-Base interactions energy: -390.487
where: short stacking energy: -147.680
Base-Backbone interact. energy: -0.021
local terms energy: -147.417378
where:
bonds (distance) C4'-P energy: -28.897
bonds (distance) P-C4' energy: -23.478
flat angles C4'-P-C4' energy: -25.871
flat angles P-C4'-P energy: -22.283
tors. eta vs tors. theta energy: -46.888
Dist. restrs. and SS energy: 0.226 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 275
Temperature: 1.100000
Total energy: -532.072712 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.072712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.531960 (E_RNA)
where:
Base-Base interactions energy: -381.884
where: short stacking energy: -146.390
Base-Backbone interact. energy: -0.019
local terms energy: -150.629216
where:
bonds (distance) C4'-P energy: -26.651
bonds (distance) P-C4' energy: -28.879
flat angles C4'-P-C4' energy: -30.892
flat angles P-C4'-P energy: -17.862
tors. eta vs tors. theta energy: -46.346
Dist. restrs. and SS energy: 0.459 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 275
Temperature: 1.150000
Total energy: -523.648625 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.648625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.137849 (E_RNA)
where:
Base-Base interactions energy: -378.586
where: short stacking energy: -147.189
Base-Backbone interact. energy: -0.005
local terms energy: -145.546709
where:
bonds (distance) C4'-P energy: -24.283
bonds (distance) P-C4' energy: -17.936
flat angles C4'-P-C4' energy: -32.198
flat angles P-C4'-P energy: -24.756
tors. eta vs tors. theta energy: -46.373
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: 10
=====================================
Write number: 275
Temperature: 1.200000
Total energy: -527.857551 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.857551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.927961 (E_RNA)
where:
Base-Base interactions energy: -380.398
where: short stacking energy: -152.719
Base-Backbone interact. energy: -0.008
local terms energy: -147.521448
where:
bonds (distance) C4'-P energy: -24.650
bonds (distance) P-C4' energy: -21.922
flat angles C4'-P-C4' energy: -30.949
flat angles P-C4'-P energy: -25.807
tors. eta vs tors. theta energy: -44.193
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: 8, replica: 8
=====================================
Write number: 275
Temperature: 1.250000
Total energy: -499.697275 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.697275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.260456 (E_RNA)
where:
Base-Base interactions energy: -366.782
where: short stacking energy: -142.852
Base-Backbone interact. energy: -0.085
local terms energy: -133.569208
where:
bonds (distance) C4'-P energy: -21.785
bonds (distance) P-C4' energy: -15.437
flat angles C4'-P-C4' energy: -32.702
flat angles P-C4'-P energy: -19.977
tors. eta vs tors. theta energy: -43.669
Dist. restrs. and SS energy: 0.563 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.176 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 275
Temperature: 1.300000
Total energy: -499.493642 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.493642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.085792 (E_RNA)
where:
Base-Base interactions energy: -356.498
where: short stacking energy: -132.244
Base-Backbone interact. energy: -0.475
local terms energy: -143.113045
where:
bonds (distance) C4'-P energy: -22.227
bonds (distance) P-C4' energy: -28.187
flat angles C4'-P-C4' energy: -31.329
flat angles P-C4'-P energy: -19.051
tors. eta vs tors. theta energy: -42.318
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: 275
Temperature: 1.350000
Total energy: -417.006404 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -417.006404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -417.709703 (E_RNA)
where:
Base-Base interactions energy: -315.432
where: short stacking energy: -112.526
Base-Backbone interact. energy: 2.046
local terms energy: -104.324146
where:
bonds (distance) C4'-P energy: -23.859
bonds (distance) P-C4' energy: -19.493
flat angles C4'-P-C4' energy: -24.917
flat angles P-C4'-P energy: -6.448
tors. eta vs tors. theta energy: -29.607
Dist. restrs. and SS energy: 0.703 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 276
Temperature: 0.900000
Total energy: -572.534037 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -572.534037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -572.829825 (E_RNA)
where:
Base-Base interactions energy: -398.810
where: short stacking energy: -159.360
Base-Backbone interact. energy: -0.291
local terms energy: -173.728877
where:
bonds (distance) C4'-P energy: -30.858
bonds (distance) P-C4' energy: -33.291
flat angles C4'-P-C4' energy: -32.808
flat angles P-C4'-P energy: -27.248
tors. eta vs tors. theta energy: -49.523
Dist. restrs. and SS energy: 0.296 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 276
Temperature: 0.950000
Total energy: -556.363776 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.363776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.585340 (E_RNA)
where:
Base-Base interactions energy: -397.149
where: short stacking energy: -159.721
Base-Backbone interact. energy: -0.030
local terms energy: -159.406313
where:
bonds (distance) C4'-P energy: -28.714
bonds (distance) P-C4' energy: -24.403
flat angles C4'-P-C4' energy: -30.801
flat angles P-C4'-P energy: -27.733
tors. eta vs tors. theta energy: -47.755
Dist. restrs. and SS energy: 0.222 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 276
Temperature: 1.000000
Total energy: -549.106391 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.106391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.614770 (E_RNA)
where:
Base-Base interactions energy: -386.721
where: short stacking energy: -153.083
Base-Backbone interact. energy: -0.247
local terms energy: -162.646962
where:
bonds (distance) C4'-P energy: -26.889
bonds (distance) P-C4' energy: -23.928
flat angles C4'-P-C4' energy: -36.400
flat angles P-C4'-P energy: -25.684
tors. eta vs tors. theta energy: -49.746
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: 7
=====================================
Write number: 276
Temperature: 1.050000
Total energy: -524.696380 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.696380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.822134 (E_RNA)
where:
Base-Base interactions energy: -366.720
where: short stacking energy: -133.333
Base-Backbone interact. energy: -0.057
local terms energy: -158.367049
where:
bonds (distance) C4'-P energy: -33.443
bonds (distance) P-C4' energy: -25.496
flat angles C4'-P-C4' energy: -30.169
flat angles P-C4'-P energy: -25.334
tors. eta vs tors. theta energy: -43.925
Dist. restrs. and SS energy: 0.126 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.322 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 276
Temperature: 1.100000
Total energy: -531.771984 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.771984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.135570 (E_RNA)
where:
Base-Base interactions energy: -379.318
where: short stacking energy: -148.459
Base-Backbone interact. energy: -0.293
local terms energy: -152.524880
where:
bonds (distance) C4'-P energy: -25.225
bonds (distance) P-C4' energy: -23.842
flat angles C4'-P-C4' energy: -32.397
flat angles P-C4'-P energy: -25.315
tors. eta vs tors. theta energy: -45.745
Dist. restrs. and SS energy: 0.364 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 276
Temperature: 1.150000
Total energy: -526.410619 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.410619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.582633 (E_RNA)
where:
Base-Base interactions energy: -375.272
where: short stacking energy: -146.175
Base-Backbone interact. energy: -0.421
local terms energy: -150.889529
where:
bonds (distance) C4'-P energy: -26.602
bonds (distance) P-C4' energy: -24.340
flat angles C4'-P-C4' energy: -29.793
flat angles P-C4'-P energy: -23.264
tors. eta vs tors. theta energy: -46.891
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: 7, replica: 10
=====================================
Write number: 276
Temperature: 1.200000
Total energy: -525.007833 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.007833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.545311 (E_RNA)
where:
Base-Base interactions energy: -373.797
where: short stacking energy: -147.790
Base-Backbone interact. energy: -0.002
local terms energy: -151.746399
where:
bonds (distance) C4'-P energy: -27.730
bonds (distance) P-C4' energy: -26.525
flat angles C4'-P-C4' energy: -31.236
flat angles P-C4'-P energy: -19.355
tors. eta vs tors. theta energy: -46.901
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: 8
=====================================
Write number: 276
Temperature: 1.250000
Total energy: -496.019540 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -496.019540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -496.316190 (E_RNA)
where:
Base-Base interactions energy: -353.407
where: short stacking energy: -130.369
Base-Backbone interact. energy: -0.054
local terms energy: -142.854852
where:
bonds (distance) C4'-P energy: -24.361
bonds (distance) P-C4' energy: -29.732
flat angles C4'-P-C4' energy: -27.069
flat angles P-C4'-P energy: -16.533
tors. eta vs tors. theta energy: -45.159
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: 9, replica: 9
=====================================
Write number: 276
Temperature: 1.300000
Total energy: -509.786675 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.786675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.957393 (E_RNA)
where:
Base-Base interactions energy: -374.568
where: short stacking energy: -143.268
Base-Backbone interact. energy: -1.057
local terms energy: -134.332817
where:
bonds (distance) C4'-P energy: -17.234
bonds (distance) P-C4' energy: -26.668
flat angles C4'-P-C4' energy: -29.449
flat angles P-C4'-P energy: -14.425
tors. eta vs tors. theta energy: -46.557
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: 10, replica: 5
=====================================
Write number: 276
Temperature: 1.350000
Total energy: -427.926297 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -427.926297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -431.484843 (E_RNA)
where:
Base-Base interactions energy: -310.688
where: short stacking energy: -117.844
Base-Backbone interact. energy: -1.597
local terms energy: -119.200330
where:
bonds (distance) C4'-P energy: -21.427
bonds (distance) P-C4' energy: -28.076
flat angles C4'-P-C4' energy: -26.279
flat angles P-C4'-P energy: -12.044
tors. eta vs tors. theta energy: -31.374
Dist. restrs. and SS energy: 3.559 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 277
Temperature: 0.900000
Total energy: -561.300587 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.300587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.579809 (E_RNA)
where:
Base-Base interactions energy: -392.828
where: short stacking energy: -156.006
Base-Backbone interact. energy: -0.009
local terms energy: -168.742533
where:
bonds (distance) C4'-P energy: -32.703
bonds (distance) P-C4' energy: -30.342
flat angles C4'-P-C4' energy: -33.183
flat angles P-C4'-P energy: -22.503
tors. eta vs tors. theta energy: -50.011
Dist. restrs. and SS energy: 0.279 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 277
Temperature: 0.950000
Total energy: -560.298736 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.298736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.513765 (E_RNA)
where:
Base-Base interactions energy: -405.366
where: short stacking energy: -157.191
Base-Backbone interact. energy: -0.001
local terms energy: -155.395632
where:
bonds (distance) C4'-P energy: -24.660
bonds (distance) P-C4' energy: -26.691
flat angles C4'-P-C4' energy: -30.354
flat angles P-C4'-P energy: -24.358
tors. eta vs tors. theta energy: -49.332
Dist. restrs. and SS energy: 0.215 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.249 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 277
Temperature: 1.000000
Total energy: -539.615569 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.615569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.744106 (E_RNA)
where:
Base-Base interactions energy: -387.629
where: short stacking energy: -148.740
Base-Backbone interact. energy: -0.239
local terms energy: -151.875985
where:
bonds (distance) C4'-P energy: -23.983
bonds (distance) P-C4' energy: -26.913
flat angles C4'-P-C4' energy: -31.164
flat angles P-C4'-P energy: -22.892
tors. eta vs tors. theta energy: -46.925
Dist. restrs. and SS energy: 0.129 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 277
Temperature: 1.050000
Total energy: -532.081062 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.081062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.362036 (E_RNA)
where:
Base-Base interactions energy: -372.892
where: short stacking energy: -142.707
Base-Backbone interact. energy: -0.322
local terms energy: -159.147892
where:
bonds (distance) C4'-P energy: -29.137
bonds (distance) P-C4' energy: -27.997
flat angles C4'-P-C4' energy: -29.999
flat angles P-C4'-P energy: -26.930
tors. eta vs tors. theta energy: -45.084
Dist. restrs. and SS energy: 0.281 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 277
Temperature: 1.100000
Total energy: -526.266754 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.266754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.561054 (E_RNA)
where:
Base-Base interactions energy: -381.854
where: short stacking energy: -147.456
Base-Backbone interact. energy: -0.099
local terms energy: -145.052408
where:
bonds (distance) C4'-P energy: -19.607
bonds (distance) P-C4' energy: -25.299
flat angles C4'-P-C4' energy: -32.162
flat angles P-C4'-P energy: -22.523
tors. eta vs tors. theta energy: -45.461
Dist. restrs. and SS energy: 0.294 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.444 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 277
Temperature: 1.150000
Total energy: -512.572126 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.572126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.332997 (E_RNA)
where:
Base-Base interactions energy: -364.165
where: short stacking energy: -145.389
Base-Backbone interact. energy: -1.150
local terms energy: -148.305139
where:
bonds (distance) C4'-P energy: -21.027
bonds (distance) P-C4' energy: -24.954
flat angles C4'-P-C4' energy: -29.390
flat angles P-C4'-P energy: -26.610
tors. eta vs tors. theta energy: -46.324
Dist. restrs. and SS energy: 0.761 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.287 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 277
Temperature: 1.200000
Total energy: -515.940363 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.940363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.265801 (E_RNA)
where:
Base-Base interactions energy: -376.003
where: short stacking energy: -139.685
Base-Backbone interact. energy: -0.002
local terms energy: -140.260626
where:
bonds (distance) C4'-P energy: -26.748
bonds (distance) P-C4' energy: -23.263
flat angles C4'-P-C4' energy: -26.755
flat angles P-C4'-P energy: -19.207
tors. eta vs tors. theta energy: -44.288
Dist. restrs. and SS energy: 0.325 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 277
Temperature: 1.250000
Total energy: -505.246655 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.246655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.436068 (E_RNA)
where:
Base-Base interactions energy: -356.349
where: short stacking energy: -132.131
Base-Backbone interact. energy: 0.128
local terms energy: -149.331404
where:
bonds (distance) C4'-P energy: -23.180
bonds (distance) P-C4' energy: -24.781
flat angles C4'-P-C4' energy: -30.775
flat angles P-C4'-P energy: -24.726
tors. eta vs tors. theta energy: -45.870
Dist. restrs. and SS energy: 0.189 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.116 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 277
Temperature: 1.300000
Total energy: -486.161147 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -486.161147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -486.299750 (E_RNA)
where:
Base-Base interactions energy: -346.880
where: short stacking energy: -126.210
Base-Backbone interact. energy: 0.251
local terms energy: -139.670553
where:
bonds (distance) C4'-P energy: -23.839
bonds (distance) P-C4' energy: -24.775
flat angles C4'-P-C4' energy: -31.981
flat angles P-C4'-P energy: -17.953
tors. eta vs tors. theta energy: -41.124
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: 10, replica: 5
=====================================
Write number: 277
Temperature: 1.350000
Total energy: -429.789090 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -429.789090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -431.642612 (E_RNA)
where:
Base-Base interactions energy: -329.346
where: short stacking energy: -120.494
Base-Backbone interact. energy: -0.070
local terms energy: -102.226227
where:
bonds (distance) C4'-P energy: -10.512
bonds (distance) P-C4' energy: -23.355
flat angles C4'-P-C4' energy: -20.896
flat angles P-C4'-P energy: -19.326
tors. eta vs tors. theta energy: -28.137
Dist. restrs. and SS energy: 1.854 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 278
Temperature: 0.900000
Total energy: -560.318502 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.318502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.415330 (E_RNA)
where:
Base-Base interactions energy: -404.289
where: short stacking energy: -157.913
Base-Backbone interact. energy: -0.004
local terms energy: -156.122746
where:
bonds (distance) C4'-P energy: -26.632
bonds (distance) P-C4' energy: -26.234
flat angles C4'-P-C4' energy: -30.471
flat angles P-C4'-P energy: -25.445
tors. eta vs tors. theta energy: -47.342
Dist. restrs. and SS energy: 0.097 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 278
Temperature: 0.950000
Total energy: -550.959389 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.959389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.248160 (E_RNA)
where:
Base-Base interactions energy: -390.283
where: short stacking energy: -154.431
Base-Backbone interact. energy: -0.020
local terms energy: -160.944705
where:
bonds (distance) C4'-P energy: -25.976
bonds (distance) P-C4' energy: -32.779
flat angles C4'-P-C4' energy: -32.738
flat angles P-C4'-P energy: -24.611
tors. eta vs tors. theta energy: -44.841
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: 7
=====================================
Write number: 278
Temperature: 1.000000
Total energy: -549.147591 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.147591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.254075 (E_RNA)
where:
Base-Base interactions energy: -398.601
where: short stacking energy: -161.240
Base-Backbone interact. energy: -0.017
local terms energy: -150.636823
where:
bonds (distance) C4'-P energy: -24.516
bonds (distance) P-C4' energy: -25.075
flat angles C4'-P-C4' energy: -33.077
flat angles P-C4'-P energy: -19.603
tors. eta vs tors. theta energy: -48.366
Dist. restrs. and SS energy: 0.106 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 278
Temperature: 1.050000
Total energy: -537.792171 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.792171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.153095 (E_RNA)
where:
Base-Base interactions energy: -389.778
where: short stacking energy: -150.584
Base-Backbone interact. energy: -0.003
local terms energy: -148.372948
where:
bonds (distance) C4'-P energy: -22.811
bonds (distance) P-C4' energy: -26.643
flat angles C4'-P-C4' energy: -28.817
flat angles P-C4'-P energy: -23.613
tors. eta vs tors. theta energy: -46.489
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: 4
=====================================
Write number: 278
Temperature: 1.100000
Total energy: -537.722454 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.722454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.294235 (E_RNA)
where:
Base-Base interactions energy: -378.609
where: short stacking energy: -151.440
Base-Backbone interact. energy: -0.061
local terms energy: -159.623654
where:
bonds (distance) C4'-P energy: -25.858
bonds (distance) P-C4' energy: -29.490
flat angles C4'-P-C4' energy: -32.189
flat angles P-C4'-P energy: -23.895
tors. eta vs tors. theta energy: -48.193
Dist. restrs. and SS energy: 0.572 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 278
Temperature: 1.150000
Total energy: -521.893629 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.893629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.204444 (E_RNA)
where:
Base-Base interactions energy: -376.580
where: short stacking energy: -154.062
Base-Backbone interact. energy: -0.185
local terms energy: -145.683661
where:
bonds (distance) C4'-P energy: -24.417
bonds (distance) P-C4' energy: -24.120
flat angles C4'-P-C4' energy: -29.744
flat angles P-C4'-P energy: -18.481
tors. eta vs tors. theta energy: -48.921
Dist. restrs. and SS energy: 0.311 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.244 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 278
Temperature: 1.200000
Total energy: -507.878718 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.878718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.449412 (E_RNA)
where:
Base-Base interactions energy: -371.596
where: short stacking energy: -140.008
Base-Backbone interact. energy: -0.106
local terms energy: -136.746904
where:
bonds (distance) C4'-P energy: -20.199
bonds (distance) P-C4' energy: -24.870
flat angles C4'-P-C4' energy: -29.590
flat angles P-C4'-P energy: -20.927
tors. eta vs tors. theta energy: -41.160
Dist. restrs. and SS energy: 0.571 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 278
Temperature: 1.250000
Total energy: -508.581035 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.581035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.799350 (E_RNA)
where:
Base-Base interactions energy: -374.351
where: short stacking energy: -146.559
Base-Backbone interact. energy: 0.478
local terms energy: -134.926518
where:
bonds (distance) C4'-P energy: -18.692
bonds (distance) P-C4' energy: -20.561
flat angles C4'-P-C4' energy: -28.414
flat angles P-C4'-P energy: -19.061
tors. eta vs tors. theta energy: -48.199
Dist. restrs. and SS energy: 0.218 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 278
Temperature: 1.300000
Total energy: -478.509661 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -478.509661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -479.232834 (E_RNA)
where:
Base-Base interactions energy: -358.831
where: short stacking energy: -139.628
Base-Backbone interact. energy: -0.140
local terms energy: -120.261494
where:
bonds (distance) C4'-P energy: -24.120
bonds (distance) P-C4' energy: -16.575
flat angles C4'-P-C4' energy: -23.282
flat angles P-C4'-P energy: -14.806
tors. eta vs tors. theta energy: -41.479
Dist. restrs. and SS energy: 0.723 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 278
Temperature: 1.350000
Total energy: -420.315480 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -420.315480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -422.771130 (E_RNA)
where:
Base-Base interactions energy: -306.076
where: short stacking energy: -115.957
Base-Backbone interact. energy: -0.517
local terms energy: -116.178586
where:
bonds (distance) C4'-P energy: -18.063
bonds (distance) P-C4' energy: -26.470
flat angles C4'-P-C4' energy: -28.500
flat angles P-C4'-P energy: -9.865
tors. eta vs tors. theta energy: -33.281
Dist. restrs. and SS energy: 2.456 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 279
Temperature: 0.900000
Total energy: -558.121709 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.121709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.367945 (E_RNA)
where:
Base-Base interactions energy: -394.068
where: short stacking energy: -159.602
Base-Backbone interact. energy: -0.000
local terms energy: -164.300057
where:
bonds (distance) C4'-P energy: -27.383
bonds (distance) P-C4' energy: -33.624
flat angles C4'-P-C4' energy: -27.150
flat angles P-C4'-P energy: -24.100
tors. eta vs tors. theta energy: -52.043
Dist. restrs. and SS energy: 0.246 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 279
Temperature: 0.950000
Total energy: -556.418394 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.418394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.546731 (E_RNA)
where:
Base-Base interactions energy: -395.799
where: short stacking energy: -159.718
Base-Backbone interact. energy: -0.014
local terms energy: -160.733480
where:
bonds (distance) C4'-P energy: -27.117
bonds (distance) P-C4' energy: -25.915
flat angles C4'-P-C4' energy: -31.922
flat angles P-C4'-P energy: -24.740
tors. eta vs tors. theta energy: -51.040
Dist. restrs. and SS energy: 0.128 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 279
Temperature: 1.000000
Total energy: -545.119130 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.119130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.188342 (E_RNA)
where:
Base-Base interactions energy: -395.799
where: short stacking energy: -152.215
Base-Backbone interact. energy: -0.007
local terms energy: -149.381841
where:
bonds (distance) C4'-P energy: -27.275
bonds (distance) P-C4' energy: -21.643
flat angles C4'-P-C4' energy: -28.073
flat angles P-C4'-P energy: -24.738
tors. eta vs tors. theta energy: -47.652
Dist. restrs. and SS energy: 0.069 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 279
Temperature: 1.050000
Total energy: -539.199005 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.199005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.908004 (E_RNA)
where:
Base-Base interactions energy: -382.024
where: short stacking energy: -152.029
Base-Backbone interact. energy: -0.001
local terms energy: -157.883297
where:
bonds (distance) C4'-P energy: -25.497
bonds (distance) P-C4' energy: -28.209
flat angles C4'-P-C4' energy: -30.345
flat angles P-C4'-P energy: -24.192
tors. eta vs tors. theta energy: -49.641
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: 279
Temperature: 1.100000
Total energy: -540.240767 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.240767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.599939 (E_RNA)
where:
Base-Base interactions energy: -391.493
where: short stacking energy: -153.520
Base-Backbone interact. energy: -0.002
local terms energy: -149.104931
where:
bonds (distance) C4'-P energy: -29.451
bonds (distance) P-C4' energy: -19.106
flat angles C4'-P-C4' energy: -29.822
flat angles P-C4'-P energy: -24.707
tors. eta vs tors. theta energy: -46.020
Dist. restrs. and SS energy: 0.359 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 279
Temperature: 1.150000
Total energy: -527.057668 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.057668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.196533 (E_RNA)
where:
Base-Base interactions energy: -376.600
where: short stacking energy: -142.003
Base-Backbone interact. energy: -0.002
local terms energy: -150.993633
where:
bonds (distance) C4'-P energy: -21.978
bonds (distance) P-C4' energy: -29.944
flat angles C4'-P-C4' energy: -33.421
flat angles P-C4'-P energy: -21.565
tors. eta vs tors. theta energy: -44.085
Dist. restrs. and SS energy: 0.139 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.399 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 279
Temperature: 1.200000
Total energy: -525.645482 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.645482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.116934 (E_RNA)
where:
Base-Base interactions energy: -374.004
where: short stacking energy: -143.362
Base-Backbone interact. energy: -0.008
local terms energy: -152.694039
where:
bonds (distance) C4'-P energy: -20.076
bonds (distance) P-C4' energy: -27.270
flat angles C4'-P-C4' energy: -30.910
flat angles P-C4'-P energy: -24.756
tors. eta vs tors. theta energy: -49.682
Dist. restrs. and SS energy: 0.471 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.590 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 279
Temperature: 1.250000
Total energy: -511.663692 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.663692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.942560 (E_RNA)
where:
Base-Base interactions energy: -366.882
where: short stacking energy: -143.046
Base-Backbone interact. energy: -0.340
local terms energy: -144.719788
where:
bonds (distance) C4'-P energy: -23.348
bonds (distance) P-C4' energy: -27.434
flat angles C4'-P-C4' energy: -29.438
flat angles P-C4'-P energy: -19.212
tors. eta vs tors. theta energy: -45.289
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: 8
=====================================
Write number: 279
Temperature: 1.300000
Total energy: -465.263844 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -465.263844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -465.647550 (E_RNA)
where:
Base-Base interactions energy: -348.582
where: short stacking energy: -124.921
Base-Backbone interact. energy: -0.048
local terms energy: -117.017276
where:
bonds (distance) C4'-P energy: -14.928
bonds (distance) P-C4' energy: -29.965
flat angles C4'-P-C4' energy: -21.019
flat angles P-C4'-P energy: -11.512
tors. eta vs tors. theta energy: -39.593
Dist. restrs. and SS energy: 0.384 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 279
Temperature: 1.350000
Total energy: -412.788952 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -412.788952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -415.981498 (E_RNA)
where:
Base-Base interactions energy: -319.600
where: short stacking energy: -119.321
Base-Backbone interact. energy: 0.086
local terms energy: -96.467655
where:
bonds (distance) C4'-P energy: -18.334
bonds (distance) P-C4' energy: -12.071
flat angles C4'-P-C4' energy: -25.143
flat angles P-C4'-P energy: -8.424
tors. eta vs tors. theta energy: -32.495
Dist. restrs. and SS energy: 3.193 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 280
Temperature: 0.900000
Total energy: -562.599856 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.599856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.883126 (E_RNA)
where:
Base-Base interactions energy: -411.841
where: short stacking energy: -163.574
Base-Backbone interact. energy: -0.002
local terms energy: -151.039686
where:
bonds (distance) C4'-P energy: -18.349
bonds (distance) P-C4' energy: -27.439
flat angles C4'-P-C4' energy: -32.013
flat angles P-C4'-P energy: -23.973
tors. eta vs tors. theta energy: -49.266
Dist. restrs. and SS energy: 0.283 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 280
Temperature: 0.950000
Total energy: -567.774355 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -567.774355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -568.028102 (E_RNA)
where:
Base-Base interactions energy: -391.946
where: short stacking energy: -156.725
Base-Backbone interact. energy: -0.001
local terms energy: -176.081190
where:
bonds (distance) C4'-P energy: -29.004
bonds (distance) P-C4' energy: -32.735
flat angles C4'-P-C4' energy: -35.352
flat angles P-C4'-P energy: -28.522
tors. eta vs tors. theta energy: -50.469
Dist. restrs. and SS energy: 0.254 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 280
Temperature: 1.000000
Total energy: -546.699445 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.699445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.920473 (E_RNA)
where:
Base-Base interactions energy: -389.490
where: short stacking energy: -154.964
Base-Backbone interact. energy: -0.575
local terms energy: -156.854700
where:
bonds (distance) C4'-P energy: -23.921
bonds (distance) P-C4' energy: -28.218
flat angles C4'-P-C4' energy: -32.757
flat angles P-C4'-P energy: -22.800
tors. eta vs tors. theta energy: -49.160
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: 4, replica: 7
=====================================
Write number: 280
Temperature: 1.050000
Total energy: -533.282316 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.282316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.907899 (E_RNA)
where:
Base-Base interactions energy: -381.493
where: short stacking energy: -152.366
Base-Backbone interact. energy: -0.032
local terms energy: -152.382919
where:
bonds (distance) C4'-P energy: -23.224
bonds (distance) P-C4' energy: -25.312
flat angles C4'-P-C4' energy: -33.970
flat angles P-C4'-P energy: -25.153
tors. eta vs tors. theta energy: -44.723
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: 5, replica: 2
=====================================
Write number: 280
Temperature: 1.100000
Total energy: -527.008683 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.008683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.122615 (E_RNA)
where:
Base-Base interactions energy: -380.312
where: short stacking energy: -148.076
Base-Backbone interact. energy: -0.304
local terms energy: -146.506501
where:
bonds (distance) C4'-P energy: -21.735
bonds (distance) P-C4' energy: -23.881
flat angles C4'-P-C4' energy: -31.362
flat angles P-C4'-P energy: -22.548
tors. eta vs tors. theta energy: -46.981
Dist. restrs. and SS energy: 0.114 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 280
Temperature: 1.150000
Total energy: -527.924708 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.924708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.319102 (E_RNA)
where:
Base-Base interactions energy: -375.223
where: short stacking energy: -144.851
Base-Backbone interact. energy: -0.157
local terms energy: -152.939358
where:
bonds (distance) C4'-P energy: -21.183
bonds (distance) P-C4' energy: -27.235
flat angles C4'-P-C4' energy: -32.723
flat angles P-C4'-P energy: -25.779
tors. eta vs tors. theta energy: -46.019
Dist. restrs. and SS energy: 0.394 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 280
Temperature: 1.200000
Total energy: -520.586552 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.586552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.135904 (E_RNA)
where:
Base-Base interactions energy: -374.959
where: short stacking energy: -147.951
Base-Backbone interact. energy: -0.001
local terms energy: -146.175270
where:
bonds (distance) C4'-P energy: -24.671
bonds (distance) P-C4' energy: -26.730
flat angles C4'-P-C4' energy: -31.845
flat angles P-C4'-P energy: -20.297
tors. eta vs tors. theta energy: -42.633
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: 1
=====================================
Write number: 280
Temperature: 1.250000
Total energy: -505.519457 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.519457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.763227 (E_RNA)
where:
Base-Base interactions energy: -363.440
where: short stacking energy: -140.659
Base-Backbone interact. energy: -0.010
local terms energy: -142.313433
where:
bonds (distance) C4'-P energy: -24.019
bonds (distance) P-C4' energy: -20.595
flat angles C4'-P-C4' energy: -29.203
flat angles P-C4'-P energy: -23.371
tors. eta vs tors. theta energy: -45.126
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: 9, replica: 8
=====================================
Write number: 280
Temperature: 1.300000
Total energy: -467.646291 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -467.646291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -468.035900 (E_RNA)
where:
Base-Base interactions energy: -345.556
where: short stacking energy: -122.852
Base-Backbone interact. energy: 0.230
local terms energy: -122.709690
where:
bonds (distance) C4'-P energy: -25.833
bonds (distance) P-C4' energy: -15.911
flat angles C4'-P-C4' energy: -30.525
flat angles P-C4'-P energy: -13.188
tors. eta vs tors. theta energy: -37.252
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: 280
Temperature: 1.350000
Total energy: -425.679048 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -425.679048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -428.318273 (E_RNA)
where:
Base-Base interactions energy: -302.402
where: short stacking energy: -112.728
Base-Backbone interact. energy: 1.782
local terms energy: -127.698314
where:
bonds (distance) C4'-P energy: -28.055
bonds (distance) P-C4' energy: -24.593
flat angles C4'-P-C4' energy: -21.841
flat angles P-C4'-P energy: -20.019
tors. eta vs tors. theta energy: -33.190
Dist. restrs. and SS energy: 2.639 (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: 3
=====================================
Write number: 281
Temperature: 0.900000
Total energy: -567.376074 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -567.376074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -567.682990 (E_RNA)
where:
Base-Base interactions energy: -405.898
where: short stacking energy: -162.191
Base-Backbone interact. energy: -0.240
local terms energy: -161.545033
where:
bonds (distance) C4'-P energy: -23.279
bonds (distance) P-C4' energy: -29.956
flat angles C4'-P-C4' energy: -32.676
flat angles P-C4'-P energy: -24.765
tors. eta vs tors. theta energy: -50.869
Dist. restrs. and SS energy: 0.307 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 281
Temperature: 0.950000
Total energy: -553.230177 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.230177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.654111 (E_RNA)
where:
Base-Base interactions energy: -397.159
where: short stacking energy: -159.152
Base-Backbone interact. energy: -0.006
local terms energy: -156.489228
where:
bonds (distance) C4'-P energy: -29.571
bonds (distance) P-C4' energy: -26.328
flat angles C4'-P-C4' energy: -29.625
flat angles P-C4'-P energy: -22.366
tors. eta vs tors. theta energy: -48.600
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: 281
Temperature: 1.000000
Total energy: -543.658984 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.658984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.811835 (E_RNA)
where:
Base-Base interactions energy: -390.606
where: short stacking energy: -153.113
Base-Backbone interact. energy: -0.007
local terms energy: -153.199255
where:
bonds (distance) C4'-P energy: -30.215
bonds (distance) P-C4' energy: -25.564
flat angles C4'-P-C4' energy: -28.031
flat angles P-C4'-P energy: -25.127
tors. eta vs tors. theta energy: -44.263
Dist. restrs. and SS energy: 0.153 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 281
Temperature: 1.050000
Total energy: -538.102777 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.102777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.781350 (E_RNA)
where:
Base-Base interactions energy: -388.876
where: short stacking energy: -154.285
Base-Backbone interact. energy: -0.126
local terms energy: -149.779510
where:
bonds (distance) C4'-P energy: -26.602
bonds (distance) P-C4' energy: -25.794
flat angles C4'-P-C4' energy: -28.618
flat angles P-C4'-P energy: -18.442
tors. eta vs tors. theta energy: -50.324
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: 7
=====================================
Write number: 281
Temperature: 1.100000
Total energy: -538.475816 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.475816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.697216 (E_RNA)
where:
Base-Base interactions energy: -381.183
where: short stacking energy: -146.659
Base-Backbone interact. energy: -0.006
local terms energy: -157.508563
where:
bonds (distance) C4'-P energy: -27.434
bonds (distance) P-C4' energy: -27.391
flat angles C4'-P-C4' energy: -31.622
flat angles P-C4'-P energy: -24.052
tors. eta vs tors. theta energy: -47.009
Dist. restrs. and SS energy: 0.221 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 281
Temperature: 1.150000
Total energy: -536.504794 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.504794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.903641 (E_RNA)
where:
Base-Base interactions energy: -378.278
where: short stacking energy: -147.682
Base-Backbone interact. energy: -0.001
local terms energy: -158.625510
where:
bonds (distance) C4'-P energy: -28.011
bonds (distance) P-C4' energy: -31.037
flat angles C4'-P-C4' energy: -29.577
flat angles P-C4'-P energy: -23.820
tors. eta vs tors. theta energy: -46.180
Dist. restrs. and SS energy: 0.399 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 281
Temperature: 1.200000
Total energy: -514.293839 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.293839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.760662 (E_RNA)
where:
Base-Base interactions energy: -378.855
where: short stacking energy: -144.890
Base-Backbone interact. energy: -0.159
local terms energy: -135.746999
where:
bonds (distance) C4'-P energy: -10.524
bonds (distance) P-C4' energy: -32.794
flat angles C4'-P-C4' energy: -30.372
flat angles P-C4'-P energy: -21.082
tors. eta vs tors. theta energy: -40.974
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: 281
Temperature: 1.250000
Total energy: -513.357215 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.357215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.047579 (E_RNA)
where:
Base-Base interactions energy: -373.514
where: short stacking energy: -144.301
Base-Backbone interact. energy: -0.017
local terms energy: -140.516851
where:
bonds (distance) C4'-P energy: -21.311
bonds (distance) P-C4' energy: -22.515
flat angles C4'-P-C4' energy: -28.384
flat angles P-C4'-P energy: -22.662
tors. eta vs tors. theta energy: -45.645
Dist. restrs. and SS energy: 0.690 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 281
Temperature: 1.300000
Total energy: -460.800158 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -460.800158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -461.716331 (E_RNA)
where:
Base-Base interactions energy: -331.956
where: short stacking energy: -125.225
Base-Backbone interact. energy: -0.003
local terms energy: -129.756528
where:
bonds (distance) C4'-P energy: -19.346
bonds (distance) P-C4' energy: -25.201
flat angles C4'-P-C4' energy: -24.922
flat angles P-C4'-P energy: -19.497
tors. eta vs tors. theta energy: -40.791
Dist. restrs. and SS energy: 0.916 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 281
Temperature: 1.350000
Total energy: -456.659135 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -456.659135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -458.762367 (E_RNA)
where:
Base-Base interactions energy: -326.405
where: short stacking energy: -120.957
Base-Backbone interact. energy: -0.240
local terms energy: -132.117295
where:
bonds (distance) C4'-P energy: -18.626
bonds (distance) P-C4' energy: -24.889
flat angles C4'-P-C4' energy: -34.168
flat angles P-C4'-P energy: -21.540
tors. eta vs tors. theta energy: -32.896
Dist. restrs. and SS energy: 2.103 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 282
Temperature: 0.900000
Total energy: -562.626124 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.626124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.732683 (E_RNA)
where:
Base-Base interactions energy: -398.207
where: short stacking energy: -155.896
Base-Backbone interact. energy: -0.000
local terms energy: -164.525463
where:
bonds (distance) C4'-P energy: -30.699
bonds (distance) P-C4' energy: -25.680
flat angles C4'-P-C4' energy: -34.147
flat angles P-C4'-P energy: -22.963
tors. eta vs tors. theta energy: -51.037
Dist. restrs. and SS energy: 0.107 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 282
Temperature: 0.950000
Total energy: -563.080512 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.080512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.197214 (E_RNA)
where:
Base-Base interactions energy: -400.256
where: short stacking energy: -159.896
Base-Backbone interact. energy: -0.001
local terms energy: -162.940344
where:
bonds (distance) C4'-P energy: -22.015
bonds (distance) P-C4' energy: -28.143
flat angles C4'-P-C4' energy: -33.692
flat angles P-C4'-P energy: -28.176
tors. eta vs tors. theta energy: -50.914
Dist. restrs. and SS energy: 0.117 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 282
Temperature: 1.000000
Total energy: -549.395491 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.395491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.217380 (E_RNA)
where:
Base-Base interactions energy: -387.896
where: short stacking energy: -159.798
Base-Backbone interact. energy: -0.011
local terms energy: -162.309796
where:
bonds (distance) C4'-P energy: -24.249
bonds (distance) P-C4' energy: -30.801
flat angles C4'-P-C4' energy: -33.549
flat angles P-C4'-P energy: -23.277
tors. eta vs tors. theta energy: -50.435
Dist. restrs. and SS energy: 0.822 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 282
Temperature: 1.050000
Total energy: -537.174841 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.174841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.598581 (E_RNA)
where:
Base-Base interactions energy: -388.833
where: short stacking energy: -154.617
Base-Backbone interact. energy: -0.008
local terms energy: -148.757321
where:
bonds (distance) C4'-P energy: -21.856
bonds (distance) P-C4' energy: -25.157
flat angles C4'-P-C4' energy: -33.615
flat angles P-C4'-P energy: -19.106
tors. eta vs tors. theta energy: -49.023
Dist. restrs. and SS energy: 0.424 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 282
Temperature: 1.100000
Total energy: -523.860830 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.860830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.178032 (E_RNA)
where:
Base-Base interactions energy: -377.789
where: short stacking energy: -147.344
Base-Backbone interact. energy: -0.255
local terms energy: -146.133945
where:
bonds (distance) C4'-P energy: -24.049
bonds (distance) P-C4' energy: -30.379
flat angles C4'-P-C4' energy: -24.050
flat angles P-C4'-P energy: -19.955
tors. eta vs tors. theta energy: -47.701
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: 282
Temperature: 1.150000
Total energy: -520.506489 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.506489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.867918 (E_RNA)
where:
Base-Base interactions energy: -367.799
where: short stacking energy: -141.849
Base-Backbone interact. energy: -0.158
local terms energy: -152.911161
where:
bonds (distance) C4'-P energy: -26.559
bonds (distance) P-C4' energy: -27.494
flat angles C4'-P-C4' energy: -29.444
flat angles P-C4'-P energy: -23.158
tors. eta vs tors. theta energy: -46.257
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: 1
=====================================
Write number: 282
Temperature: 1.200000
Total energy: -514.396829 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.396829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.803110 (E_RNA)
where:
Base-Base interactions energy: -367.248
where: short stacking energy: -145.419
Base-Backbone interact. energy: -0.002
local terms energy: -149.413124
where:
bonds (distance) C4'-P energy: -22.910
bonds (distance) P-C4' energy: -25.127
flat angles C4'-P-C4' energy: -30.921
flat angles P-C4'-P energy: -23.668
tors. eta vs tors. theta energy: -46.788
Dist. restrs. and SS energy: 1.406 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.860 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 282
Temperature: 1.250000
Total energy: -504.627849 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.627849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.593978 (E_RNA)
where:
Base-Base interactions energy: -363.468
where: short stacking energy: -140.274
Base-Backbone interact. energy: -0.058
local terms energy: -142.068051
where:
bonds (distance) C4'-P energy: -20.022
bonds (distance) P-C4' energy: -32.390
flat angles C4'-P-C4' energy: -27.265
flat angles P-C4'-P energy: -19.579
tors. eta vs tors. theta energy: -42.813
Dist. restrs. and SS energy: 0.966 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 282
Temperature: 1.300000
Total energy: -456.273899 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -456.273899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -458.345805 (E_RNA)
where:
Base-Base interactions energy: -333.586
where: short stacking energy: -119.493
Base-Backbone interact. energy: -0.214
local terms energy: -124.545448
where:
bonds (distance) C4'-P energy: -15.779
bonds (distance) P-C4' energy: -22.179
flat angles C4'-P-C4' energy: -31.712
flat angles P-C4'-P energy: -22.119
tors. eta vs tors. theta energy: -32.757
Dist. restrs. and SS energy: 2.072 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 282
Temperature: 1.350000
Total energy: -481.204906 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -481.204906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -481.859320 (E_RNA)
where:
Base-Base interactions energy: -348.482
where: short stacking energy: -133.999
Base-Backbone interact. energy: 0.198
local terms energy: -133.575639
where:
bonds (distance) C4'-P energy: -21.194
bonds (distance) P-C4' energy: -26.892
flat angles C4'-P-C4' energy: -27.540
flat angles P-C4'-P energy: -19.503
tors. eta vs tors. theta energy: -38.447
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: 1, replica: 3
=====================================
Write number: 283
Temperature: 0.900000
Total energy: -562.987829 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.987829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.046663 (E_RNA)
where:
Base-Base interactions energy: -395.317
where: short stacking energy: -160.842
Base-Backbone interact. energy: -0.001
local terms energy: -167.728748
where:
bonds (distance) C4'-P energy: -26.036
bonds (distance) P-C4' energy: -30.396
flat angles C4'-P-C4' energy: -35.633
flat angles P-C4'-P energy: -24.996
tors. eta vs tors. theta energy: -50.667
Dist. restrs. and SS energy: 0.059 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 283
Temperature: 0.950000
Total energy: -555.754321 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.754321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.961689 (E_RNA)
where:
Base-Base interactions energy: -391.818
where: short stacking energy: -153.975
Base-Backbone interact. energy: -0.248
local terms energy: -163.895546
where:
bonds (distance) C4'-P energy: -28.416
bonds (distance) P-C4' energy: -27.973
flat angles C4'-P-C4' energy: -31.984
flat angles P-C4'-P energy: -26.416
tors. eta vs tors. theta energy: -49.107
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: 283
Temperature: 1.000000
Total energy: -565.303601 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.303601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.730470 (E_RNA)
where:
Base-Base interactions energy: -404.228
where: short stacking energy: -164.001
Base-Backbone interact. energy: -0.003
local terms energy: -161.498780
where:
bonds (distance) C4'-P energy: -27.313
bonds (distance) P-C4' energy: -26.097
flat angles C4'-P-C4' energy: -34.759
flat angles P-C4'-P energy: -23.593
tors. eta vs tors. theta energy: -49.736
Dist. restrs. and SS energy: 0.427 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 283
Temperature: 1.050000
Total energy: -536.509784 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.509784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.672718 (E_RNA)
where:
Base-Base interactions energy: -382.007
where: short stacking energy: -151.707
Base-Backbone interact. energy: -0.016
local terms energy: -154.715221
where:
bonds (distance) C4'-P energy: -22.603
bonds (distance) P-C4' energy: -29.183
flat angles C4'-P-C4' energy: -31.471
flat angles P-C4'-P energy: -24.464
tors. eta vs tors. theta energy: -46.995
Dist. restrs. and SS energy: 0.163 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.065 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 283
Temperature: 1.100000
Total energy: -520.629086 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.629086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.909375 (E_RNA)
where:
Base-Base interactions energy: -380.040
where: short stacking energy: -142.910
Base-Backbone interact. energy: -0.002
local terms energy: -140.867071
where:
bonds (distance) C4'-P energy: -25.606
bonds (distance) P-C4' energy: -22.379
flat angles C4'-P-C4' energy: -29.990
flat angles P-C4'-P energy: -20.400
tors. eta vs tors. theta energy: -42.492
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: 1
=====================================
Write number: 283
Temperature: 1.150000
Total energy: -520.383394 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.383394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.925295 (E_RNA)
where:
Base-Base interactions energy: -372.675
where: short stacking energy: -144.934
Base-Backbone interact. energy: -0.039
local terms energy: -148.210808
where:
bonds (distance) C4'-P energy: -27.563
bonds (distance) P-C4' energy: -24.544
flat angles C4'-P-C4' energy: -27.672
flat angles P-C4'-P energy: -23.188
tors. eta vs tors. theta energy: -45.244
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: 7
=====================================
Write number: 283
Temperature: 1.200000
Total energy: -514.784712 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.784712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.099794 (E_RNA)
where:
Base-Base interactions energy: -374.249
where: short stacking energy: -146.301
Base-Backbone interact. energy: -0.131
local terms energy: -140.719941
where:
bonds (distance) C4'-P energy: -17.879
bonds (distance) P-C4' energy: -28.458
flat angles C4'-P-C4' energy: -33.134
flat angles P-C4'-P energy: -21.637
tors. eta vs tors. theta energy: -39.612
Dist. restrs. and SS energy: 0.315 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 283
Temperature: 1.250000
Total energy: -517.400972 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.400972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.731355 (E_RNA)
where:
Base-Base interactions energy: -365.054
where: short stacking energy: -141.012
Base-Backbone interact. energy: -0.003
local terms energy: -153.249113
where:
bonds (distance) C4'-P energy: -23.973
bonds (distance) P-C4' energy: -30.630
flat angles C4'-P-C4' energy: -27.474
flat angles P-C4'-P energy: -22.164
tors. eta vs tors. theta energy: -49.008
Dist. restrs. and SS energy: 0.330 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.575 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 283
Temperature: 1.300000
Total energy: -440.435351 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -440.435351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -442.798841 (E_RNA)
where:
Base-Base interactions energy: -314.250
where: short stacking energy: -110.788
Base-Backbone interact. energy: 1.160
local terms energy: -130.060226
where:
bonds (distance) C4'-P energy: -27.599
bonds (distance) P-C4' energy: -21.925
flat angles C4'-P-C4' energy: -27.769
flat angles P-C4'-P energy: -18.444
tors. eta vs tors. theta energy: -34.323
Dist. restrs. and SS energy: 2.363 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.351 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 283
Temperature: 1.350000
Total energy: -445.913700 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -445.913700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -446.865888 (E_RNA)
where:
Base-Base interactions energy: -319.543
where: short stacking energy: -112.594
Base-Backbone interact. energy: -0.006
local terms energy: -127.317422
where:
bonds (distance) C4'-P energy: -25.089
bonds (distance) P-C4' energy: -28.001
flat angles C4'-P-C4' energy: -25.936
flat angles P-C4'-P energy: -14.593
tors. eta vs tors. theta energy: -33.699
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: 2
=====================================
Write number: 284
Temperature: 0.900000
Total energy: -571.339381 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -571.339381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -571.533189 (E_RNA)
where:
Base-Base interactions energy: -398.239
where: short stacking energy: -161.943
Base-Backbone interact. energy: -0.004
local terms energy: -173.290262
where:
bonds (distance) C4'-P energy: -28.232
bonds (distance) P-C4' energy: -31.918
flat angles C4'-P-C4' energy: -36.463
flat angles P-C4'-P energy: -25.193
tors. eta vs tors. theta energy: -51.484
Dist. restrs. and SS energy: 0.194 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 284
Temperature: 0.950000
Total energy: -548.827623 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.827623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.977037 (E_RNA)
where:
Base-Base interactions energy: -388.110
where: short stacking energy: -150.249
Base-Backbone interact. energy: -0.025
local terms energy: -161.728133
where:
bonds (distance) C4'-P energy: -29.025
bonds (distance) P-C4' energy: -29.511
flat angles C4'-P-C4' energy: -32.351
flat angles P-C4'-P energy: -25.334
tors. eta vs tors. theta energy: -45.507
Dist. restrs. and SS energy: 0.149 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.886 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 284
Temperature: 1.000000
Total energy: -533.545836 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.545836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.715249 (E_RNA)
where:
Base-Base interactions energy: -383.550
where: short stacking energy: -151.023
Base-Backbone interact. energy: -0.001
local terms energy: -150.164833
where:
bonds (distance) C4'-P energy: -25.062
bonds (distance) P-C4' energy: -27.805
flat angles C4'-P-C4' energy: -29.126
flat angles P-C4'-P energy: -22.633
tors. eta vs tors. theta energy: -45.539
Dist. restrs. and SS energy: 0.169 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 284
Temperature: 1.050000
Total energy: -528.737204 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.737204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.878663 (E_RNA)
where:
Base-Base interactions energy: -379.527
where: short stacking energy: -147.804
Base-Backbone interact. energy: -0.085
local terms energy: -149.266824
where:
bonds (distance) C4'-P energy: -28.786
bonds (distance) P-C4' energy: -26.496
flat angles C4'-P-C4' energy: -25.218
flat angles P-C4'-P energy: -26.339
tors. eta vs tors. theta energy: -42.429
Dist. restrs. and SS energy: 0.141 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 284
Temperature: 1.100000
Total energy: -530.354640 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.354640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.690022 (E_RNA)
where:
Base-Base interactions energy: -382.295
where: short stacking energy: -145.437
Base-Backbone interact. energy: -0.002
local terms energy: -149.038934
where:
bonds (distance) C4'-P energy: -27.452
bonds (distance) P-C4' energy: -18.683
flat angles C4'-P-C4' energy: -32.249
flat angles P-C4'-P energy: -23.908
tors. eta vs tors. theta energy: -46.747
Dist. restrs. and SS energy: 0.335 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.646 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 284
Temperature: 1.150000
Total energy: -520.246199 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.246199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.481771 (E_RNA)
where:
Base-Base interactions energy: -377.177
where: short stacking energy: -145.316
Base-Backbone interact. energy: -0.617
local terms energy: -142.687499
where:
bonds (distance) C4'-P energy: -24.006
bonds (distance) P-C4' energy: -20.976
flat angles C4'-P-C4' energy: -31.256
flat angles P-C4'-P energy: -19.554
tors. eta vs tors. theta energy: -46.896
Dist. restrs. and SS energy: 0.236 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 284
Temperature: 1.200000
Total energy: -505.822646 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.822646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.187592 (E_RNA)
where:
Base-Base interactions energy: -366.833
where: short stacking energy: -136.387
Base-Backbone interact. energy: -0.097
local terms energy: -143.732681
where:
bonds (distance) C4'-P energy: -29.076
bonds (distance) P-C4' energy: -22.198
flat angles C4'-P-C4' energy: -31.358
flat angles P-C4'-P energy: -17.351
tors. eta vs tors. theta energy: -43.751
Dist. restrs. and SS energy: 0.365 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 4.474 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 284
Temperature: 1.250000
Total energy: -509.255052 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.255052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.560460 (E_RNA)
where:
Base-Base interactions energy: -372.812
where: short stacking energy: -148.420
Base-Backbone interact. energy: -0.016
local terms energy: -136.732554
where:
bonds (distance) C4'-P energy: -20.318
bonds (distance) P-C4' energy: -21.796
flat angles C4'-P-C4' energy: -25.865
flat angles P-C4'-P energy: -23.161
tors. eta vs tors. theta energy: -45.593
Dist. restrs. and SS energy: 0.305 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 284
Temperature: 1.300000
Total energy: -467.577753 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -467.577753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -469.017779 (E_RNA)
where:
Base-Base interactions energy: -336.635
where: short stacking energy: -126.545
Base-Backbone interact. energy: 0.446
local terms energy: -132.828322
where:
bonds (distance) C4'-P energy: -26.077
bonds (distance) P-C4' energy: -22.204
flat angles C4'-P-C4' energy: -29.382
flat angles P-C4'-P energy: -16.818
tors. eta vs tors. theta energy: -38.348
Dist. restrs. and SS energy: 1.440 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 284
Temperature: 1.350000
Total energy: -415.254466 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -415.254466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -417.237450 (E_RNA)
where:
Base-Base interactions energy: -291.351
where: short stacking energy: -108.176
Base-Backbone interact. energy: -0.266
local terms energy: -125.620531
where:
bonds (distance) C4'-P energy: -22.083
bonds (distance) P-C4' energy: -28.723
flat angles C4'-P-C4' energy: -26.197
flat angles P-C4'-P energy: -14.839
tors. eta vs tors. theta energy: -33.779
Dist. restrs. and SS energy: 1.983 (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: 2
=====================================
Write number: 285
Temperature: 0.900000
Total energy: -556.993265 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.993265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.172152 (E_RNA)
where:
Base-Base interactions energy: -391.532
where: short stacking energy: -157.608
Base-Backbone interact. energy: -0.011
local terms energy: -165.629332
where:
bonds (distance) C4'-P energy: -29.356
bonds (distance) P-C4' energy: -29.938
flat angles C4'-P-C4' energy: -36.444
flat angles P-C4'-P energy: -21.681
tors. eta vs tors. theta energy: -48.211
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: 3
=====================================
Write number: 285
Temperature: 0.950000
Total energy: -552.222030 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.222030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.450340 (E_RNA)
where:
Base-Base interactions energy: -393.093
where: short stacking energy: -154.987
Base-Backbone interact. energy: -0.125
local terms energy: -159.232822
where:
bonds (distance) C4'-P energy: -25.160
bonds (distance) P-C4' energy: -30.499
flat angles C4'-P-C4' energy: -31.758
flat angles P-C4'-P energy: -25.007
tors. eta vs tors. theta energy: -46.809
Dist. restrs. and SS energy: 0.228 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 285
Temperature: 1.000000
Total energy: -540.410970 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.410970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.773520 (E_RNA)
where:
Base-Base interactions energy: -387.276
where: short stacking energy: -146.826
Base-Backbone interact. energy: -0.006
local terms energy: -153.491320
where:
bonds (distance) C4'-P energy: -33.634
bonds (distance) P-C4' energy: -26.009
flat angles C4'-P-C4' energy: -30.737
flat angles P-C4'-P energy: -18.901
tors. eta vs tors. theta energy: -44.211
Dist. restrs. and SS energy: 0.363 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 285
Temperature: 1.050000
Total energy: -534.070344 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.070344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.289032 (E_RNA)
where:
Base-Base interactions energy: -372.839
where: short stacking energy: -145.722
Base-Backbone interact. energy: -0.446
local terms energy: -161.003904
where:
bonds (distance) C4'-P energy: -24.470
bonds (distance) P-C4' energy: -30.958
flat angles C4'-P-C4' energy: -32.228
flat angles P-C4'-P energy: -25.831
tors. eta vs tors. theta energy: -47.517
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: 10
=====================================
Write number: 285
Temperature: 1.100000
Total energy: -530.309131 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.309131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.538524 (E_RNA)
where:
Base-Base interactions energy: -383.871
where: short stacking energy: -151.900
Base-Backbone interact. energy: -0.004
local terms energy: -146.663356
where:
bonds (distance) C4'-P energy: -23.600
bonds (distance) P-C4' energy: -24.651
flat angles C4'-P-C4' energy: -28.531
flat angles P-C4'-P energy: -23.504
tors. eta vs tors. theta energy: -46.376
Dist. restrs. and SS energy: 0.229 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 285
Temperature: 1.150000
Total energy: -525.449553 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.449553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.839345 (E_RNA)
where:
Base-Base interactions energy: -371.602
where: short stacking energy: -146.777
Base-Backbone interact. energy: -0.001
local terms energy: -154.236420
where:
bonds (distance) C4'-P energy: -23.808
bonds (distance) P-C4' energy: -27.322
flat angles C4'-P-C4' energy: -29.549
flat angles P-C4'-P energy: -25.851
tors. eta vs tors. theta energy: -47.707
Dist. restrs. and SS energy: 0.390 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 285
Temperature: 1.200000
Total energy: -496.776876 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -496.776876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -497.252492 (E_RNA)
where:
Base-Base interactions energy: -354.803
where: short stacking energy: -134.542
Base-Backbone interact. energy: -0.123
local terms energy: -142.326146
where:
bonds (distance) C4'-P energy: -26.996
bonds (distance) P-C4' energy: -27.432
flat angles C4'-P-C4' energy: -24.906
flat angles P-C4'-P energy: -19.365
tors. eta vs tors. theta energy: -43.628
Dist. restrs. and SS energy: 0.476 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 285
Temperature: 1.250000
Total energy: -509.336902 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.336902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.679332 (E_RNA)
where:
Base-Base interactions energy: -374.115
where: short stacking energy: -142.864
Base-Backbone interact. energy: -0.275
local terms energy: -135.289707
where:
bonds (distance) C4'-P energy: -19.121
bonds (distance) P-C4' energy: -24.446
flat angles C4'-P-C4' energy: -28.228
flat angles P-C4'-P energy: -21.758
tors. eta vs tors. theta energy: -41.737
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: 9, replica: 8
=====================================
Write number: 285
Temperature: 1.300000
Total energy: -437.634262 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -437.634262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -438.187724 (E_RNA)
where:
Base-Base interactions energy: -323.572
where: short stacking energy: -114.567
Base-Backbone interact. energy: -0.094
local terms energy: -114.521605
where:
bonds (distance) C4'-P energy: -17.438
bonds (distance) P-C4' energy: -19.481
flat angles C4'-P-C4' energy: -34.199
flat angles P-C4'-P energy: -12.554
tors. eta vs tors. theta energy: -30.851
Dist. restrs. and SS energy: 0.553 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 285
Temperature: 1.350000
Total energy: -430.270991 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -430.270991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -430.605352 (E_RNA)
where:
Base-Base interactions energy: -320.389
where: short stacking energy: -112.408
Base-Backbone interact. energy: -0.315
local terms energy: -109.900814
where:
bonds (distance) C4'-P energy: -18.750
bonds (distance) P-C4' energy: -24.194
flat angles C4'-P-C4' energy: -23.218
flat angles P-C4'-P energy: -14.534
tors. eta vs tors. theta energy: -29.206
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: 1, replica: 2
=====================================
Write number: 286
Temperature: 0.900000
Total energy: -555.654776 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.654776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.701192 (E_RNA)
where:
Base-Base interactions energy: -396.312
where: short stacking energy: -154.816
Base-Backbone interact. energy: -0.002
local terms energy: -159.387762
where:
bonds (distance) C4'-P energy: -25.229
bonds (distance) P-C4' energy: -28.855
flat angles C4'-P-C4' energy: -31.228
flat angles P-C4'-P energy: -26.743
tors. eta vs tors. theta energy: -47.332
Dist. restrs. and SS energy: 0.046 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 286
Temperature: 0.950000
Total energy: -552.387478 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.387478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.530207 (E_RNA)
where:
Base-Base interactions energy: -394.662
where: short stacking energy: -154.107
Base-Backbone interact. energy: -0.058
local terms energy: -157.810914
where:
bonds (distance) C4'-P energy: -28.581
bonds (distance) P-C4' energy: -22.921
flat angles C4'-P-C4' energy: -33.036
flat angles P-C4'-P energy: -22.608
tors. eta vs tors. theta energy: -50.665
Dist. restrs. and SS energy: 0.143 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 286
Temperature: 1.000000
Total energy: -541.832293 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.832293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.986473 (E_RNA)
where:
Base-Base interactions energy: -393.146
where: short stacking energy: -148.792
Base-Backbone interact. energy: -0.077
local terms energy: -148.762933
where:
bonds (distance) C4'-P energy: -28.918
bonds (distance) P-C4' energy: -24.045
flat angles C4'-P-C4' energy: -31.897
flat angles P-C4'-P energy: -22.098
tors. eta vs tors. theta energy: -41.804
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: 4
=====================================
Write number: 286
Temperature: 1.050000
Total energy: -544.586079 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.586079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.797117 (E_RNA)
where:
Base-Base interactions energy: -395.260
where: short stacking energy: -150.604
Base-Backbone interact. energy: -0.302
local terms energy: -149.235394
where:
bonds (distance) C4'-P energy: -21.613
bonds (distance) P-C4' energy: -28.154
flat angles C4'-P-C4' energy: -27.237
flat angles P-C4'-P energy: -23.705
tors. eta vs tors. theta energy: -48.527
Dist. restrs. and SS energy: 0.211 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 286
Temperature: 1.100000
Total energy: -529.718562 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.718562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.258574 (E_RNA)
where:
Base-Base interactions energy: -380.115
where: short stacking energy: -147.582
Base-Backbone interact. energy: 0.559
local terms energy: -151.093704
where:
bonds (distance) C4'-P energy: -31.368
bonds (distance) P-C4' energy: -24.409
flat angles C4'-P-C4' energy: -28.315
flat angles P-C4'-P energy: -23.053
tors. eta vs tors. theta energy: -43.948
Dist. restrs. and SS energy: 0.540 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.391 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 286
Temperature: 1.150000
Total energy: -530.969254 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.969254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.286864 (E_RNA)
where:
Base-Base interactions energy: -389.240
where: short stacking energy: -152.781
Base-Backbone interact. energy: -0.027
local terms energy: -142.020038
where:
bonds (distance) C4'-P energy: -23.430
bonds (distance) P-C4' energy: -21.635
flat angles C4'-P-C4' energy: -28.828
flat angles P-C4'-P energy: -19.713
tors. eta vs tors. theta energy: -48.414
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: 7, replica: 7
=====================================
Write number: 286
Temperature: 1.200000
Total energy: -526.336595 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.336595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.832315 (E_RNA)
where:
Base-Base interactions energy: -376.274
where: short stacking energy: -149.198
Base-Backbone interact. energy: -0.032
local terms energy: -150.525830
where:
bonds (distance) C4'-P energy: -19.551
bonds (distance) P-C4' energy: -31.556
flat angles C4'-P-C4' energy: -28.751
flat angles P-C4'-P energy: -25.800
tors. eta vs tors. theta energy: -44.868
Dist. restrs. and SS energy: 0.496 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 286
Temperature: 1.250000
Total energy: -492.427023 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -492.427023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -492.587695 (E_RNA)
where:
Base-Base interactions energy: -354.853
where: short stacking energy: -138.105
Base-Backbone interact. energy: -0.165
local terms energy: -137.569436
where:
bonds (distance) C4'-P energy: -31.274
bonds (distance) P-C4' energy: -27.490
flat angles C4'-P-C4' energy: -24.005
flat angles P-C4'-P energy: -11.350
tors. eta vs tors. theta energy: -43.450
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: 8
=====================================
Write number: 286
Temperature: 1.300000
Total energy: -463.861100 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -463.861100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -466.685589 (E_RNA)
where:
Base-Base interactions energy: -341.021
where: short stacking energy: -127.229
Base-Backbone interact. energy: -0.099
local terms energy: -125.565801
where:
bonds (distance) C4'-P energy: -25.328
bonds (distance) P-C4' energy: -25.008
flat angles C4'-P-C4' energy: -24.098
flat angles P-C4'-P energy: -12.139
tors. eta vs tors. theta energy: -38.993
Dist. restrs. and SS energy: 2.824 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 286
Temperature: 1.350000
Total energy: -404.592293 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -404.592293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -406.532588 (E_RNA)
where:
Base-Base interactions energy: -296.143
where: short stacking energy: -102.724
Base-Backbone interact. energy: -0.087
local terms energy: -110.302617
where:
bonds (distance) C4'-P energy: -22.571
bonds (distance) P-C4' energy: -19.953
flat angles C4'-P-C4' energy: -23.469
flat angles P-C4'-P energy: -12.087
tors. eta vs tors. theta energy: -32.222
Dist. restrs. and SS energy: 1.940 (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: 2
=====================================
Write number: 287
Temperature: 0.900000
Total energy: -556.106368 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.106368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.289643 (E_RNA)
where:
Base-Base interactions energy: -394.265
where: short stacking energy: -159.087
Base-Backbone interact. energy: -0.003
local terms energy: -162.021369
where:
bonds (distance) C4'-P energy: -25.782
bonds (distance) P-C4' energy: -29.964
flat angles C4'-P-C4' energy: -32.708
flat angles P-C4'-P energy: -25.270
tors. eta vs tors. theta energy: -48.298
Dist. restrs. and SS energy: 0.183 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 287
Temperature: 0.950000
Total energy: -558.593729 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.593729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.913524 (E_RNA)
where:
Base-Base interactions energy: -399.586
where: short stacking energy: -161.420
Base-Backbone interact. energy: -0.045
local terms energy: -159.281736
where:
bonds (distance) C4'-P energy: -24.731
bonds (distance) P-C4' energy: -28.459
flat angles C4'-P-C4' energy: -32.106
flat angles P-C4'-P energy: -24.095
tors. eta vs tors. theta energy: -49.891
Dist. restrs. and SS energy: 0.320 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 287
Temperature: 1.000000
Total energy: -531.586129 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.586129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.740273 (E_RNA)
where:
Base-Base interactions energy: -369.020
where: short stacking energy: -146.258
Base-Backbone interact. energy: -0.329
local terms energy: -162.744885
where:
bonds (distance) C4'-P energy: -29.670
bonds (distance) P-C4' energy: -31.026
flat angles C4'-P-C4' energy: -30.319
flat angles P-C4'-P energy: -23.732
tors. eta vs tors. theta energy: -47.998
Dist. restrs. and SS energy: 0.154 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.354 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 287
Temperature: 1.050000
Total energy: -545.793540 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.793540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.901277 (E_RNA)
where:
Base-Base interactions energy: -388.411
where: short stacking energy: -153.516
Base-Backbone interact. energy: -0.002
local terms energy: -158.238039
where:
bonds (distance) C4'-P energy: -21.845
bonds (distance) P-C4' energy: -30.061
flat angles C4'-P-C4' energy: -33.213
flat angles P-C4'-P energy: -27.151
tors. eta vs tors. theta energy: -45.968
Dist. restrs. and SS energy: 0.108 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.750 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 287
Temperature: 1.100000
Total energy: -516.328018 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.328018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.542101 (E_RNA)
where:
Base-Base interactions energy: -371.045
where: short stacking energy: -148.379
Base-Backbone interact. energy: -0.051
local terms energy: -145.446299
where:
bonds (distance) C4'-P energy: -18.370
bonds (distance) P-C4' energy: -29.690
flat angles C4'-P-C4' energy: -31.366
flat angles P-C4'-P energy: -20.572
tors. eta vs tors. theta energy: -45.449
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: 7
=====================================
Write number: 287
Temperature: 1.150000
Total energy: -522.408737 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.408737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.760811 (E_RNA)
where:
Base-Base interactions energy: -369.543
where: short stacking energy: -141.782
Base-Backbone interact. energy: -0.020
local terms energy: -153.197349
where:
bonds (distance) C4'-P energy: -32.469
bonds (distance) P-C4' energy: -24.612
flat angles C4'-P-C4' energy: -29.825
flat angles P-C4'-P energy: -21.402
tors. eta vs tors. theta energy: -44.889
Dist. restrs. and SS energy: 0.352 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 287
Temperature: 1.200000
Total energy: -525.193861 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.193861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.336252 (E_RNA)
where:
Base-Base interactions energy: -378.961
where: short stacking energy: -145.485
Base-Backbone interact. energy: -0.169
local terms energy: -146.206934
where:
bonds (distance) C4'-P energy: -23.052
bonds (distance) P-C4' energy: -30.775
flat angles C4'-P-C4' energy: -29.345
flat angles P-C4'-P energy: -17.005
tors. eta vs tors. theta energy: -46.029
Dist. restrs. and SS energy: 0.142 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 287
Temperature: 1.250000
Total energy: -483.826271 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -483.826271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -484.111655 (E_RNA)
where:
Base-Base interactions energy: -348.373
where: short stacking energy: -126.519
Base-Backbone interact. energy: -0.045
local terms energy: -135.694029
where:
bonds (distance) C4'-P energy: -21.051
bonds (distance) P-C4' energy: -22.785
flat angles C4'-P-C4' energy: -27.040
flat angles P-C4'-P energy: -20.020
tors. eta vs tors. theta energy: -44.797
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: 9, replica: 8
=====================================
Write number: 287
Temperature: 1.300000
Total energy: -470.729048 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -470.729048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -471.230497 (E_RNA)
where:
Base-Base interactions energy: -340.805
where: short stacking energy: -129.019
Base-Backbone interact. energy: 0.084
local terms energy: -130.509056
where:
bonds (distance) C4'-P energy: -22.706
bonds (distance) P-C4' energy: -22.716
flat angles C4'-P-C4' energy: -32.045
flat angles P-C4'-P energy: -18.861
tors. eta vs tors. theta energy: -34.181
Dist. restrs. and SS energy: 0.501 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 287
Temperature: 1.350000
Total energy: -442.448837 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -442.448837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -443.432431 (E_RNA)
where:
Base-Base interactions energy: -324.767
where: short stacking energy: -123.505
Base-Backbone interact. energy: -0.092
local terms energy: -118.573927
where:
bonds (distance) C4'-P energy: -24.260
bonds (distance) P-C4' energy: -14.738
flat angles C4'-P-C4' energy: -31.407
flat angles P-C4'-P energy: -13.558
tors. eta vs tors. theta energy: -34.610
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: 3
=====================================
Write number: 288
Temperature: 0.900000
Total energy: -559.906938 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.906938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.121156 (E_RNA)
where:
Base-Base interactions energy: -399.901
where: short stacking energy: -160.361
Base-Backbone interact. energy: -0.045
local terms energy: -160.174587
where:
bonds (distance) C4'-P energy: -24.506
bonds (distance) P-C4' energy: -28.376
flat angles C4'-P-C4' energy: -34.272
flat angles P-C4'-P energy: -23.932
tors. eta vs tors. theta energy: -49.090
Dist. restrs. and SS energy: 0.214 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 288
Temperature: 0.950000
Total energy: -554.082538 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.082538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.473624 (E_RNA)
where:
Base-Base interactions energy: -389.402
where: short stacking energy: -153.658
Base-Backbone interact. energy: -0.000
local terms energy: -165.070804
where:
bonds (distance) C4'-P energy: -28.756
bonds (distance) P-C4' energy: -31.818
flat angles C4'-P-C4' energy: -33.065
flat angles P-C4'-P energy: -21.856
tors. eta vs tors. theta energy: -49.576
Dist. restrs. and SS energy: 0.391 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 288
Temperature: 1.000000
Total energy: -549.361766 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.361766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.484525 (E_RNA)
where:
Base-Base interactions energy: -392.356
where: short stacking energy: -157.082
Base-Backbone interact. energy: -0.001
local terms energy: -158.119587
where:
bonds (distance) C4'-P energy: -23.874
bonds (distance) P-C4' energy: -28.479
flat angles C4'-P-C4' energy: -32.268
flat angles P-C4'-P energy: -23.962
tors. eta vs tors. theta energy: -49.536
Dist. restrs. and SS energy: 0.123 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.991 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 288
Temperature: 1.050000
Total energy: -532.981978 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.981978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.700821 (E_RNA)
where:
Base-Base interactions energy: -385.767
where: short stacking energy: -147.909
Base-Backbone interact. energy: -0.004
local terms energy: -147.930327
where:
bonds (distance) C4'-P energy: -31.673
bonds (distance) P-C4' energy: -20.738
flat angles C4'-P-C4' energy: -30.245
flat angles P-C4'-P energy: -21.009
tors. eta vs tors. theta energy: -44.265
Dist. restrs. and SS energy: 0.719 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 288
Temperature: 1.100000
Total energy: -522.587214 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.587214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.596731 (E_RNA)
where:
Base-Base interactions energy: -385.051
where: short stacking energy: -157.826
Base-Backbone interact. energy: -0.019
local terms energy: -138.555548
where:
bonds (distance) C4'-P energy: -18.201
bonds (distance) P-C4' energy: -24.435
flat angles C4'-P-C4' energy: -27.739
flat angles P-C4'-P energy: -17.044
tors. eta vs tors. theta energy: -51.136
Dist. restrs. and SS energy: 1.010 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.029 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 288
Temperature: 1.150000
Total energy: -522.428775 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.428775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.759919 (E_RNA)
where:
Base-Base interactions energy: -375.948
where: short stacking energy: -148.742
Base-Backbone interact. energy: -0.002
local terms energy: -146.810731
where:
bonds (distance) C4'-P energy: -28.630
bonds (distance) P-C4' energy: -29.774
flat angles C4'-P-C4' energy: -28.210
flat angles P-C4'-P energy: -14.453
tors. eta vs tors. theta energy: -45.744
Dist. restrs. and SS energy: 0.331 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 288
Temperature: 1.200000
Total energy: -516.502849 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.502849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.877866 (E_RNA)
where:
Base-Base interactions energy: -370.847
where: short stacking energy: -143.130
Base-Backbone interact. energy: -0.100
local terms energy: -146.211185
where:
bonds (distance) C4'-P energy: -24.761
bonds (distance) P-C4' energy: -24.627
flat angles C4'-P-C4' energy: -25.903
flat angles P-C4'-P energy: -26.045
tors. eta vs tors. theta energy: -44.875
Dist. restrs. and SS energy: 0.375 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.281 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 288
Temperature: 1.250000
Total energy: -509.114224 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.114224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.325803 (E_RNA)
where:
Base-Base interactions energy: -360.025
where: short stacking energy: -139.831
Base-Backbone interact. energy: -0.579
local terms energy: -148.722284
where:
bonds (distance) C4'-P energy: -23.270
bonds (distance) P-C4' energy: -30.409
flat angles C4'-P-C4' energy: -26.939
flat angles P-C4'-P energy: -23.476
tors. eta vs tors. theta energy: -44.628
Dist. restrs. and SS energy: 0.212 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 288
Temperature: 1.300000
Total energy: -430.921840 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -430.921840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -432.887294 (E_RNA)
where:
Base-Base interactions energy: -313.818
where: short stacking energy: -114.047
Base-Backbone interact. energy: -0.070
local terms energy: -118.998583
where:
bonds (distance) C4'-P energy: -16.044
bonds (distance) P-C4' energy: -22.274
flat angles C4'-P-C4' energy: -30.922
flat angles P-C4'-P energy: -14.858
tors. eta vs tors. theta energy: -34.901
Dist. restrs. and SS energy: 1.965 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 288
Temperature: 1.350000
Total energy: -428.915770 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -428.915770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -429.509483 (E_RNA)
where:
Base-Base interactions energy: -325.288
where: short stacking energy: -110.353
Base-Backbone interact. energy: 0.076
local terms energy: -104.297975
where:
bonds (distance) C4'-P energy: -14.246
bonds (distance) P-C4' energy: -15.417
flat angles C4'-P-C4' energy: -28.545
flat angles P-C4'-P energy: -16.990
tors. eta vs tors. theta energy: -29.100
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: 3
=====================================
Write number: 289
Temperature: 0.900000
Total energy: -566.649875 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -566.649875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -566.877929 (E_RNA)
where:
Base-Base interactions energy: -400.032
where: short stacking energy: -159.160
Base-Backbone interact. energy: -0.295
local terms energy: -166.551047
where:
bonds (distance) C4'-P energy: -29.859
bonds (distance) P-C4' energy: -30.450
flat angles C4'-P-C4' energy: -33.628
flat angles P-C4'-P energy: -23.570
tors. eta vs tors. theta energy: -49.045
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: 2
=====================================
Write number: 289
Temperature: 0.950000
Total energy: -563.653025 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.653025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.861668 (E_RNA)
where:
Base-Base interactions energy: -394.079
where: short stacking energy: -154.510
Base-Backbone interact. energy: -0.042
local terms energy: -169.741347
where:
bonds (distance) C4'-P energy: -31.712
bonds (distance) P-C4' energy: -33.388
flat angles C4'-P-C4' energy: -32.269
flat angles P-C4'-P energy: -21.587
tors. eta vs tors. theta energy: -50.786
Dist. restrs. and SS energy: 0.209 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 289
Temperature: 1.000000
Total energy: -549.421128 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.421128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.739732 (E_RNA)
where:
Base-Base interactions energy: -390.041
where: short stacking energy: -154.720
Base-Backbone interact. energy: -0.092
local terms energy: -159.606271
where:
bonds (distance) C4'-P energy: -26.569
bonds (distance) P-C4' energy: -30.606
flat angles C4'-P-C4' energy: -33.231
flat angles P-C4'-P energy: -19.523
tors. eta vs tors. theta energy: -49.676
Dist. restrs. and SS energy: 0.319 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 289
Temperature: 1.050000
Total energy: -535.054031 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.054031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.559344 (E_RNA)
where:
Base-Base interactions energy: -399.150
where: short stacking energy: -160.559
Base-Backbone interact. energy: -0.011
local terms energy: -136.754399
where:
bonds (distance) C4'-P energy: -18.778
bonds (distance) P-C4' energy: -19.160
flat angles C4'-P-C4' energy: -29.389
flat angles P-C4'-P energy: -20.698
tors. eta vs tors. theta energy: -48.729
Dist. restrs. and SS energy: 0.505 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.356 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 289
Temperature: 1.100000
Total energy: -517.937735 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.937735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.149430 (E_RNA)
where:
Base-Base interactions energy: -375.754
where: short stacking energy: -146.346
Base-Backbone interact. energy: -0.417
local terms energy: -141.977915
where:
bonds (distance) C4'-P energy: -21.872
bonds (distance) P-C4' energy: -23.743
flat angles C4'-P-C4' energy: -27.668
flat angles P-C4'-P energy: -22.909
tors. eta vs tors. theta energy: -45.787
Dist. restrs. and SS energy: 0.212 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 289
Temperature: 1.150000
Total energy: -520.970663 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.970663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.362247 (E_RNA)
where:
Base-Base interactions energy: -375.358
where: short stacking energy: -142.264
Base-Backbone interact. energy: -0.041
local terms energy: -146.766956
where:
bonds (distance) C4'-P energy: -25.486
bonds (distance) P-C4' energy: -20.540
flat angles C4'-P-C4' energy: -30.687
flat angles P-C4'-P energy: -21.623
tors. eta vs tors. theta energy: -48.431
Dist. restrs. and SS energy: 0.392 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.804 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 289
Temperature: 1.200000
Total energy: -513.606988 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.606988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.193434 (E_RNA)
where:
Base-Base interactions energy: -367.968
where: short stacking energy: -140.602
Base-Backbone interact. energy: -0.004
local terms energy: -146.222241
where:
bonds (distance) C4'-P energy: -24.608
bonds (distance) P-C4' energy: -27.791
flat angles C4'-P-C4' energy: -29.117
flat angles P-C4'-P energy: -22.594
tors. eta vs tors. theta energy: -42.112
Dist. restrs. and SS energy: 0.586 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 289
Temperature: 1.250000
Total energy: -482.657968 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -482.657968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -483.251965 (E_RNA)
where:
Base-Base interactions energy: -356.754
where: short stacking energy: -133.735
Base-Backbone interact. energy: -0.042
local terms energy: -126.973599
where:
bonds (distance) C4'-P energy: -19.952
bonds (distance) P-C4' energy: -17.758
flat angles C4'-P-C4' energy: -27.620
flat angles P-C4'-P energy: -21.211
tors. eta vs tors. theta energy: -40.432
Dist. restrs. and SS energy: 0.594 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.518 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 289
Temperature: 1.300000
Total energy: -450.671557 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -450.671557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -451.176445 (E_RNA)
where:
Base-Base interactions energy: -328.176
where: short stacking energy: -120.259
Base-Backbone interact. energy: -0.180
local terms energy: -122.820124
where:
bonds (distance) C4'-P energy: -19.515
bonds (distance) P-C4' energy: -22.771
flat angles C4'-P-C4' energy: -28.407
flat angles P-C4'-P energy: -18.271
tors. eta vs tors. theta energy: -33.857
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: 8
=====================================
Write number: 289
Temperature: 1.350000
Total energy: -432.750594 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -432.750594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -433.628768 (E_RNA)
where:
Base-Base interactions energy: -332.283
where: short stacking energy: -113.291
Base-Backbone interact. energy: 4.152
local terms energy: -105.497425
where:
bonds (distance) C4'-P energy: -13.057
bonds (distance) P-C4' energy: -21.375
flat angles C4'-P-C4' energy: -19.690
flat angles P-C4'-P energy: -20.164
tors. eta vs tors. theta energy: -31.211
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: 3
=====================================
Write number: 290
Temperature: 0.900000
Total energy: -560.409291 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.409291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.752549 (E_RNA)
where:
Base-Base interactions energy: -395.372
where: short stacking energy: -159.336
Base-Backbone interact. energy: -0.005
local terms energy: -165.376179
where:
bonds (distance) C4'-P energy: -30.938
bonds (distance) P-C4' energy: -33.214
flat angles C4'-P-C4' energy: -28.834
flat angles P-C4'-P energy: -24.484
tors. eta vs tors. theta energy: -47.906
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: 2
=====================================
Write number: 290
Temperature: 0.950000
Total energy: -547.359329 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.359329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.540563 (E_RNA)
where:
Base-Base interactions energy: -393.076
where: short stacking energy: -153.314
Base-Backbone interact. energy: -0.001
local terms energy: -154.463894
where:
bonds (distance) C4'-P energy: -29.771
bonds (distance) P-C4' energy: -25.986
flat angles C4'-P-C4' energy: -32.005
flat angles P-C4'-P energy: -24.200
tors. eta vs tors. theta energy: -42.502
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: 9
=====================================
Write number: 290
Temperature: 1.000000
Total energy: -549.027405 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.027405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.509276 (E_RNA)
where:
Base-Base interactions energy: -393.183
where: short stacking energy: -158.411
Base-Backbone interact. energy: -0.000
local terms energy: -156.407041
where:
bonds (distance) C4'-P energy: -27.672
bonds (distance) P-C4' energy: -24.447
flat angles C4'-P-C4' energy: -32.172
flat angles P-C4'-P energy: -22.890
tors. eta vs tors. theta energy: -49.226
Dist. restrs. and SS energy: 0.482 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.081 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 290
Temperature: 1.050000
Total energy: -538.671678 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.671678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.041644 (E_RNA)
where:
Base-Base interactions energy: -393.381
where: short stacking energy: -149.175
Base-Backbone interact. energy: -0.002
local terms energy: -146.678429
where:
bonds (distance) C4'-P energy: -22.590
bonds (distance) P-C4' energy: -20.734
flat angles C4'-P-C4' energy: -30.681
flat angles P-C4'-P energy: -25.942
tors. eta vs tors. theta energy: -46.730
Dist. restrs. and SS energy: 0.370 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.019 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 290
Temperature: 1.100000
Total energy: -523.527344 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.527344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.888559 (E_RNA)
where:
Base-Base interactions energy: -388.759
where: short stacking energy: -156.402
Base-Backbone interact. energy: -0.009
local terms energy: -135.121256
where:
bonds (distance) C4'-P energy: -23.129
bonds (distance) P-C4' energy: -22.966
flat angles C4'-P-C4' energy: -27.727
flat angles P-C4'-P energy: -16.142
tors. eta vs tors. theta energy: -45.156
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: 1
=====================================
Write number: 290
Temperature: 1.150000
Total energy: -512.916056 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.916056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.121956 (E_RNA)
where:
Base-Base interactions energy: -372.109
where: short stacking energy: -146.816
Base-Backbone interact. energy: -0.167
local terms energy: -140.845969
where:
bonds (distance) C4'-P energy: -24.742
bonds (distance) P-C4' energy: -26.485
flat angles C4'-P-C4' energy: -23.938
flat angles P-C4'-P energy: -23.371
tors. eta vs tors. theta energy: -42.310
Dist. restrs. and SS energy: 0.206 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 290
Temperature: 1.200000
Total energy: -494.340311 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -494.340311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -494.544928 (E_RNA)
where:
Base-Base interactions energy: -358.288
where: short stacking energy: -138.827
Base-Backbone interact. energy: -0.010
local terms energy: -136.246936
where:
bonds (distance) C4'-P energy: -21.151
bonds (distance) P-C4' energy: -23.915
flat angles C4'-P-C4' energy: -24.381
flat angles P-C4'-P energy: -23.565
tors. eta vs tors. theta energy: -43.234
Dist. restrs. and SS energy: 0.205 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 290
Temperature: 1.250000
Total energy: -514.740121 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.740121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.412471 (E_RNA)
where:
Base-Base interactions energy: -373.258
where: short stacking energy: -144.532
Base-Backbone interact. energy: -0.002
local terms energy: -142.163782
where:
bonds (distance) C4'-P energy: -25.505
bonds (distance) P-C4' energy: -28.048
flat angles C4'-P-C4' energy: -28.481
flat angles P-C4'-P energy: -16.711
tors. eta vs tors. theta energy: -43.419
Dist. restrs. and SS energy: 0.672 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.012 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 290
Temperature: 1.300000
Total energy: -438.744712 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -438.744712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -439.871519 (E_RNA)
where:
Base-Base interactions energy: -319.275
where: short stacking energy: -113.372
Base-Backbone interact. energy: -0.078
local terms energy: -120.518780
where:
bonds (distance) C4'-P energy: -23.794
bonds (distance) P-C4' energy: -20.080
flat angles C4'-P-C4' energy: -25.599
flat angles P-C4'-P energy: -15.938
tors. eta vs tors. theta energy: -35.108
Dist. restrs. and SS energy: 1.127 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 290
Temperature: 1.350000
Total energy: -436.064853 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -436.064853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -438.208626 (E_RNA)
where:
Base-Base interactions energy: -324.870
where: short stacking energy: -117.811
Base-Backbone interact. energy: 0.070
local terms energy: -113.409309
where:
bonds (distance) C4'-P energy: -28.611
bonds (distance) P-C4' energy: -18.909
flat angles C4'-P-C4' energy: -22.846
flat angles P-C4'-P energy: -14.132
tors. eta vs tors. theta energy: -28.910
Dist. restrs. and SS energy: 2.144 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 291
Temperature: 0.900000
Total energy: -562.343170 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.343170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.484210 (E_RNA)
where:
Base-Base interactions energy: -404.301
where: short stacking energy: -159.359
Base-Backbone interact. energy: -0.239
local terms energy: -157.943444
where:
bonds (distance) C4'-P energy: -21.255
bonds (distance) P-C4' energy: -28.687
flat angles C4'-P-C4' energy: -31.170
flat angles P-C4'-P energy: -26.555
tors. eta vs tors. theta energy: -50.278
Dist. restrs. and SS energy: 0.141 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 291
Temperature: 0.950000
Total energy: -557.143263 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.143263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.278515 (E_RNA)
where:
Base-Base interactions energy: -399.131
where: short stacking energy: -161.311
Base-Backbone interact. energy: -0.411
local terms energy: -157.736449
where:
bonds (distance) C4'-P energy: -31.972
bonds (distance) P-C4' energy: -23.196
flat angles C4'-P-C4' energy: -31.578
flat angles P-C4'-P energy: -20.857
tors. eta vs tors. theta energy: -50.133
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: 9
=====================================
Write number: 291
Temperature: 1.000000
Total energy: -545.087444 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.087444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.265360 (E_RNA)
where:
Base-Base interactions energy: -389.691
where: short stacking energy: -151.599
Base-Backbone interact. energy: -0.001
local terms energy: -155.574057
where:
bonds (distance) C4'-P energy: -26.549
bonds (distance) P-C4' energy: -28.576
flat angles C4'-P-C4' energy: -33.396
flat angles P-C4'-P energy: -20.720
tors. eta vs tors. theta energy: -46.334
Dist. restrs. and SS energy: 0.178 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 291
Temperature: 1.050000
Total energy: -532.376050 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.376050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.058453 (E_RNA)
where:
Base-Base interactions energy: -378.233
where: short stacking energy: -148.708
Base-Backbone interact. energy: -0.028
local terms energy: -154.796711
where:
bonds (distance) C4'-P energy: -26.441
bonds (distance) P-C4' energy: -29.435
flat angles C4'-P-C4' energy: -32.458
flat angles P-C4'-P energy: -23.883
tors. eta vs tors. theta energy: -42.580
Dist. restrs. and SS energy: 0.682 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 291
Temperature: 1.100000
Total energy: -533.736094 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.736094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.803515 (E_RNA)
where:
Base-Base interactions energy: -377.810
where: short stacking energy: -148.112
Base-Backbone interact. energy: -0.011
local terms energy: -156.922471
where:
bonds (distance) C4'-P energy: -28.627
bonds (distance) P-C4' energy: -27.680
flat angles C4'-P-C4' energy: -31.883
flat angles P-C4'-P energy: -20.978
tors. eta vs tors. theta energy: -47.755
Dist. restrs. and SS energy: 0.067 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.940 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 291
Temperature: 1.150000
Total energy: -517.933898 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.933898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.134137 (E_RNA)
where:
Base-Base interactions energy: -373.405
where: short stacking energy: -151.280
Base-Backbone interact. energy: -0.004
local terms energy: -144.725663
where:
bonds (distance) C4'-P energy: -21.639
bonds (distance) P-C4' energy: -27.720
flat angles C4'-P-C4' energy: -31.145
flat angles P-C4'-P energy: -19.684
tors. eta vs tors. theta energy: -44.537
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: 7, replica: 6
=====================================
Write number: 291
Temperature: 1.200000
Total energy: -511.845587 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.845587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.370569 (E_RNA)
where:
Base-Base interactions energy: -372.361
where: short stacking energy: -137.721
Base-Backbone interact. energy: -0.045
local terms energy: -140.226322
where:
bonds (distance) C4'-P energy: -23.879
bonds (distance) P-C4' energy: -25.668
flat angles C4'-P-C4' energy: -26.620
flat angles P-C4'-P energy: -22.231
tors. eta vs tors. theta energy: -41.828
Dist. restrs. and SS energy: 0.525 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.261 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 291
Temperature: 1.250000
Total energy: -510.311502 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.311502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.830012 (E_RNA)
where:
Base-Base interactions energy: -364.459
where: short stacking energy: -144.064
Base-Backbone interact. energy: -0.332
local terms energy: -146.038693
where:
bonds (distance) C4'-P energy: -27.771
bonds (distance) P-C4' energy: -24.739
flat angles C4'-P-C4' energy: -28.257
flat angles P-C4'-P energy: -19.730
tors. eta vs tors. theta energy: -45.541
Dist. restrs. and SS energy: 0.519 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 291
Temperature: 1.300000
Total energy: -447.972117 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -447.972117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -449.191574 (E_RNA)
where:
Base-Base interactions energy: -328.955
where: short stacking energy: -115.215
Base-Backbone interact. energy: 2.115
local terms energy: -122.350906
where:
bonds (distance) C4'-P energy: -24.636
bonds (distance) P-C4' energy: -18.827
flat angles C4'-P-C4' energy: -29.037
flat angles P-C4'-P energy: -17.293
tors. eta vs tors. theta energy: -32.558
Dist. restrs. and SS energy: 1.219 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 291
Temperature: 1.350000
Total energy: -435.334033 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -435.334033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -440.320126 (E_RNA)
where:
Base-Base interactions energy: -307.073
where: short stacking energy: -115.155
Base-Backbone interact. energy: 1.884
local terms energy: -135.130777
where:
bonds (distance) C4'-P energy: -26.857
bonds (distance) P-C4' energy: -24.839
flat angles C4'-P-C4' energy: -26.638
flat angles P-C4'-P energy: -24.219
tors. eta vs tors. theta energy: -32.577
Dist. restrs. and SS energy: 4.986 (S_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: 292
Temperature: 0.900000
Total energy: -563.323288 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.323288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.477181 (E_RNA)
where:
Base-Base interactions energy: -405.983
where: short stacking energy: -160.197
Base-Backbone interact. energy: -0.000
local terms energy: -157.493636
where:
bonds (distance) C4'-P energy: -22.221
bonds (distance) P-C4' energy: -27.740
flat angles C4'-P-C4' energy: -31.658
flat angles P-C4'-P energy: -27.604
tors. eta vs tors. theta energy: -48.271
Dist. restrs. and SS energy: 0.154 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 292
Temperature: 0.950000
Total energy: -553.070668 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.070668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.303034 (E_RNA)
where:
Base-Base interactions energy: -392.822
where: short stacking energy: -154.272
Base-Backbone interact. energy: -0.014
local terms energy: -160.466610
where:
bonds (distance) C4'-P energy: -26.964
bonds (distance) P-C4' energy: -28.375
flat angles C4'-P-C4' energy: -29.180
flat angles P-C4'-P energy: -26.275
tors. eta vs tors. theta energy: -49.672
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: 10
=====================================
Write number: 292
Temperature: 1.000000
Total energy: -538.254039 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.254039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.528550 (E_RNA)
where:
Base-Base interactions energy: -382.852
where: short stacking energy: -156.612
Base-Backbone interact. energy: -0.286
local terms energy: -158.959469
where:
bonds (distance) C4'-P energy: -28.451
bonds (distance) P-C4' energy: -31.443
flat angles C4'-P-C4' energy: -29.407
flat angles P-C4'-P energy: -21.402
tors. eta vs tors. theta energy: -48.257
Dist. restrs. and SS energy: 0.275 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.568 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 292
Temperature: 1.050000
Total energy: -535.560685 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.560685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.806862 (E_RNA)
where:
Base-Base interactions energy: -381.099
where: short stacking energy: -148.490
Base-Backbone interact. energy: -0.020
local terms energy: -154.688052
where:
bonds (distance) C4'-P energy: -20.078
bonds (distance) P-C4' energy: -30.459
flat angles C4'-P-C4' energy: -34.257
flat angles P-C4'-P energy: -21.819
tors. eta vs tors. theta energy: -48.075
Dist. restrs. and SS energy: 0.246 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 292
Temperature: 1.100000
Total energy: -542.925977 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.925977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.173432 (E_RNA)
where:
Base-Base interactions energy: -386.009
where: short stacking energy: -152.554
Base-Backbone interact. energy: -0.027
local terms energy: -157.137033
where:
bonds (distance) C4'-P energy: -29.585
bonds (distance) P-C4' energy: -25.373
flat angles C4'-P-C4' energy: -31.005
flat angles P-C4'-P energy: -23.803
tors. eta vs tors. theta energy: -47.371
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: 1
=====================================
Write number: 292
Temperature: 1.150000
Total energy: -525.974998 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.974998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.182127 (E_RNA)
where:
Base-Base interactions energy: -374.540
where: short stacking energy: -147.933
Base-Backbone interact. energy: -0.003
local terms energy: -151.639722
where:
bonds (distance) C4'-P energy: -17.420
bonds (distance) P-C4' energy: -33.169
flat angles C4'-P-C4' energy: -31.670
flat angles P-C4'-P energy: -21.441
tors. eta vs tors. theta energy: -47.941
Dist. restrs. and SS energy: 0.207 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 292
Temperature: 1.200000
Total energy: -525.128867 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.128867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.670370 (E_RNA)
where:
Base-Base interactions energy: -376.014
where: short stacking energy: -147.005
Base-Backbone interact. energy: -0.045
local terms energy: -149.611882
where:
bonds (distance) C4'-P energy: -30.160
bonds (distance) P-C4' energy: -17.660
flat angles C4'-P-C4' energy: -31.881
flat angles P-C4'-P energy: -25.511
tors. eta vs tors. theta energy: -44.400
Dist. restrs. and SS energy: 0.542 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 292
Temperature: 1.250000
Total energy: -508.134146 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.134146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.469863 (E_RNA)
where:
Base-Base interactions energy: -356.518
where: short stacking energy: -133.399
Base-Backbone interact. energy: -0.089
local terms energy: -152.019314
where:
bonds (distance) C4'-P energy: -24.365
bonds (distance) P-C4' energy: -28.134
flat angles C4'-P-C4' energy: -32.172
flat angles P-C4'-P energy: -22.948
tors. eta vs tors. theta energy: -44.400
Dist. restrs. and SS energy: 0.336 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.156 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 292
Temperature: 1.300000
Total energy: -418.921605 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -418.921605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -421.312833 (E_RNA)
where:
Base-Base interactions energy: -301.086
where: short stacking energy: -105.428
Base-Backbone interact. energy: -0.185
local terms energy: -120.041576
where:
bonds (distance) C4'-P energy: -21.647
bonds (distance) P-C4' energy: -26.115
flat angles C4'-P-C4' energy: -25.326
flat angles P-C4'-P energy: -16.438
tors. eta vs tors. theta energy: -30.515
Dist. restrs. and SS energy: 2.391 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 292
Temperature: 1.350000
Total energy: -416.360593 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -416.360593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -421.583313 (E_RNA)
where:
Base-Base interactions energy: -298.653
where: short stacking energy: -108.658
Base-Backbone interact. energy: 1.022
local terms energy: -123.953038
where:
bonds (distance) C4'-P energy: -26.339
bonds (distance) P-C4' energy: -24.023
flat angles C4'-P-C4' energy: -24.356
flat angles P-C4'-P energy: -15.138
tors. eta vs tors. theta energy: -34.098
Dist. restrs. and SS energy: 5.223 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 293
Temperature: 0.900000
Total energy: -553.699674 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.699674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.824670 (E_RNA)
where:
Base-Base interactions energy: -395.796
where: short stacking energy: -154.191
Base-Backbone interact. energy: -0.001
local terms energy: -158.027560
where:
bonds (distance) C4'-P energy: -23.302
bonds (distance) P-C4' energy: -26.659
flat angles C4'-P-C4' energy: -35.202
flat angles P-C4'-P energy: -24.236
tors. eta vs tors. theta energy: -48.629
Dist. restrs. and SS energy: 0.125 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 293
Temperature: 0.950000
Total energy: -546.123771 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.123771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.274925 (E_RNA)
where:
Base-Base interactions energy: -390.240
where: short stacking energy: -155.947
Base-Backbone interact. energy: -0.001
local terms energy: -156.033845
where:
bonds (distance) C4'-P energy: -30.251
bonds (distance) P-C4' energy: -23.716
flat angles C4'-P-C4' energy: -29.843
flat angles P-C4'-P energy: -25.374
tors. eta vs tors. theta energy: -46.850
Dist. restrs. and SS energy: 0.151 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 293
Temperature: 1.000000
Total energy: -551.052529 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.052529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.232818 (E_RNA)
where:
Base-Base interactions energy: -391.325
where: short stacking energy: -159.469
Base-Backbone interact. energy: -0.040
local terms energy: -159.868049
where:
bonds (distance) C4'-P energy: -22.501
bonds (distance) P-C4' energy: -28.869
flat angles C4'-P-C4' energy: -33.365
flat angles P-C4'-P energy: -25.627
tors. eta vs tors. theta energy: -49.506
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: 4, replica: 7
=====================================
Write number: 293
Temperature: 1.050000
Total energy: -534.351599 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.351599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.949849 (E_RNA)
where:
Base-Base interactions energy: -383.814
where: short stacking energy: -149.689
Base-Backbone interact. energy: -0.286
local terms energy: -150.876159
where:
bonds (distance) C4'-P energy: -23.021
bonds (distance) P-C4' energy: -24.955
flat angles C4'-P-C4' energy: -29.649
flat angles P-C4'-P energy: -27.725
tors. eta vs tors. theta energy: -45.526
Dist. restrs. and SS energy: 0.598 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.026 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 293
Temperature: 1.100000
Total energy: -541.000053 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.000053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.356101 (E_RNA)
where:
Base-Base interactions energy: -381.380
where: short stacking energy: -146.264
Base-Backbone interact. energy: -0.079
local terms energy: -160.609789
where:
bonds (distance) C4'-P energy: -32.585
bonds (distance) P-C4' energy: -28.706
flat angles C4'-P-C4' energy: -30.700
flat angles P-C4'-P energy: -24.053
tors. eta vs tors. theta energy: -44.566
Dist. restrs. and SS energy: 0.356 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.713 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 293
Temperature: 1.150000
Total energy: -520.990336 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.990336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.172607 (E_RNA)
where:
Base-Base interactions energy: -378.490
where: short stacking energy: -149.694
Base-Backbone interact. energy: -0.248
local terms energy: -142.434583
where:
bonds (distance) C4'-P energy: -25.462
bonds (distance) P-C4' energy: -24.241
flat angles C4'-P-C4' energy: -26.771
flat angles P-C4'-P energy: -21.571
tors. eta vs tors. theta energy: -44.389
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: 1
=====================================
Write number: 293
Temperature: 1.200000
Total energy: -525.299104 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.299104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.643656 (E_RNA)
where:
Base-Base interactions energy: -378.006
where: short stacking energy: -145.887
Base-Backbone interact. energy: -0.220
local terms energy: -147.512123
where:
bonds (distance) C4'-P energy: -19.190
bonds (distance) P-C4' energy: -29.892
flat angles C4'-P-C4' energy: -31.192
flat angles P-C4'-P energy: -22.838
tors. eta vs tors. theta energy: -44.401
Dist. restrs. and SS energy: 0.345 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.094 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 293
Temperature: 1.250000
Total energy: -510.451118 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.451118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.179545 (E_RNA)
where:
Base-Base interactions energy: -370.379
where: short stacking energy: -152.536
Base-Backbone interact. energy: -0.002
local terms energy: -140.797815
where:
bonds (distance) C4'-P energy: -19.367
bonds (distance) P-C4' energy: -19.351
flat angles C4'-P-C4' energy: -30.666
flat angles P-C4'-P energy: -24.215
tors. eta vs tors. theta energy: -47.199
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: 8
=====================================
Write number: 293
Temperature: 1.300000
Total energy: -433.614861 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -433.614861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -434.410397 (E_RNA)
where:
Base-Base interactions energy: -313.361
where: short stacking energy: -106.355
Base-Backbone interact. energy: -0.541
local terms energy: -120.508437
where:
bonds (distance) C4'-P energy: -24.800
bonds (distance) P-C4' energy: -27.859
flat angles C4'-P-C4' energy: -21.597
flat angles P-C4'-P energy: -14.390
tors. eta vs tors. theta energy: -31.863
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: 5
=====================================
Write number: 293
Temperature: 1.350000
Total energy: -411.279923 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -411.279923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -416.988779 (E_RNA)
where:
Base-Base interactions energy: -302.578
where: short stacking energy: -106.986
Base-Backbone interact. energy: -0.523
local terms energy: -113.887932
where:
bonds (distance) C4'-P energy: -23.674
bonds (distance) P-C4' energy: -20.538
flat angles C4'-P-C4' energy: -23.362
flat angles P-C4'-P energy: -18.220
tors. eta vs tors. theta energy: -28.095
Dist. restrs. and SS energy: 5.709 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 294
Temperature: 0.900000
Total energy: -540.801654 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.801654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.914856 (E_RNA)
where:
Base-Base interactions energy: -396.708
where: short stacking energy: -155.683
Base-Backbone interact. energy: -0.007
local terms energy: -144.199526
where:
bonds (distance) C4'-P energy: -23.017
bonds (distance) P-C4' energy: -25.106
flat angles C4'-P-C4' energy: -31.763
flat angles P-C4'-P energy: -21.677
tors. eta vs tors. theta energy: -42.638
Dist. restrs. and SS energy: 0.113 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 294
Temperature: 0.950000
Total energy: -554.503122 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.503122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.732325 (E_RNA)
where:
Base-Base interactions energy: -393.906
where: short stacking energy: -152.889
Base-Backbone interact. energy: -0.001
local terms energy: -160.825662
where:
bonds (distance) C4'-P energy: -28.859
bonds (distance) P-C4' energy: -26.298
flat angles C4'-P-C4' energy: -32.695
flat angles P-C4'-P energy: -24.805
tors. eta vs tors. theta energy: -48.168
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: 3, replica: 7
=====================================
Write number: 294
Temperature: 1.000000
Total energy: -542.758038 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.758038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.932630 (E_RNA)
where:
Base-Base interactions energy: -387.389
where: short stacking energy: -154.676
Base-Backbone interact. energy: -0.200
local terms energy: -156.401775
where:
bonds (distance) C4'-P energy: -29.896
bonds (distance) P-C4' energy: -30.917
flat angles C4'-P-C4' energy: -29.048
flat angles P-C4'-P energy: -17.259
tors. eta vs tors. theta energy: -49.281
Dist. restrs. and SS energy: 0.175 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.058 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 294
Temperature: 1.050000
Total energy: -535.910078 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.910078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.259647 (E_RNA)
where:
Base-Base interactions energy: -383.078
where: short stacking energy: -151.721
Base-Backbone interact. energy: -0.095
local terms energy: -153.087459
where:
bonds (distance) C4'-P energy: -23.748
bonds (distance) P-C4' energy: -35.034
flat angles C4'-P-C4' energy: -26.785
flat angles P-C4'-P energy: -20.434
tors. eta vs tors. theta energy: -47.086
Dist. restrs. and SS energy: 0.350 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 294
Temperature: 1.100000
Total energy: -528.920500 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.920500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.109463 (E_RNA)
where:
Base-Base interactions energy: -377.608
where: short stacking energy: -150.060
Base-Backbone interact. energy: -0.001
local terms energy: -151.501010
where:
bonds (distance) C4'-P energy: -21.946
bonds (distance) P-C4' energy: -30.093
flat angles C4'-P-C4' energy: -32.407
flat angles P-C4'-P energy: -20.338
tors. eta vs tors. theta energy: -46.717
Dist. restrs. and SS energy: 0.189 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 294
Temperature: 1.150000
Total energy: -520.220429 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.220429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.477726 (E_RNA)
where:
Base-Base interactions energy: -373.480
where: short stacking energy: -142.700
Base-Backbone interact. energy: -0.035
local terms energy: -146.962895
where:
bonds (distance) C4'-P energy: -21.557
bonds (distance) P-C4' energy: -29.635
flat angles C4'-P-C4' energy: -30.923
flat angles P-C4'-P energy: -23.174
tors. eta vs tors. theta energy: -41.672
Dist. restrs. and SS energy: 0.257 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 294
Temperature: 1.200000
Total energy: -524.798432 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.798432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.401746 (E_RNA)
where:
Base-Base interactions energy: -369.124
where: short stacking energy: -136.263
Base-Backbone interact. energy: -0.003
local terms energy: -156.274522
where:
bonds (distance) C4'-P energy: -25.628
bonds (distance) P-C4' energy: -32.504
flat angles C4'-P-C4' energy: -30.939
flat angles P-C4'-P energy: -24.224
tors. eta vs tors. theta energy: -42.979
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: 294
Temperature: 1.250000
Total energy: -508.931528 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.931528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.207280 (E_RNA)
where:
Base-Base interactions energy: -365.856
where: short stacking energy: -145.094
Base-Backbone interact. energy: -0.033
local terms energy: -143.318064
where:
bonds (distance) C4'-P energy: -21.954
bonds (distance) P-C4' energy: -25.772
flat angles C4'-P-C4' energy: -30.959
flat angles P-C4'-P energy: -19.328
tors. eta vs tors. theta energy: -45.306
Dist. restrs. and SS energy: 0.276 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 294
Temperature: 1.300000
Total energy: -436.603713 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -436.603713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -438.165008 (E_RNA)
where:
Base-Base interactions energy: -329.962
where: short stacking energy: -113.505
Base-Backbone interact. energy: 1.315
local terms energy: -109.517778
where:
bonds (distance) C4'-P energy: -16.754
bonds (distance) P-C4' energy: -23.094
flat angles C4'-P-C4' energy: -20.481
flat angles P-C4'-P energy: -15.521
tors. eta vs tors. theta energy: -33.668
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: 10, replica: 5
=====================================
Write number: 294
Temperature: 1.350000
Total energy: -365.331614 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -365.331614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -369.362876 (E_RNA)
where:
Base-Base interactions energy: -271.599
where: short stacking energy: -94.921
Base-Backbone interact. energy: -0.572
local terms energy: -97.192225
where:
bonds (distance) C4'-P energy: -21.634
bonds (distance) P-C4' energy: -20.080
flat angles C4'-P-C4' energy: -17.293
flat angles P-C4'-P energy: -13.425
tors. eta vs tors. theta energy: -24.761
Dist. restrs. and SS energy: 4.031 (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: 10
=====================================
Write number: 295
Temperature: 0.900000
Total energy: -552.457624 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.457624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.485385 (E_RNA)
where:
Base-Base interactions energy: -396.804
where: short stacking energy: -157.821
Base-Backbone interact. energy: -0.002
local terms energy: -155.905523
where:
bonds (distance) C4'-P energy: -29.527
bonds (distance) P-C4' energy: -26.347
flat angles C4'-P-C4' energy: -33.390
flat angles P-C4'-P energy: -17.785
tors. eta vs tors. theta energy: -48.856
Dist. restrs. and SS energy: 0.028 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.227 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 295
Temperature: 0.950000
Total energy: -557.699709 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.699709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.852875 (E_RNA)
where:
Base-Base interactions energy: -393.993
where: short stacking energy: -155.576
Base-Backbone interact. energy: -0.001
local terms energy: -163.859350
where:
bonds (distance) C4'-P energy: -30.842
bonds (distance) P-C4' energy: -28.616
flat angles C4'-P-C4' energy: -34.906
flat angles P-C4'-P energy: -21.461
tors. eta vs tors. theta energy: -48.035
Dist. restrs. and SS energy: 0.153 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 295
Temperature: 1.000000
Total energy: -547.572511 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.572511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.969450 (E_RNA)
where:
Base-Base interactions energy: -389.569
where: short stacking energy: -156.686
Base-Backbone interact. energy: -0.140
local terms energy: -158.260460
where:
bonds (distance) C4'-P energy: -26.487
bonds (distance) P-C4' energy: -26.009
flat angles C4'-P-C4' energy: -34.516
flat angles P-C4'-P energy: -21.287
tors. eta vs tors. theta energy: -49.961
Dist. restrs. and SS energy: 0.397 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 295
Temperature: 1.050000
Total energy: -540.276483 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.276483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.759276 (E_RNA)
where:
Base-Base interactions energy: -384.459
where: short stacking energy: -154.651
Base-Backbone interact. energy: -0.042
local terms energy: -156.258685
where:
bonds (distance) C4'-P energy: -24.024
bonds (distance) P-C4' energy: -25.935
flat angles C4'-P-C4' energy: -31.776
flat angles P-C4'-P energy: -26.056
tors. eta vs tors. theta energy: -48.468
Dist. restrs. and SS energy: 0.483 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 295
Temperature: 1.100000
Total energy: -526.595590 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.595590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.767512 (E_RNA)
where:
Base-Base interactions energy: -379.171
where: short stacking energy: -144.562
Base-Backbone interact. energy: -0.002
local terms energy: -147.594658
where:
bonds (distance) C4'-P energy: -23.015
bonds (distance) P-C4' energy: -27.558
flat angles C4'-P-C4' energy: -30.037
flat angles P-C4'-P energy: -20.233
tors. eta vs tors. theta energy: -46.751
Dist. restrs. and SS energy: 0.172 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 295
Temperature: 1.150000
Total energy: -527.163193 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.163193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.753140 (E_RNA)
where:
Base-Base interactions energy: -376.869
where: short stacking energy: -155.987
Base-Backbone interact. energy: -0.023
local terms energy: -152.355316
where:
bonds (distance) C4'-P energy: -19.432
bonds (distance) P-C4' energy: -30.556
flat angles C4'-P-C4' energy: -32.878
flat angles P-C4'-P energy: -18.026
tors. eta vs tors. theta energy: -51.464
Dist. restrs. and SS energy: 0.590 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.494 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 295
Temperature: 1.200000
Total energy: -513.308406 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.308406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.347027 (E_RNA)
where:
Base-Base interactions energy: -367.052
where: short stacking energy: -141.547
Base-Backbone interact. energy: -0.042
local terms energy: -147.252515
where:
bonds (distance) C4'-P energy: -29.145
bonds (distance) P-C4' energy: -21.910
flat angles C4'-P-C4' energy: -27.704
flat angles P-C4'-P energy: -22.872
tors. eta vs tors. theta energy: -45.622
Dist. restrs. and SS energy: 1.039 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 295
Temperature: 1.250000
Total energy: -501.018162 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.018162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.256969 (E_RNA)
where:
Base-Base interactions energy: -367.427
where: short stacking energy: -140.873
Base-Backbone interact. energy: -0.120
local terms energy: -133.709949
where:
bonds (distance) C4'-P energy: -24.976
bonds (distance) P-C4' energy: -15.949
flat angles C4'-P-C4' energy: -30.807
flat angles P-C4'-P energy: -20.851
tors. eta vs tors. theta energy: -41.126
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: 8
=====================================
Write number: 295
Temperature: 1.300000
Total energy: -432.495545 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -432.495545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -434.992222 (E_RNA)
where:
Base-Base interactions energy: -316.619
where: short stacking energy: -118.807
Base-Backbone interact. energy: -0.898
local terms energy: -117.475058
where:
bonds (distance) C4'-P energy: -17.521
bonds (distance) P-C4' energy: -23.540
flat angles C4'-P-C4' energy: -26.949
flat angles P-C4'-P energy: -14.285
tors. eta vs tors. theta energy: -35.179
Dist. restrs. and SS energy: 2.497 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 295
Temperature: 1.350000
Total energy: -360.242412 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -360.242412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -368.554842 (E_RNA)
where:
Base-Base interactions energy: -268.949
where: short stacking energy: -100.805
Base-Backbone interact. energy: -0.065
local terms energy: -99.541101
where:
bonds (distance) C4'-P energy: -20.952
bonds (distance) P-C4' energy: -17.428
flat angles C4'-P-C4' energy: -21.576
flat angles P-C4'-P energy: -14.846
tors. eta vs tors. theta energy: -24.739
Dist. restrs. and SS energy: 8.312 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 296
Temperature: 0.900000
Total energy: -563.083527 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.083527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.137503 (E_RNA)
where:
Base-Base interactions energy: -403.383
where: short stacking energy: -157.587
Base-Backbone interact. energy: -0.292
local terms energy: -159.462619
where:
bonds (distance) C4'-P energy: -27.411
bonds (distance) P-C4' energy: -26.328
flat angles C4'-P-C4' energy: -29.523
flat angles P-C4'-P energy: -26.620
tors. eta vs tors. theta energy: -49.580
Dist. restrs. and SS energy: 0.054 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 296
Temperature: 0.950000
Total energy: -547.087787 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.087787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.174514 (E_RNA)
where:
Base-Base interactions energy: -393.489
where: short stacking energy: -155.526
Base-Backbone interact. energy: -0.017
local terms energy: -153.669163
where:
bonds (distance) C4'-P energy: -21.797
bonds (distance) P-C4' energy: -29.592
flat angles C4'-P-C4' energy: -30.551
flat angles P-C4'-P energy: -24.914
tors. eta vs tors. theta energy: -46.815
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: 3, replica: 7
=====================================
Write number: 296
Temperature: 1.000000
Total energy: -550.547894 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.547894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.047785 (E_RNA)
where:
Base-Base interactions energy: -382.131
where: short stacking energy: -151.502
Base-Backbone interact. energy: -0.021
local terms energy: -168.895579
where:
bonds (distance) C4'-P energy: -30.056
bonds (distance) P-C4' energy: -30.425
flat angles C4'-P-C4' energy: -33.230
flat angles P-C4'-P energy: -27.673
tors. eta vs tors. theta energy: -47.512
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: 2
=====================================
Write number: 296
Temperature: 1.050000
Total energy: -540.493705 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.493705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.780494 (E_RNA)
where:
Base-Base interactions energy: -382.510
where: short stacking energy: -143.384
Base-Backbone interact. energy: -0.522
local terms energy: -157.748766
where:
bonds (distance) C4'-P energy: -28.181
bonds (distance) P-C4' energy: -29.845
flat angles C4'-P-C4' energy: -27.097
flat angles P-C4'-P energy: -22.982
tors. eta vs tors. theta energy: -49.644
Dist. restrs. and SS energy: 0.287 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 296
Temperature: 1.100000
Total energy: -537.356706 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.356706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.563836 (E_RNA)
where:
Base-Base interactions energy: -398.518
where: short stacking energy: -154.424
Base-Backbone interact. energy: -0.009
local terms energy: -139.036873
where:
bonds (distance) C4'-P energy: -31.448
bonds (distance) P-C4' energy: -16.056
flat angles C4'-P-C4' energy: -25.139
flat angles P-C4'-P energy: -19.713
tors. eta vs tors. theta energy: -46.680
Dist. restrs. and SS energy: 0.207 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 296
Temperature: 1.150000
Total energy: -513.689805 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.689805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.309165 (E_RNA)
where:
Base-Base interactions energy: -362.046
where: short stacking energy: -143.866
Base-Backbone interact. energy: -0.020
local terms energy: -152.532507
where:
bonds (distance) C4'-P energy: -23.635
bonds (distance) P-C4' energy: -28.602
flat angles C4'-P-C4' energy: -30.975
flat angles P-C4'-P energy: -22.210
tors. eta vs tors. theta energy: -47.111
Dist. restrs. and SS energy: 0.619 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.289 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 296
Temperature: 1.200000
Total energy: -509.010595 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.010595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.301406 (E_RNA)
where:
Base-Base interactions energy: -380.723
where: short stacking energy: -149.706
Base-Backbone interact. energy: 2.328
local terms energy: -130.906015
where:
bonds (distance) C4'-P energy: -20.556
bonds (distance) P-C4' energy: -13.568
flat angles C4'-P-C4' energy: -28.537
flat angles P-C4'-P energy: -23.264
tors. eta vs tors. theta energy: -44.981
Dist. restrs. and SS energy: 0.291 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 296
Temperature: 1.250000
Total energy: -506.742034 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.742034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.232642 (E_RNA)
where:
Base-Base interactions energy: -365.123
where: short stacking energy: -141.751
Base-Backbone interact. energy: -0.218
local terms energy: -141.891399
where:
bonds (distance) C4'-P energy: -28.739
bonds (distance) P-C4' energy: -22.327
flat angles C4'-P-C4' energy: -22.950
flat angles P-C4'-P energy: -22.561
tors. eta vs tors. theta energy: -45.315
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: 8
=====================================
Write number: 296
Temperature: 1.300000
Total energy: -436.788673 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -436.788673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -439.728709 (E_RNA)
where:
Base-Base interactions energy: -327.962
where: short stacking energy: -126.133
Base-Backbone interact. energy: -0.153
local terms energy: -111.613089
where:
bonds (distance) C4'-P energy: -16.862
bonds (distance) P-C4' energy: -21.268
flat angles C4'-P-C4' energy: -18.961
flat angles P-C4'-P energy: -18.891
tors. eta vs tors. theta energy: -35.631
Dist. restrs. and SS energy: 2.940 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 296
Temperature: 1.350000
Total energy: -350.668865 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -350.668865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -353.197788 (E_RNA)
where:
Base-Base interactions energy: -256.449
where: short stacking energy: -91.826
Base-Backbone interact. energy: -0.028
local terms energy: -96.721075
where:
bonds (distance) C4'-P energy: -15.355
bonds (distance) P-C4' energy: -18.670
flat angles C4'-P-C4' energy: -23.706
flat angles P-C4'-P energy: -13.134
tors. eta vs tors. theta energy: -25.855
Dist. restrs. and SS energy: 2.529 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 297
Temperature: 0.900000
Total energy: -560.636476 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.636476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.782383 (E_RNA)
where:
Base-Base interactions energy: -398.549
where: short stacking energy: -159.307
Base-Backbone interact. energy: -0.314
local terms energy: -161.919148
where:
bonds (distance) C4'-P energy: -27.290
bonds (distance) P-C4' energy: -29.724
flat angles C4'-P-C4' energy: -31.954
flat angles P-C4'-P energy: -24.508
tors. eta vs tors. theta energy: -48.442
Dist. restrs. and SS energy: 0.146 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 297
Temperature: 0.950000
Total energy: -558.854228 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.854228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.160669 (E_RNA)
where:
Base-Base interactions energy: -389.371
where: short stacking energy: -151.681
Base-Backbone interact. energy: -0.386
local terms energy: -170.504014
where:
bonds (distance) C4'-P energy: -32.772
bonds (distance) P-C4' energy: -32.595
flat angles C4'-P-C4' energy: -33.436
flat angles P-C4'-P energy: -21.174
tors. eta vs tors. theta energy: -50.527
Dist. restrs. and SS energy: 0.306 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.101 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 297
Temperature: 1.000000
Total energy: -541.422873 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.422873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.488872 (E_RNA)
where:
Base-Base interactions energy: -393.458
where: short stacking energy: -149.627
Base-Backbone interact. energy: -0.022
local terms energy: -148.008877
where:
bonds (distance) C4'-P energy: -23.164
bonds (distance) P-C4' energy: -25.586
flat angles C4'-P-C4' energy: -31.461
flat angles P-C4'-P energy: -20.367
tors. eta vs tors. theta energy: -47.430
Dist. restrs. and SS energy: 0.066 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 297
Temperature: 1.050000
Total energy: -550.233176 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.233176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.840413 (E_RNA)
where:
Base-Base interactions energy: -392.206
where: short stacking energy: -157.175
Base-Backbone interact. energy: -0.133
local terms energy: -158.502028
where:
bonds (distance) C4'-P energy: -30.425
bonds (distance) P-C4' energy: -23.350
flat angles C4'-P-C4' energy: -29.866
flat angles P-C4'-P energy: -25.115
tors. eta vs tors. theta energy: -49.747
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: 297
Temperature: 1.100000
Total energy: -528.645601 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.645601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.894644 (E_RNA)
where:
Base-Base interactions energy: -379.950
where: short stacking energy: -146.455
Base-Backbone interact. energy: -0.003
local terms energy: -148.941258
where:
bonds (distance) C4'-P energy: -28.421
bonds (distance) P-C4' energy: -25.132
flat angles C4'-P-C4' energy: -33.145
flat angles P-C4'-P energy: -16.004
tors. eta vs tors. theta energy: -46.239
Dist. restrs. and SS energy: 0.249 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 297
Temperature: 1.150000
Total energy: -521.892553 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.892553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.199497 (E_RNA)
where:
Base-Base interactions energy: -372.333
where: short stacking energy: -139.052
Base-Backbone interact. energy: -0.278
local terms energy: -149.588559
where:
bonds (distance) C4'-P energy: -23.058
bonds (distance) P-C4' energy: -28.176
flat angles C4'-P-C4' energy: -28.434
flat angles P-C4'-P energy: -23.802
tors. eta vs tors. theta energy: -46.119
Dist. restrs. and SS energy: 0.307 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 297
Temperature: 1.200000
Total energy: -521.703983 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.703983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.190006 (E_RNA)
where:
Base-Base interactions energy: -376.675
where: short stacking energy: -147.027
Base-Backbone interact. energy: -0.042
local terms energy: -145.473443
where:
bonds (distance) C4'-P energy: -23.703
bonds (distance) P-C4' energy: -19.909
flat angles C4'-P-C4' energy: -28.248
flat angles P-C4'-P energy: -25.855
tors. eta vs tors. theta energy: -47.759
Dist. restrs. and SS energy: 0.486 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 297
Temperature: 1.250000
Total energy: -506.503618 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.503618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.052715 (E_RNA)
where:
Base-Base interactions energy: -367.099
where: short stacking energy: -136.676
Base-Backbone interact. energy: -0.823
local terms energy: -139.130406
where:
bonds (distance) C4'-P energy: -26.177
bonds (distance) P-C4' energy: -25.584
flat angles C4'-P-C4' energy: -24.924
flat angles P-C4'-P energy: -21.950
tors. eta vs tors. theta energy: -40.495
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: 297
Temperature: 1.300000
Total energy: -414.050433 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -414.050433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -418.909621 (E_RNA)
where:
Base-Base interactions energy: -300.597
where: short stacking energy: -113.368
Base-Backbone interact. energy: -0.217
local terms energy: -118.096225
where:
bonds (distance) C4'-P energy: -21.196
bonds (distance) P-C4' energy: -17.347
flat angles C4'-P-C4' energy: -34.673
flat angles P-C4'-P energy: -12.671
tors. eta vs tors. theta energy: -32.209
Dist. restrs. and SS energy: 4.859 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 297
Temperature: 1.350000
Total energy: -410.069057 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -410.069057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -412.835658 (E_RNA)
where:
Base-Base interactions energy: -307.338
where: short stacking energy: -107.798
Base-Backbone interact. energy: 3.475
local terms energy: -108.972664
where:
bonds (distance) C4'-P energy: -18.792
bonds (distance) P-C4' energy: -25.103
flat angles C4'-P-C4' energy: -21.178
flat angles P-C4'-P energy: -13.555
tors. eta vs tors. theta energy: -30.345
Dist. restrs. and SS energy: 2.767 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 298
Temperature: 0.900000
Total energy: -571.394835 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -571.394835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -571.556408 (E_RNA)
where:
Base-Base interactions energy: -401.661
where: short stacking energy: -160.590
Base-Backbone interact. energy: -0.000
local terms energy: -169.999593
where:
bonds (distance) C4'-P energy: -28.330
bonds (distance) P-C4' energy: -31.318
flat angles C4'-P-C4' energy: -32.149
flat angles P-C4'-P energy: -26.135
tors. eta vs tors. theta energy: -52.068
Dist. restrs. and SS energy: 0.162 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.105 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 298
Temperature: 0.950000
Total energy: -558.193625 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.193625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.386634 (E_RNA)
where:
Base-Base interactions energy: -394.499
where: short stacking energy: -155.032
Base-Backbone interact. energy: -0.001
local terms energy: -164.059036
where:
bonds (distance) C4'-P energy: -32.158
bonds (distance) P-C4' energy: -26.695
flat angles C4'-P-C4' energy: -32.437
flat angles P-C4'-P energy: -25.881
tors. eta vs tors. theta energy: -46.889
Dist. restrs. and SS energy: 0.193 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.172 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 298
Temperature: 1.000000
Total energy: -545.256065 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.256065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.373257 (E_RNA)
where:
Base-Base interactions energy: -394.846
where: short stacking energy: -155.920
Base-Backbone interact. energy: -0.019
local terms energy: -150.507669
where:
bonds (distance) C4'-P energy: -20.557
bonds (distance) P-C4' energy: -27.332
flat angles C4'-P-C4' energy: -29.393
flat angles P-C4'-P energy: -24.357
tors. eta vs tors. theta energy: -48.870
Dist. restrs. and SS energy: 0.117 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 298
Temperature: 1.050000
Total energy: -540.673202 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.673202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.905239 (E_RNA)
where:
Base-Base interactions energy: -386.350
where: short stacking energy: -153.753
Base-Backbone interact. energy: -0.002
local terms energy: -154.553233
where:
bonds (distance) C4'-P energy: -26.173
bonds (distance) P-C4' energy: -23.305
flat angles C4'-P-C4' energy: -32.681
flat angles P-C4'-P energy: -26.317
tors. eta vs tors. theta energy: -46.076
Dist. restrs. and SS energy: 0.232 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 298
Temperature: 1.100000
Total energy: -533.393198 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.393198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.419151 (E_RNA)
where:
Base-Base interactions energy: -383.341
where: short stacking energy: -146.349
Base-Backbone interact. energy: -0.012
local terms energy: -150.065457
where:
bonds (distance) C4'-P energy: -23.258
bonds (distance) P-C4' energy: -25.225
flat angles C4'-P-C4' energy: -31.537
flat angles P-C4'-P energy: -23.748
tors. eta vs tors. theta energy: -46.297
Dist. restrs. and SS energy: 0.026 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 298
Temperature: 1.150000
Total energy: -529.731587 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.731587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.955064 (E_RNA)
where:
Base-Base interactions energy: -379.536
where: short stacking energy: -150.328
Base-Backbone interact. energy: -0.004
local terms energy: -150.415170
where:
bonds (distance) C4'-P energy: -25.996
bonds (distance) P-C4' energy: -24.408
flat angles C4'-P-C4' energy: -31.190
flat angles P-C4'-P energy: -23.715
tors. eta vs tors. theta energy: -45.106
Dist. restrs. and SS energy: 0.223 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 298
Temperature: 1.200000
Total energy: -520.381182 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.381182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.811485 (E_RNA)
where:
Base-Base interactions energy: -376.432
where: short stacking energy: -142.252
Base-Backbone interact. energy: -0.044
local terms energy: -144.335145
where:
bonds (distance) C4'-P energy: -20.738
bonds (distance) P-C4' energy: -18.563
flat angles C4'-P-C4' energy: -31.430
flat angles P-C4'-P energy: -25.942
tors. eta vs tors. theta energy: -47.664
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: 8, replica: 1
=====================================
Write number: 298
Temperature: 1.250000
Total energy: -521.199282 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.199282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.893354 (E_RNA)
where:
Base-Base interactions energy: -369.190
where: short stacking energy: -155.303
Base-Backbone interact. energy: -0.002
local terms energy: -152.701344
where:
bonds (distance) C4'-P energy: -24.975
bonds (distance) P-C4' energy: -26.342
flat angles C4'-P-C4' energy: -31.289
flat angles P-C4'-P energy: -21.619
tors. eta vs tors. theta energy: -48.477
Dist. restrs. and SS energy: 0.694 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 298
Temperature: 1.300000
Total energy: -427.228466 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -427.228466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -428.147571 (E_RNA)
where:
Base-Base interactions energy: -323.707
where: short stacking energy: -122.045
Base-Backbone interact. energy: 2.540
local terms energy: -106.980982
where:
bonds (distance) C4'-P energy: -18.677
bonds (distance) P-C4' energy: -17.018
flat angles C4'-P-C4' energy: -24.037
flat angles P-C4'-P energy: -10.418
tors. eta vs tors. theta energy: -36.830
Dist. restrs. and SS energy: 0.919 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 298
Temperature: 1.350000
Total energy: -385.122283 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -385.122283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -396.547820 (E_RNA)
where:
Base-Base interactions energy: -275.013
where: short stacking energy: -107.080
Base-Backbone interact. energy: 0.040
local terms energy: -121.574764
where:
bonds (distance) C4'-P energy: -18.907
bonds (distance) P-C4' energy: -18.043
flat angles C4'-P-C4' energy: -30.588
flat angles P-C4'-P energy: -16.822
tors. eta vs tors. theta energy: -37.216
Dist. restrs. and SS energy: 11.426 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 299
Temperature: 0.900000
Total energy: -560.356412 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.356412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.595523 (E_RNA)
where:
Base-Base interactions energy: -396.617
where: short stacking energy: -157.671
Base-Backbone interact. energy: -0.045
local terms energy: -163.933295
where:
bonds (distance) C4'-P energy: -29.124
bonds (distance) P-C4' energy: -24.342
flat angles C4'-P-C4' energy: -34.018
flat angles P-C4'-P energy: -26.739
tors. eta vs tors. theta energy: -49.710
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: 299
Temperature: 0.950000
Total energy: -555.904821 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.904821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.994732 (E_RNA)
where:
Base-Base interactions energy: -395.181
where: short stacking energy: -155.655
Base-Backbone interact. energy: -0.001
local terms energy: -160.812390
where:
bonds (distance) C4'-P energy: -27.124
bonds (distance) P-C4' energy: -30.421
flat angles C4'-P-C4' energy: -31.838
flat angles P-C4'-P energy: -21.374
tors. eta vs tors. theta energy: -50.056
Dist. restrs. and SS energy: 0.090 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 299
Temperature: 1.000000
Total energy: -547.884395 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.884395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.018781 (E_RNA)
where:
Base-Base interactions energy: -385.069
where: short stacking energy: -153.688
Base-Backbone interact. energy: -0.403
local terms energy: -162.546447
where:
bonds (distance) C4'-P energy: -25.250
bonds (distance) P-C4' energy: -32.167
flat angles C4'-P-C4' energy: -34.712
flat angles P-C4'-P energy: -24.400
tors. eta vs tors. theta energy: -46.017
Dist. restrs. and SS energy: 0.134 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 299
Temperature: 1.050000
Total energy: -550.122410 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.122410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.322596 (E_RNA)
where:
Base-Base interactions energy: -387.916
where: short stacking energy: -153.353
Base-Backbone interact. energy: -0.155
local terms energy: -162.251120
where:
bonds (distance) C4'-P energy: -27.088
bonds (distance) P-C4' energy: -28.432
flat angles C4'-P-C4' energy: -34.508
flat angles P-C4'-P energy: -25.238
tors. eta vs tors. theta energy: -46.985
Dist. restrs. and SS energy: 0.200 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 299
Temperature: 1.100000
Total energy: -535.695982 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.695982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.497486 (E_RNA)
where:
Base-Base interactions energy: -387.102
where: short stacking energy: -156.796
Base-Backbone interact. energy: -0.003
local terms energy: -149.392258
where:
bonds (distance) C4'-P energy: -28.270
bonds (distance) P-C4' energy: -28.912
flat angles C4'-P-C4' energy: -23.383
flat angles P-C4'-P energy: -18.380
tors. eta vs tors. theta energy: -50.447
Dist. restrs. and SS energy: 0.802 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 299
Temperature: 1.150000
Total energy: -511.470544 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.470544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.956871 (E_RNA)
where:
Base-Base interactions energy: -354.599
where: short stacking energy: -136.549
Base-Backbone interact. energy: -0.001
local terms energy: -157.606115
where:
bonds (distance) C4'-P energy: -25.195
bonds (distance) P-C4' energy: -30.671
flat angles C4'-P-C4' energy: -32.638
flat angles P-C4'-P energy: -23.851
tors. eta vs tors. theta energy: -45.251
Dist. restrs. and SS energy: 0.486 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.249 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 299
Temperature: 1.200000
Total energy: -520.599095 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.599095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.869024 (E_RNA)
where:
Base-Base interactions energy: -376.489
where: short stacking energy: -141.791
Base-Backbone interact. energy: 0.506
local terms energy: -144.885827
where:
bonds (distance) C4'-P energy: -20.471
bonds (distance) P-C4' energy: -24.706
flat angles C4'-P-C4' energy: -31.317
flat angles P-C4'-P energy: -18.644
tors. eta vs tors. theta energy: -49.749
Dist. restrs. and SS energy: 0.270 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 299
Temperature: 1.250000
Total energy: -521.273070 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.273070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.636894 (E_RNA)
where:
Base-Base interactions energy: -382.971
where: short stacking energy: -147.358
Base-Backbone interact. energy: -0.021
local terms energy: -139.387789
where:
bonds (distance) C4'-P energy: -16.615
bonds (distance) P-C4' energy: -26.274
flat angles C4'-P-C4' energy: -31.243
flat angles P-C4'-P energy: -21.462
tors. eta vs tors. theta energy: -43.795
Dist. restrs. and SS energy: 0.364 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.743 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 299
Temperature: 1.300000
Total energy: -437.227096 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -437.227096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -438.540093 (E_RNA)
where:
Base-Base interactions energy: -323.001
where: short stacking energy: -116.119
Base-Backbone interact. energy: -0.150
local terms energy: -115.388832
where:
bonds (distance) C4'-P energy: -19.272
bonds (distance) P-C4' energy: -19.889
flat angles C4'-P-C4' energy: -30.146
flat angles P-C4'-P energy: -14.477
tors. eta vs tors. theta energy: -31.605
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: 10, replica: 8
=====================================
Write number: 299
Temperature: 1.350000
Total energy: -418.765532 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -418.765532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -425.805758 (E_RNA)
where:
Base-Base interactions energy: -288.525
where: short stacking energy: -116.289
Base-Backbone interact. energy: -0.811
local terms energy: -136.469571
where:
bonds (distance) C4'-P energy: -26.946
bonds (distance) P-C4' energy: -24.526
flat angles C4'-P-C4' energy: -30.561
flat angles P-C4'-P energy: -21.140
tors. eta vs tors. theta energy: -33.297
Dist. restrs. and SS energy: 7.040 (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: 3
=====================================
Write number: 300
Temperature: 0.900000
Total energy: -560.397219 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.397219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.502276 (E_RNA)
where:
Base-Base interactions energy: -404.172
where: short stacking energy: -162.548
Base-Backbone interact. energy: -0.005
local terms energy: -156.324683
where:
bonds (distance) C4'-P energy: -24.736
bonds (distance) P-C4' energy: -32.288
flat angles C4'-P-C4' energy: -30.057
flat angles P-C4'-P energy: -22.394
tors. eta vs tors. theta energy: -46.849
Dist. restrs. and SS energy: 0.105 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 300
Temperature: 0.950000
Total energy: -552.982583 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.982583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.332368 (E_RNA)
where:
Base-Base interactions energy: -393.250
where: short stacking energy: -158.398
Base-Backbone interact. energy: -0.127
local terms energy: -159.955378
where:
bonds (distance) C4'-P energy: -26.567
bonds (distance) P-C4' energy: -29.526
flat angles C4'-P-C4' energy: -32.399
flat angles P-C4'-P energy: -21.385
tors. eta vs tors. theta energy: -50.079
Dist. restrs. and SS energy: 0.350 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 300
Temperature: 1.000000
Total energy: -546.804608 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.804608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.166535 (E_RNA)
where:
Base-Base interactions energy: -384.746
where: short stacking energy: -155.403
Base-Backbone interact. energy: -0.219
local terms energy: -162.520278
where:
bonds (distance) C4'-P energy: -30.932
bonds (distance) P-C4' energy: -29.934
flat angles C4'-P-C4' energy: -29.065
flat angles P-C4'-P energy: -23.206
tors. eta vs tors. theta energy: -49.382
Dist. restrs. and SS energy: 0.362 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.318 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 300
Temperature: 1.050000
Total energy: -543.615423 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.615423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.701938 (E_RNA)
where:
Base-Base interactions energy: -381.183
where: short stacking energy: -144.602
Base-Backbone interact. energy: -0.082
local terms energy: -162.437095
where:
bonds (distance) C4'-P energy: -28.551
bonds (distance) P-C4' energy: -28.223
flat angles C4'-P-C4' energy: -33.798
flat angles P-C4'-P energy: -24.153
tors. eta vs tors. theta energy: -47.712
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: 4
=====================================
Write number: 300
Temperature: 1.100000
Total energy: -528.000370 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.000370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.087026 (E_RNA)
where:
Base-Base interactions energy: -378.491
where: short stacking energy: -147.596
Base-Backbone interact. energy: -0.028
local terms energy: -149.568288
where:
bonds (distance) C4'-P energy: -29.060
bonds (distance) P-C4' energy: -28.809
flat angles C4'-P-C4' energy: -26.158
flat angles P-C4'-P energy: -21.215
tors. eta vs tors. theta energy: -44.327
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: 6, replica: 6
=====================================
Write number: 300
Temperature: 1.150000
Total energy: -520.016333 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.016333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.225536 (E_RNA)
where:
Base-Base interactions energy: -377.976
where: short stacking energy: -140.777
Base-Backbone interact. energy: -0.582
local terms energy: -141.667196
where:
bonds (distance) C4'-P energy: -26.395
bonds (distance) P-C4' energy: -18.857
flat angles C4'-P-C4' energy: -30.764
flat angles P-C4'-P energy: -20.781
tors. eta vs tors. theta energy: -44.870
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: 9
=====================================
Write number: 300
Temperature: 1.200000
Total energy: -520.844570 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.844570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.382682 (E_RNA)
where:
Base-Base interactions energy: -368.856
where: short stacking energy: -147.978
Base-Backbone interact. energy: -0.133
local terms energy: -152.393867
where:
bonds (distance) C4'-P energy: -29.858
bonds (distance) P-C4' energy: -24.501
flat angles C4'-P-C4' energy: -28.866
flat angles P-C4'-P energy: -20.433
tors. eta vs tors. theta energy: -48.736
Dist. restrs. and SS energy: 0.538 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 300
Temperature: 1.250000
Total energy: -512.909455 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.909455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.414018 (E_RNA)
where:
Base-Base interactions energy: -367.780
where: short stacking energy: -146.732
Base-Backbone interact. energy: -0.018
local terms energy: -145.615633
where:
bonds (distance) C4'-P energy: -20.457
bonds (distance) P-C4' energy: -29.054
flat angles C4'-P-C4' energy: -27.242
flat angles P-C4'-P energy: -23.387
tors. eta vs tors. theta energy: -45.475
Dist. restrs. and SS energy: 0.505 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 300
Temperature: 1.300000
Total energy: -426.737740 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -426.737740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -434.141355 (E_RNA)
where:
Base-Base interactions energy: -311.429
where: short stacking energy: -116.047
Base-Backbone interact. energy: -0.022
local terms energy: -122.690111
where:
bonds (distance) C4'-P energy: -20.162
bonds (distance) P-C4' energy: -27.055
flat angles C4'-P-C4' energy: -26.572
flat angles P-C4'-P energy: -15.613
tors. eta vs tors. theta energy: -33.288
Dist. restrs. and SS energy: 7.404 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 300
Temperature: 1.350000
Total energy: -460.219467 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -460.219467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -460.756859 (E_RNA)
where:
Base-Base interactions energy: -343.123
where: short stacking energy: -127.501
Base-Backbone interact. energy: 1.154
local terms energy: -118.788088
where:
bonds (distance) C4'-P energy: -14.358
bonds (distance) P-C4' energy: -24.197
flat angles C4'-P-C4' energy: -23.994
flat angles P-C4'-P energy: -17.870
tors. eta vs tors. theta energy: -38.368
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: 3
=====================================
Write number: 301
Temperature: 0.900000
Total energy: -559.721951 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.721951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.980772 (E_RNA)
where:
Base-Base interactions energy: -395.064
where: short stacking energy: -155.895
Base-Backbone interact. energy: -0.000
local terms energy: -164.916657
where:
bonds (distance) C4'-P energy: -18.547
bonds (distance) P-C4' energy: -32.764
flat angles C4'-P-C4' energy: -34.601
flat angles P-C4'-P energy: -27.789
tors. eta vs tors. theta energy: -51.216
Dist. restrs. and SS energy: 0.259 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 301
Temperature: 0.950000
Total energy: -552.221969 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.221969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.410019 (E_RNA)
where:
Base-Base interactions energy: -392.141
where: short stacking energy: -156.467
Base-Backbone interact. energy: -0.017
local terms energy: -160.251686
where:
bonds (distance) C4'-P energy: -27.668
bonds (distance) P-C4' energy: -32.409
flat angles C4'-P-C4' energy: -31.812
flat angles P-C4'-P energy: -20.891
tors. eta vs tors. theta energy: -47.472
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: 7
=====================================
Write number: 301
Temperature: 1.000000
Total energy: -551.901030 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.901030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.091254 (E_RNA)
where:
Base-Base interactions energy: -397.318
where: short stacking energy: -157.668
Base-Backbone interact. energy: -0.003
local terms energy: -154.770698
where:
bonds (distance) C4'-P energy: -23.868
bonds (distance) P-C4' energy: -29.137
flat angles C4'-P-C4' energy: -32.401
flat angles P-C4'-P energy: -20.912
tors. eta vs tors. theta energy: -48.452
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: 10
=====================================
Write number: 301
Temperature: 1.050000
Total energy: -536.166581 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.166581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.393517 (E_RNA)
where:
Base-Base interactions energy: -380.350
where: short stacking energy: -151.335
Base-Backbone interact. energy: -0.001
local terms energy: -156.043306
where:
bonds (distance) C4'-P energy: -23.574
bonds (distance) P-C4' energy: -28.902
flat angles C4'-P-C4' energy: -34.782
flat angles P-C4'-P energy: -20.777
tors. eta vs tors. theta energy: -48.008
Dist. restrs. and SS energy: 0.227 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 301
Temperature: 1.100000
Total energy: -537.937502 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.937502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.535762 (E_RNA)
where:
Base-Base interactions energy: -377.098
where: short stacking energy: -146.770
Base-Backbone interact. energy: -0.077
local terms energy: -161.360449
where:
bonds (distance) C4'-P energy: -28.836
bonds (distance) P-C4' energy: -27.764
flat angles C4'-P-C4' energy: -31.422
flat angles P-C4'-P energy: -26.047
tors. eta vs tors. theta energy: -47.290
Dist. restrs. and SS energy: 0.598 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 301
Temperature: 1.150000
Total energy: -534.426965 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.426965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.895085 (E_RNA)
where:
Base-Base interactions energy: -393.283
where: short stacking energy: -157.914
Base-Backbone interact. energy: -0.042
local terms energy: -145.870580
where:
bonds (distance) C4'-P energy: -16.675
bonds (distance) P-C4' energy: -26.526
flat angles C4'-P-C4' energy: -31.198
flat angles P-C4'-P energy: -21.225
tors. eta vs tors. theta energy: -50.247
Dist. restrs. and SS energy: 0.468 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 4.301 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 301
Temperature: 1.200000
Total energy: -513.302557 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.302557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.475739 (E_RNA)
where:
Base-Base interactions energy: -371.793
where: short stacking energy: -140.595
Base-Backbone interact. energy: -0.158
local terms energy: -142.169259
where:
bonds (distance) C4'-P energy: -20.440
bonds (distance) P-C4' energy: -27.260
flat angles C4'-P-C4' energy: -29.019
flat angles P-C4'-P energy: -21.151
tors. eta vs tors. theta energy: -44.299
Dist. restrs. and SS energy: 0.173 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.645 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 301
Temperature: 1.250000
Total energy: -504.676967 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.676967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.060817 (E_RNA)
where:
Base-Base interactions energy: -362.286
where: short stacking energy: -142.851
Base-Backbone interact. energy: -0.011
local terms energy: -142.764086
where:
bonds (distance) C4'-P energy: -26.588
bonds (distance) P-C4' energy: -26.098
flat angles C4'-P-C4' energy: -26.162
flat angles P-C4'-P energy: -17.763
tors. eta vs tors. theta energy: -46.154
Dist. restrs. and SS energy: 0.384 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 301
Temperature: 1.300000
Total energy: -434.086608 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -434.086608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -438.130501 (E_RNA)
where:
Base-Base interactions energy: -308.101
where: short stacking energy: -117.653
Base-Backbone interact. energy: -0.006
local terms energy: -130.023216
where:
bonds (distance) C4'-P energy: -21.786
bonds (distance) P-C4' energy: -29.412
flat angles C4'-P-C4' energy: -25.732
flat angles P-C4'-P energy: -16.187
tors. eta vs tors. theta energy: -36.907
Dist. restrs. and SS energy: 4.044 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 301
Temperature: 1.350000
Total energy: -438.321228 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -438.321228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -439.587390 (E_RNA)
where:
Base-Base interactions energy: -327.892
where: short stacking energy: -126.119
Base-Backbone interact. energy: -0.313
local terms energy: -111.382174
where:
bonds (distance) C4'-P energy: -21.764
bonds (distance) P-C4' energy: -10.599
flat angles C4'-P-C4' energy: -29.207
flat angles P-C4'-P energy: -14.333
tors. eta vs tors. theta energy: -35.480
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: 1, replica: 3
=====================================
Write number: 302
Temperature: 0.900000
Total energy: -567.841547 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -567.841547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -568.406264 (E_RNA)
where:
Base-Base interactions energy: -396.193
where: short stacking energy: -156.936
Base-Backbone interact. energy: -0.042
local terms energy: -172.171301
where:
bonds (distance) C4'-P energy: -27.296
bonds (distance) P-C4' energy: -33.341
flat angles C4'-P-C4' energy: -32.536
flat angles P-C4'-P energy: -27.856
tors. eta vs tors. theta energy: -51.143
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: 302
Temperature: 0.950000
Total energy: -554.760139 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.760139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.899494 (E_RNA)
where:
Base-Base interactions energy: -394.895
where: short stacking energy: -157.541
Base-Backbone interact. energy: -0.005
local terms energy: -160.000013
where:
bonds (distance) C4'-P energy: -28.333
bonds (distance) P-C4' energy: -27.207
flat angles C4'-P-C4' energy: -31.512
flat angles P-C4'-P energy: -25.116
tors. eta vs tors. theta energy: -47.833
Dist. restrs. and SS energy: 0.139 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 302
Temperature: 1.000000
Total energy: -545.968386 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.968386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.161791 (E_RNA)
where:
Base-Base interactions energy: -396.707
where: short stacking energy: -150.171
Base-Backbone interact. energy: -0.046
local terms energy: -149.408223
where:
bonds (distance) C4'-P energy: -25.743
bonds (distance) P-C4' energy: -24.246
flat angles C4'-P-C4' energy: -29.404
flat angles P-C4'-P energy: -23.855
tors. eta vs tors. theta energy: -46.159
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: 7
=====================================
Write number: 302
Temperature: 1.050000
Total energy: -542.200332 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.200332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.461587 (E_RNA)
where:
Base-Base interactions energy: -380.252
where: short stacking energy: -145.704
Base-Backbone interact. energy: -0.002
local terms energy: -162.207825
where:
bonds (distance) C4'-P energy: -28.254
bonds (distance) P-C4' energy: -28.693
flat angles C4'-P-C4' energy: -33.816
flat angles P-C4'-P energy: -24.335
tors. eta vs tors. theta energy: -47.110
Dist. restrs. and SS energy: 0.261 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 302
Temperature: 1.100000
Total energy: -536.085603 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.085603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.819922 (E_RNA)
where:
Base-Base interactions energy: -378.633
where: short stacking energy: -146.104
Base-Backbone interact. energy: -0.042
local terms energy: -158.514167
where:
bonds (distance) C4'-P energy: -32.536
bonds (distance) P-C4' energy: -31.570
flat angles C4'-P-C4' energy: -26.222
flat angles P-C4'-P energy: -19.406
tors. eta vs tors. theta energy: -48.779
Dist. restrs. and SS energy: 0.734 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.369 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 302
Temperature: 1.150000
Total energy: -512.431765 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.431765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.699193 (E_RNA)
where:
Base-Base interactions energy: -375.040
where: short stacking energy: -144.948
Base-Backbone interact. energy: -0.021
local terms energy: -137.637972
where:
bonds (distance) C4'-P energy: -17.316
bonds (distance) P-C4' energy: -28.588
flat angles C4'-P-C4' energy: -25.610
flat angles P-C4'-P energy: -20.659
tors. eta vs tors. theta energy: -45.466
Dist. restrs. and SS energy: 0.267 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 302
Temperature: 1.200000
Total energy: -506.867079 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.867079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.070151 (E_RNA)
where:
Base-Base interactions energy: -358.751
where: short stacking energy: -134.335
Base-Backbone interact. energy: -0.001
local terms energy: -149.069936
where:
bonds (distance) C4'-P energy: -23.845
bonds (distance) P-C4' energy: -26.787
flat angles C4'-P-C4' energy: -31.245
flat angles P-C4'-P energy: -20.297
tors. eta vs tors. theta energy: -46.897
Dist. restrs. and SS energy: 0.203 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.751 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 302
Temperature: 1.250000
Total energy: -505.941847 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.941847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.440328 (E_RNA)
where:
Base-Base interactions energy: -365.670
where: short stacking energy: -141.501
Base-Backbone interact. energy: -0.208
local terms energy: -140.562888
where:
bonds (distance) C4'-P energy: -22.436
bonds (distance) P-C4' energy: -25.948
flat angles C4'-P-C4' energy: -30.442
flat angles P-C4'-P energy: -20.435
tors. eta vs tors. theta energy: -41.302
Dist. restrs. and SS energy: 0.498 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 302
Temperature: 1.300000
Total energy: -472.056288 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -472.056288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -472.845746 (E_RNA)
where:
Base-Base interactions energy: -333.784
where: short stacking energy: -127.879
Base-Backbone interact. energy: -0.064
local terms energy: -138.997270
where:
bonds (distance) C4'-P energy: -24.988
bonds (distance) P-C4' energy: -26.950
flat angles C4'-P-C4' energy: -28.781
flat angles P-C4'-P energy: -20.733
tors. eta vs tors. theta energy: -37.546
Dist. restrs. and SS energy: 0.789 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 302
Temperature: 1.350000
Total energy: -404.378148 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -404.378148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -413.102182 (E_RNA)
where:
Base-Base interactions energy: -296.922
where: short stacking energy: -109.034
Base-Backbone interact. energy: -0.091
local terms energy: -116.089286
where:
bonds (distance) C4'-P energy: -23.231
bonds (distance) P-C4' energy: -18.176
flat angles C4'-P-C4' energy: -22.312
flat angles P-C4'-P energy: -16.954
tors. eta vs tors. theta energy: -35.416
Dist. restrs. and SS energy: 8.724 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 303
Temperature: 0.900000
Total energy: -557.023309 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.023309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.231458 (E_RNA)
where:
Base-Base interactions energy: -397.725
where: short stacking energy: -160.539
Base-Backbone interact. energy: -0.001
local terms energy: -159.505351
where:
bonds (distance) C4'-P energy: -22.539
bonds (distance) P-C4' energy: -30.248
flat angles C4'-P-C4' energy: -31.580
flat angles P-C4'-P energy: -25.498
tors. eta vs tors. theta energy: -49.640
Dist. restrs. and SS energy: 0.208 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 303
Temperature: 0.950000
Total energy: -547.826537 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.826537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.917177 (E_RNA)
where:
Base-Base interactions energy: -392.169
where: short stacking energy: -161.132
Base-Backbone interact. energy: -0.005
local terms energy: -155.743214
where:
bonds (distance) C4'-P energy: -24.902
bonds (distance) P-C4' energy: -29.425
flat angles C4'-P-C4' energy: -29.718
flat angles P-C4'-P energy: -22.556
tors. eta vs tors. theta energy: -49.143
Dist. restrs. and SS energy: 0.091 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 303
Temperature: 1.000000
Total energy: -540.834183 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.834183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.111511 (E_RNA)
where:
Base-Base interactions energy: -386.588
where: short stacking energy: -147.226
Base-Backbone interact. energy: -0.001
local terms energy: -154.521819
where:
bonds (distance) C4'-P energy: -27.164
bonds (distance) P-C4' energy: -29.134
flat angles C4'-P-C4' energy: -31.234
flat angles P-C4'-P energy: -22.641
tors. eta vs tors. theta energy: -44.349
Dist. restrs. and SS energy: 0.277 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 303
Temperature: 1.050000
Total energy: -541.672682 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.672682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.025041 (E_RNA)
where:
Base-Base interactions energy: -380.744
where: short stacking energy: -153.489
Base-Backbone interact. energy: -0.128
local terms energy: -161.152385
where:
bonds (distance) C4'-P energy: -28.085
bonds (distance) P-C4' energy: -28.897
flat angles C4'-P-C4' energy: -35.303
flat angles P-C4'-P energy: -20.925
tors. eta vs tors. theta energy: -47.943
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: 9
=====================================
Write number: 303
Temperature: 1.100000
Total energy: -530.601158 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.601158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.299694 (E_RNA)
where:
Base-Base interactions energy: -379.141
where: short stacking energy: -146.553
Base-Backbone interact. energy: -0.451
local terms energy: -153.343665
where:
bonds (distance) C4'-P energy: -22.421
bonds (distance) P-C4' energy: -28.226
flat angles C4'-P-C4' energy: -30.397
flat angles P-C4'-P energy: -23.587
tors. eta vs tors. theta energy: -48.713
Dist. restrs. and SS energy: 0.699 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.637 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 303
Temperature: 1.150000
Total energy: -514.911186 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.911186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.142447 (E_RNA)
where:
Base-Base interactions energy: -379.189
where: short stacking energy: -148.352
Base-Backbone interact. energy: -0.020
local terms energy: -136.098669
where:
bonds (distance) C4'-P energy: -21.205
bonds (distance) P-C4' energy: -21.730
flat angles C4'-P-C4' energy: -29.005
flat angles P-C4'-P energy: -19.617
tors. eta vs tors. theta energy: -44.542
Dist. restrs. and SS energy: 0.231 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.165 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 303
Temperature: 1.200000
Total energy: -524.405958 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.405958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.776188 (E_RNA)
where:
Base-Base interactions energy: -371.691
where: short stacking energy: -140.896
Base-Backbone interact. energy: -0.001
local terms energy: -153.084840
where:
bonds (distance) C4'-P energy: -30.208
bonds (distance) P-C4' energy: -25.780
flat angles C4'-P-C4' energy: -30.866
flat angles P-C4'-P energy: -24.286
tors. eta vs tors. theta energy: -41.945
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: 6
=====================================
Write number: 303
Temperature: 1.250000
Total energy: -508.619657 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.619657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.861478 (E_RNA)
where:
Base-Base interactions energy: -374.328
where: short stacking energy: -147.739
Base-Backbone interact. energy: -0.065
local terms energy: -136.198321
where:
bonds (distance) C4'-P energy: -22.058
bonds (distance) P-C4' energy: -17.170
flat angles C4'-P-C4' energy: -29.816
flat angles P-C4'-P energy: -24.437
tors. eta vs tors. theta energy: -42.719
Dist. restrs. and SS energy: 0.242 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.730 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 303
Temperature: 1.300000
Total energy: -460.754277 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -460.754277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -461.970813 (E_RNA)
where:
Base-Base interactions energy: -337.065
where: short stacking energy: -127.050
Base-Backbone interact. energy: -0.067
local terms energy: -124.839259
where:
bonds (distance) C4'-P energy: -23.958
bonds (distance) P-C4' energy: -24.913
flat angles C4'-P-C4' energy: -25.031
flat angles P-C4'-P energy: -14.616
tors. eta vs tors. theta energy: -36.320
Dist. restrs. and SS energy: 1.217 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 303
Temperature: 1.350000
Total energy: -404.135649 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -404.135649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -406.375102 (E_RNA)
where:
Base-Base interactions energy: -296.011
where: short stacking energy: -103.579
Base-Backbone interact. energy: -0.163
local terms energy: -110.200936
where:
bonds (distance) C4'-P energy: -22.287
bonds (distance) P-C4' energy: -18.520
flat angles C4'-P-C4' energy: -26.795
flat angles P-C4'-P energy: -12.440
tors. eta vs tors. theta energy: -30.159
Dist. restrs. and SS energy: 2.239 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 304
Temperature: 0.900000
Total energy: -553.044376 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.044376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.260498 (E_RNA)
where:
Base-Base interactions energy: -395.013
where: short stacking energy: -158.067
Base-Backbone interact. energy: -0.009
local terms energy: -158.238364
where:
bonds (distance) C4'-P energy: -26.597
bonds (distance) P-C4' energy: -28.252
flat angles C4'-P-C4' energy: -33.552
flat angles P-C4'-P energy: -20.468
tors. eta vs tors. theta energy: -49.370
Dist. restrs. and SS energy: 0.216 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 304
Temperature: 0.950000
Total energy: -552.758754 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.758754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.188604 (E_RNA)
where:
Base-Base interactions energy: -395.086
where: short stacking energy: -159.710
Base-Backbone interact. energy: -0.077
local terms energy: -158.025788
where:
bonds (distance) C4'-P energy: -24.871
bonds (distance) P-C4' energy: -28.829
flat angles C4'-P-C4' energy: -31.562
flat angles P-C4'-P energy: -25.359
tors. eta vs tors. theta energy: -47.405
Dist. restrs. and SS energy: 0.430 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 304
Temperature: 1.000000
Total energy: -554.678375 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.678375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.854873 (E_RNA)
where:
Base-Base interactions energy: -397.367
where: short stacking energy: -153.829
Base-Backbone interact. energy: -0.041
local terms energy: -157.446511
where:
bonds (distance) C4'-P energy: -29.800
bonds (distance) P-C4' energy: -30.180
flat angles C4'-P-C4' energy: -28.279
flat angles P-C4'-P energy: -21.271
tors. eta vs tors. theta energy: -47.916
Dist. restrs. and SS energy: 0.176 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 304
Temperature: 1.050000
Total energy: -531.156820 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.156820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.469401 (E_RNA)
where:
Base-Base interactions energy: -378.210
where: short stacking energy: -143.953
Base-Backbone interact. energy: -0.584
local terms energy: -152.675940
where:
bonds (distance) C4'-P energy: -25.772
bonds (distance) P-C4' energy: -30.363
flat angles C4'-P-C4' energy: -27.328
flat angles P-C4'-P energy: -23.377
tors. eta vs tors. theta energy: -45.836
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: 9
=====================================
Write number: 304
Temperature: 1.100000
Total energy: -548.650656 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.650656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.768480 (E_RNA)
where:
Base-Base interactions energy: -398.263
where: short stacking energy: -158.224
Base-Backbone interact. energy: -0.000
local terms energy: -150.504950
where:
bonds (distance) C4'-P energy: -25.456
bonds (distance) P-C4' energy: -16.128
flat angles C4'-P-C4' energy: -32.400
flat angles P-C4'-P energy: -27.512
tors. eta vs tors. theta energy: -49.009
Dist. restrs. and SS energy: 0.118 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 304
Temperature: 1.150000
Total energy: -524.376183 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.376183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.624864 (E_RNA)
where:
Base-Base interactions energy: -383.480
where: short stacking energy: -149.494
Base-Backbone interact. energy: -0.006
local terms energy: -141.139119
where:
bonds (distance) C4'-P energy: -19.900
bonds (distance) P-C4' energy: -22.398
flat angles C4'-P-C4' energy: -33.313
flat angles P-C4'-P energy: -18.366
tors. eta vs tors. theta energy: -47.161
Dist. restrs. and SS energy: 0.249 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 304
Temperature: 1.200000
Total energy: -515.665915 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.665915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.760435 (E_RNA)
where:
Base-Base interactions energy: -373.015
where: short stacking energy: -144.721
Base-Backbone interact. energy: -0.052
local terms energy: -142.693146
where:
bonds (distance) C4'-P energy: -24.951
bonds (distance) P-C4' energy: -22.180
flat angles C4'-P-C4' energy: -26.019
flat angles P-C4'-P energy: -24.366
tors. eta vs tors. theta energy: -45.177
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: 8, replica: 1
=====================================
Write number: 304
Temperature: 1.250000
Total energy: -521.520526 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.520526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.824603 (E_RNA)
where:
Base-Base interactions energy: -366.743
where: short stacking energy: -140.230
Base-Backbone interact. energy: 0.477
local terms energy: -155.558899
where:
bonds (distance) C4'-P energy: -22.562
bonds (distance) P-C4' energy: -30.161
flat angles C4'-P-C4' energy: -32.164
flat angles P-C4'-P energy: -25.305
tors. eta vs tors. theta energy: -45.368
Dist. restrs. and SS energy: 0.304 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 304
Temperature: 1.300000
Total energy: -465.565667 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -465.565667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -466.085607 (E_RNA)
where:
Base-Base interactions energy: -340.853
where: short stacking energy: -129.288
Base-Backbone interact. energy: 0.491
local terms energy: -125.723671
where:
bonds (distance) C4'-P energy: -25.737
bonds (distance) P-C4' energy: -18.078
flat angles C4'-P-C4' energy: -29.749
flat angles P-C4'-P energy: -14.691
tors. eta vs tors. theta energy: -37.468
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: 8
=====================================
Write number: 304
Temperature: 1.350000
Total energy: -411.316302 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -411.316302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -413.122548 (E_RNA)
where:
Base-Base interactions energy: -295.395
where: short stacking energy: -107.348
Base-Backbone interact. energy: -0.008
local terms energy: -117.719711
where:
bonds (distance) C4'-P energy: -26.114
bonds (distance) P-C4' energy: -24.128
flat angles C4'-P-C4' energy: -23.314
flat angles P-C4'-P energy: -10.954
tors. eta vs tors. theta energy: -33.209
Dist. restrs. and SS energy: 1.806 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 305
Temperature: 0.900000
Total energy: -558.863780 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.863780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.043751 (E_RNA)
where:
Base-Base interactions energy: -394.177
where: short stacking energy: -156.907
Base-Backbone interact. energy: -0.335
local terms energy: -164.531565
where:
bonds (distance) C4'-P energy: -29.148
bonds (distance) P-C4' energy: -29.867
flat angles C4'-P-C4' energy: -33.844
flat angles P-C4'-P energy: -23.916
tors. eta vs tors. theta energy: -47.757
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: 7
=====================================
Write number: 305
Temperature: 0.950000
Total energy: -556.221320 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.221320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.512388 (E_RNA)
where:
Base-Base interactions energy: -399.757
where: short stacking energy: -161.552
Base-Backbone interact. energy: -0.008
local terms energy: -156.746971
where:
bonds (distance) C4'-P energy: -28.747
bonds (distance) P-C4' energy: -27.394
flat angles C4'-P-C4' energy: -30.961
flat angles P-C4'-P energy: -22.531
tors. eta vs tors. theta energy: -47.114
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: 3
=====================================
Write number: 305
Temperature: 1.000000
Total energy: -543.112467 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.112467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.267318 (E_RNA)
where:
Base-Base interactions energy: -396.141
where: short stacking energy: -159.061
Base-Backbone interact. energy: -0.013
local terms energy: -147.112892
where:
bonds (distance) C4'-P energy: -18.539
bonds (distance) P-C4' energy: -25.003
flat angles C4'-P-C4' energy: -32.735
flat angles P-C4'-P energy: -20.997
tors. eta vs tors. theta energy: -49.839
Dist. restrs. and SS energy: 0.155 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 305
Temperature: 1.050000
Total energy: -543.392737 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.392737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.613655 (E_RNA)
where:
Base-Base interactions energy: -381.839
where: short stacking energy: -148.970
Base-Backbone interact. energy: -0.001
local terms energy: -161.773542
where:
bonds (distance) C4'-P energy: -31.152
bonds (distance) P-C4' energy: -33.514
flat angles C4'-P-C4' energy: -27.268
flat angles P-C4'-P energy: -20.829
tors. eta vs tors. theta energy: -49.010
Dist. restrs. and SS energy: 0.221 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 305
Temperature: 1.100000
Total energy: -526.614206 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.614206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.686069 (E_RNA)
where:
Base-Base interactions energy: -372.264
where: short stacking energy: -149.513
Base-Backbone interact. energy: -0.071
local terms energy: -155.351484
where:
bonds (distance) C4'-P energy: -26.591
bonds (distance) P-C4' energy: -25.889
flat angles C4'-P-C4' energy: -32.850
flat angles P-C4'-P energy: -21.579
tors. eta vs tors. theta energy: -48.443
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: 6, replica: 4
=====================================
Write number: 305
Temperature: 1.150000
Total energy: -529.027702 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.027702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.120578 (E_RNA)
where:
Base-Base interactions energy: -386.719
where: short stacking energy: -145.916
Base-Backbone interact. energy: -0.002
local terms energy: -142.399920
where:
bonds (distance) C4'-P energy: -23.327
bonds (distance) P-C4' energy: -21.085
flat angles C4'-P-C4' energy: -29.156
flat angles P-C4'-P energy: -23.956
tors. eta vs tors. theta energy: -44.876
Dist. restrs. and SS energy: 0.093 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 305
Temperature: 1.200000
Total energy: -520.339316 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.339316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.752656 (E_RNA)
where:
Base-Base interactions energy: -372.448
where: short stacking energy: -139.370
Base-Backbone interact. energy: -0.158
local terms energy: -148.160209
where:
bonds (distance) C4'-P energy: -25.617
bonds (distance) P-C4' energy: -23.389
flat angles C4'-P-C4' energy: -28.775
flat angles P-C4'-P energy: -24.449
tors. eta vs tors. theta energy: -45.930
Dist. restrs. and SS energy: 0.413 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.014 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 305
Temperature: 1.250000
Total energy: -504.687784 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.687784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.047717 (E_RNA)
where:
Base-Base interactions energy: -355.717
where: short stacking energy: -136.773
Base-Backbone interact. energy: -0.151
local terms energy: -149.179205
where:
bonds (distance) C4'-P energy: -24.958
bonds (distance) P-C4' energy: -27.910
flat angles C4'-P-C4' energy: -28.367
flat angles P-C4'-P energy: -20.954
tors. eta vs tors. theta energy: -46.989
Dist. restrs. and SS energy: 0.360 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 305
Temperature: 1.300000
Total energy: -475.384567 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -475.384567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -476.176081 (E_RNA)
where:
Base-Base interactions energy: -346.816
where: short stacking energy: -126.572
Base-Backbone interact. energy: -0.046
local terms energy: -129.314452
where:
bonds (distance) C4'-P energy: -18.292
bonds (distance) P-C4' energy: -28.794
flat angles C4'-P-C4' energy: -30.173
flat angles P-C4'-P energy: -16.547
tors. eta vs tors. theta energy: -35.508
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: 8
=====================================
Write number: 305
Temperature: 1.350000
Total energy: -400.411744 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -400.411744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -404.068841 (E_RNA)
where:
Base-Base interactions energy: -291.683
where: short stacking energy: -100.300
Base-Backbone interact. energy: -0.218
local terms energy: -112.167569
where:
bonds (distance) C4'-P energy: -22.658
bonds (distance) P-C4' energy: -20.791
flat angles C4'-P-C4' energy: -25.744
flat angles P-C4'-P energy: -12.877
tors. eta vs tors. theta energy: -30.097
Dist. restrs. and SS energy: 3.657 (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: 10
=====================================
Write number: 306
Temperature: 0.900000
Total energy: -562.575399 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.575399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.725082 (E_RNA)
where:
Base-Base interactions energy: -398.895
where: short stacking energy: -158.853
Base-Backbone interact. energy: -0.000
local terms energy: -163.829997
where:
bonds (distance) C4'-P energy: -26.446
bonds (distance) P-C4' energy: -27.131
flat angles C4'-P-C4' energy: -33.114
flat angles P-C4'-P energy: -27.210
tors. eta vs tors. theta energy: -49.929
Dist. restrs. and SS energy: 0.150 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 306
Temperature: 0.950000
Total energy: -556.890509 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.890509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.130841 (E_RNA)
where:
Base-Base interactions energy: -397.569
where: short stacking energy: -161.207
Base-Backbone interact. energy: -0.043
local terms energy: -159.518010
where:
bonds (distance) C4'-P energy: -24.294
bonds (distance) P-C4' energy: -30.084
flat angles C4'-P-C4' energy: -30.631
flat angles P-C4'-P energy: -25.118
tors. eta vs tors. theta energy: -49.391
Dist. restrs. and SS energy: 0.240 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 306
Temperature: 1.000000
Total energy: -548.249369 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.249369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.340459 (E_RNA)
where:
Base-Base interactions energy: -391.239
where: short stacking energy: -152.689
Base-Backbone interact. energy: -0.001
local terms energy: -157.101166
where:
bonds (distance) C4'-P energy: -23.659
bonds (distance) P-C4' energy: -25.993
flat angles C4'-P-C4' energy: -32.808
flat angles P-C4'-P energy: -27.020
tors. eta vs tors. theta energy: -47.621
Dist. restrs. and SS energy: 0.091 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 306
Temperature: 1.050000
Total energy: -551.713164 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.713164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.017849 (E_RNA)
where:
Base-Base interactions energy: -380.837
where: short stacking energy: -144.661
Base-Backbone interact. energy: -0.082
local terms energy: -171.098325
where:
bonds (distance) C4'-P energy: -32.772
bonds (distance) P-C4' energy: -29.472
flat angles C4'-P-C4' energy: -32.182
flat angles P-C4'-P energy: -28.787
tors. eta vs tors. theta energy: -47.885
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: 4
=====================================
Write number: 306
Temperature: 1.100000
Total energy: -525.493080 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.493080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.059789 (E_RNA)
where:
Base-Base interactions energy: -372.568
where: short stacking energy: -147.088
Base-Backbone interact. energy: -0.001
local terms energy: -153.491122
where:
bonds (distance) C4'-P energy: -25.046
bonds (distance) P-C4' energy: -31.214
flat angles C4'-P-C4' energy: -31.394
flat angles P-C4'-P energy: -19.531
tors. eta vs tors. theta energy: -46.306
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: 2
=====================================
Write number: 306
Temperature: 1.150000
Total energy: -518.963630 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.963630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.408030 (E_RNA)
where:
Base-Base interactions energy: -374.427
where: short stacking energy: -141.954
Base-Backbone interact. energy: -0.001
local terms energy: -144.980697
where:
bonds (distance) C4'-P energy: -23.960
bonds (distance) P-C4' energy: -24.452
flat angles C4'-P-C4' energy: -30.182
flat angles P-C4'-P energy: -19.325
tors. eta vs tors. theta energy: -47.062
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: 306
Temperature: 1.200000
Total energy: -521.769574 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.769574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.002083 (E_RNA)
where:
Base-Base interactions energy: -373.352
where: short stacking energy: -140.810
Base-Backbone interact. energy: -0.005
local terms energy: -148.645427
where:
bonds (distance) C4'-P energy: -22.355
bonds (distance) P-C4' energy: -25.613
flat angles C4'-P-C4' energy: -30.308
flat angles P-C4'-P energy: -26.520
tors. eta vs tors. theta energy: -43.850
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: 1
=====================================
Write number: 306
Temperature: 1.250000
Total energy: -504.407388 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.407388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.599498 (E_RNA)
where:
Base-Base interactions energy: -362.657
where: short stacking energy: -135.377
Base-Backbone interact. energy: -0.010
local terms energy: -142.759431
where:
bonds (distance) C4'-P energy: -27.129
bonds (distance) P-C4' energy: -23.112
flat angles C4'-P-C4' energy: -26.160
flat angles P-C4'-P energy: -24.608
tors. eta vs tors. theta energy: -41.750
Dist. restrs. and SS energy: 0.192 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.828 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 306
Temperature: 1.300000
Total energy: -480.397261 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -480.397261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -480.786958 (E_RNA)
where:
Base-Base interactions energy: -353.459
where: short stacking energy: -128.750
Base-Backbone interact. energy: 1.368
local terms energy: -128.695544
where:
bonds (distance) C4'-P energy: -21.650
bonds (distance) P-C4' energy: -20.865
flat angles C4'-P-C4' energy: -27.957
flat angles P-C4'-P energy: -16.856
tors. eta vs tors. theta energy: -41.368
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: 8
=====================================
Write number: 306
Temperature: 1.350000
Total energy: -408.369746 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -408.369746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -410.813045 (E_RNA)
where:
Base-Base interactions energy: -291.720
where: short stacking energy: -104.364
Base-Backbone interact. energy: -0.064
local terms energy: -119.029547
where:
bonds (distance) C4'-P energy: -21.864
bonds (distance) P-C4' energy: -23.387
flat angles C4'-P-C4' energy: -24.920
flat angles P-C4'-P energy: -14.222
tors. eta vs tors. theta energy: -34.637
Dist. restrs. and SS energy: 2.443 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 307
Temperature: 0.900000
Total energy: -565.240124 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.240124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.462773 (E_RNA)
where:
Base-Base interactions energy: -400.873
where: short stacking energy: -156.558
Base-Backbone interact. energy: -0.002
local terms energy: -164.587100
where:
bonds (distance) C4'-P energy: -28.307
bonds (distance) P-C4' energy: -29.056
flat angles C4'-P-C4' energy: -35.085
flat angles P-C4'-P energy: -22.614
tors. eta vs tors. theta energy: -49.525
Dist. restrs. and SS energy: 0.223 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 307
Temperature: 0.950000
Total energy: -550.952223 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.952223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.194932 (E_RNA)
where:
Base-Base interactions energy: -394.656
where: short stacking energy: -154.193
Base-Backbone interact. energy: -0.003
local terms energy: -156.536094
where:
bonds (distance) C4'-P energy: -24.864
bonds (distance) P-C4' energy: -27.414
flat angles C4'-P-C4' energy: -32.820
flat angles P-C4'-P energy: -22.644
tors. eta vs tors. theta energy: -48.794
Dist. restrs. and SS energy: 0.243 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 307
Temperature: 1.000000
Total energy: -550.214410 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.214410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.506660 (E_RNA)
where:
Base-Base interactions energy: -397.856
where: short stacking energy: -157.254
Base-Backbone interact. energy: -0.001
local terms energy: -152.901766
where:
bonds (distance) C4'-P energy: -24.942
bonds (distance) P-C4' energy: -23.561
flat angles C4'-P-C4' energy: -29.842
flat angles P-C4'-P energy: -27.030
tors. eta vs tors. theta energy: -47.527
Dist. restrs. and SS energy: 0.292 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.252 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 307
Temperature: 1.050000
Total energy: -532.334166 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.334166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.436092 (E_RNA)
where:
Base-Base interactions energy: -380.314
where: short stacking energy: -143.587
Base-Backbone interact. energy: -0.011
local terms energy: -152.111062
where:
bonds (distance) C4'-P energy: -31.562
bonds (distance) P-C4' energy: -22.188
flat angles C4'-P-C4' energy: -30.384
flat angles P-C4'-P energy: -23.522
tors. eta vs tors. theta energy: -44.456
Dist. restrs. and SS energy: 0.102 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 307
Temperature: 1.100000
Total energy: -540.601591 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.601591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.853163 (E_RNA)
where:
Base-Base interactions energy: -386.609
where: short stacking energy: -154.341
Base-Backbone interact. energy: -0.006
local terms energy: -154.237685
where:
bonds (distance) C4'-P energy: -25.032
bonds (distance) P-C4' energy: -28.361
flat angles C4'-P-C4' energy: -30.774
flat angles P-C4'-P energy: -24.239
tors. eta vs tors. theta energy: -45.832
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: 6
=====================================
Write number: 307
Temperature: 1.150000
Total energy: -524.504978 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.504978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.717437 (E_RNA)
where:
Base-Base interactions energy: -374.313
where: short stacking energy: -147.270
Base-Backbone interact. energy: -0.212
local terms energy: -150.192505
where:
bonds (distance) C4'-P energy: -22.650
bonds (distance) P-C4' energy: -26.536
flat angles C4'-P-C4' energy: -30.042
flat angles P-C4'-P energy: -22.571
tors. eta vs tors. theta energy: -48.393
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: 2
=====================================
Write number: 307
Temperature: 1.200000
Total energy: -509.054392 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.054392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.377676 (E_RNA)
where:
Base-Base interactions energy: -368.282
where: short stacking energy: -139.768
Base-Backbone interact. energy: -0.006
local terms energy: -141.518279
where:
bonds (distance) C4'-P energy: -26.665
bonds (distance) P-C4' energy: -30.621
flat angles C4'-P-C4' energy: -22.548
flat angles P-C4'-P energy: -21.962
tors. eta vs tors. theta energy: -39.721
Dist. restrs. and SS energy: 0.323 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.428 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 307
Temperature: 1.250000
Total energy: -504.563666 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.563666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.892525 (E_RNA)
where:
Base-Base interactions energy: -374.868
where: short stacking energy: -142.503
Base-Backbone interact. energy: -0.312
local terms energy: -130.444591
where:
bonds (distance) C4'-P energy: -20.181
bonds (distance) P-C4' energy: -20.412
flat angles C4'-P-C4' energy: -28.786
flat angles P-C4'-P energy: -20.119
tors. eta vs tors. theta energy: -40.945
Dist. restrs. and SS energy: 0.329 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.732 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 307
Temperature: 1.300000
Total energy: -475.086536 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -475.086536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -475.272865 (E_RNA)
where:
Base-Base interactions energy: -343.662
where: short stacking energy: -131.180
Base-Backbone interact. energy: -0.019
local terms energy: -131.592597
where:
bonds (distance) C4'-P energy: -21.636
bonds (distance) P-C4' energy: -19.727
flat angles C4'-P-C4' energy: -29.488
flat angles P-C4'-P energy: -21.167
tors. eta vs tors. theta energy: -39.574
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: 8
=====================================
Write number: 307
Temperature: 1.350000
Total energy: -418.514060 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -418.514060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -422.061640 (E_RNA)
where:
Base-Base interactions energy: -306.497
where: short stacking energy: -112.459
Base-Backbone interact. energy: -1.404
local terms energy: -114.160692
where:
bonds (distance) C4'-P energy: -19.108
bonds (distance) P-C4' energy: -19.595
flat angles C4'-P-C4' energy: -26.465
flat angles P-C4'-P energy: -16.843
tors. eta vs tors. theta energy: -32.150
Dist. restrs. and SS energy: 3.548 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 308
Temperature: 0.900000
Total energy: -553.944158 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.944158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.031760 (E_RNA)
where:
Base-Base interactions energy: -396.819
where: short stacking energy: -154.302
Base-Backbone interact. energy: -0.004
local terms energy: -157.208950
where:
bonds (distance) C4'-P energy: -19.488
bonds (distance) P-C4' energy: -34.188
flat angles C4'-P-C4' energy: -33.581
flat angles P-C4'-P energy: -23.789
tors. eta vs tors. theta energy: -46.163
Dist. restrs. and SS energy: 0.088 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 308
Temperature: 0.950000
Total energy: -550.467193 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.467193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.096151 (E_RNA)
where:
Base-Base interactions energy: -400.080
where: short stacking energy: -158.329
Base-Backbone interact. energy: 0.476
local terms energy: -152.049726
where:
bonds (distance) C4'-P energy: -28.698
bonds (distance) P-C4' energy: -27.952
flat angles C4'-P-C4' energy: -24.855
flat angles P-C4'-P energy: -25.816
tors. eta vs tors. theta energy: -44.728
Dist. restrs. and SS energy: 0.629 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.557 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 308
Temperature: 1.000000
Total energy: -542.680545 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.680545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.084317 (E_RNA)
where:
Base-Base interactions energy: -388.516
where: short stacking energy: -153.116
Base-Backbone interact. energy: -0.048
local terms energy: -154.520301
where:
bonds (distance) C4'-P energy: -28.039
bonds (distance) P-C4' energy: -27.936
flat angles C4'-P-C4' energy: -33.127
flat angles P-C4'-P energy: -19.617
tors. eta vs tors. theta energy: -45.801
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: 9
=====================================
Write number: 308
Temperature: 1.050000
Total energy: -544.297710 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.297710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.686110 (E_RNA)
where:
Base-Base interactions energy: -387.895
where: short stacking energy: -158.513
Base-Backbone interact. energy: -0.123
local terms energy: -157.065291
where:
bonds (distance) C4'-P energy: -26.834
bonds (distance) P-C4' energy: -25.957
flat angles C4'-P-C4' energy: -31.872
flat angles P-C4'-P energy: -22.530
tors. eta vs tors. theta energy: -49.871
Dist. restrs. and SS energy: 0.388 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.398 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 308
Temperature: 1.100000
Total energy: -539.233634 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.233634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.363932 (E_RNA)
where:
Base-Base interactions energy: -382.116
where: short stacking energy: -149.606
Base-Backbone interact. energy: -0.000
local terms energy: -157.247937
where:
bonds (distance) C4'-P energy: -26.321
bonds (distance) P-C4' energy: -26.952
flat angles C4'-P-C4' energy: -29.642
flat angles P-C4'-P energy: -22.488
tors. eta vs tors. theta energy: -51.845
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: 6, replica: 6
=====================================
Write number: 308
Temperature: 1.150000
Total energy: -526.603611 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.603611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.992065 (E_RNA)
where:
Base-Base interactions energy: -379.254
where: short stacking energy: -145.316
Base-Backbone interact. energy: -0.002
local terms energy: -147.736471
where:
bonds (distance) C4'-P energy: -24.964
bonds (distance) P-C4' energy: -26.582
flat angles C4'-P-C4' energy: -29.712
flat angles P-C4'-P energy: -19.891
tors. eta vs tors. theta energy: -46.587
Dist. restrs. and SS energy: 0.388 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 308
Temperature: 1.200000
Total energy: -525.564072 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.564072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.766563 (E_RNA)
where:
Base-Base interactions energy: -379.348
where: short stacking energy: -148.250
Base-Backbone interact. energy: -0.001
local terms energy: -146.417342
where:
bonds (distance) C4'-P energy: -21.008
bonds (distance) P-C4' energy: -26.331
flat angles C4'-P-C4' energy: -30.159
flat angles P-C4'-P energy: -23.501
tors. eta vs tors. theta energy: -45.419
Dist. restrs. and SS energy: 0.202 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 308
Temperature: 1.250000
Total energy: -504.587463 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.587463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.337774 (E_RNA)
where:
Base-Base interactions energy: -373.931
where: short stacking energy: -145.796
Base-Backbone interact. energy: -0.134
local terms energy: -131.272821
where:
bonds (distance) C4'-P energy: -11.561
bonds (distance) P-C4' energy: -21.134
flat angles C4'-P-C4' energy: -30.921
flat angles P-C4'-P energy: -22.477
tors. eta vs tors. theta energy: -45.180
Dist. restrs. and SS energy: 0.750 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 308
Temperature: 1.300000
Total energy: -498.654611 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -498.654611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.261969 (E_RNA)
where:
Base-Base interactions energy: -357.131
where: short stacking energy: -141.698
Base-Backbone interact. energy: 0.411
local terms energy: -142.541995
where:
bonds (distance) C4'-P energy: -23.314
bonds (distance) P-C4' energy: -30.468
flat angles C4'-P-C4' energy: -30.712
flat angles P-C4'-P energy: -14.521
tors. eta vs tors. theta energy: -43.528
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: 8
=====================================
Write number: 308
Temperature: 1.350000
Total energy: -432.041686 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -432.041686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -433.363419 (E_RNA)
where:
Base-Base interactions energy: -315.287
where: short stacking energy: -108.987
Base-Backbone interact. energy: -0.011
local terms energy: -118.065271
where:
bonds (distance) C4'-P energy: -23.252
bonds (distance) P-C4' energy: -17.426
flat angles C4'-P-C4' energy: -28.093
flat angles P-C4'-P energy: -13.788
tors. eta vs tors. theta energy: -35.506
Dist. restrs. and SS energy: 1.322 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 309
Temperature: 0.900000
Total energy: -565.038137 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.038137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.098630 (E_RNA)
where:
Base-Base interactions energy: -403.158
where: short stacking energy: -165.289
Base-Backbone interact. energy: -0.003
local terms energy: -161.937518
where:
bonds (distance) C4'-P energy: -27.563
bonds (distance) P-C4' energy: -31.421
flat angles C4'-P-C4' energy: -30.015
flat angles P-C4'-P energy: -24.409
tors. eta vs tors. theta energy: -48.529
Dist. restrs. and SS energy: 0.060 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 309
Temperature: 0.950000
Total energy: -556.027575 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.027575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.385311 (E_RNA)
where:
Base-Base interactions energy: -392.605
where: short stacking energy: -158.125
Base-Backbone interact. energy: -0.000
local terms energy: -163.780201
where:
bonds (distance) C4'-P energy: -27.907
bonds (distance) P-C4' energy: -28.670
flat angles C4'-P-C4' energy: -34.452
flat angles P-C4'-P energy: -23.542
tors. eta vs tors. theta energy: -49.209
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: 10
=====================================
Write number: 309
Temperature: 1.000000
Total energy: -543.692283 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.692283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.183053 (E_RNA)
where:
Base-Base interactions energy: -382.796
where: short stacking energy: -142.612
Base-Backbone interact. energy: -0.221
local terms energy: -161.166047
where:
bonds (distance) C4'-P energy: -27.595
bonds (distance) P-C4' energy: -32.189
flat angles C4'-P-C4' energy: -31.542
flat angles P-C4'-P energy: -24.764
tors. eta vs tors. theta energy: -45.077
Dist. restrs. and SS energy: 0.491 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 309
Temperature: 1.050000
Total energy: -542.468392 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.468392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.693669 (E_RNA)
where:
Base-Base interactions energy: -387.035
where: short stacking energy: -149.717
Base-Backbone interact. energy: -0.005
local terms energy: -155.653965
where:
bonds (distance) C4'-P energy: -25.477
bonds (distance) P-C4' energy: -31.784
flat angles C4'-P-C4' energy: -28.715
flat angles P-C4'-P energy: -19.555
tors. eta vs tors. theta energy: -50.122
Dist. restrs. and SS energy: 0.225 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 309
Temperature: 1.100000
Total energy: -528.648164 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.648164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.811895 (E_RNA)
where:
Base-Base interactions energy: -376.858
where: short stacking energy: -151.430
Base-Backbone interact. energy: -0.857
local terms energy: -151.261631
where:
bonds (distance) C4'-P energy: -28.252
bonds (distance) P-C4' energy: -23.685
flat angles C4'-P-C4' energy: -30.638
flat angles P-C4'-P energy: -25.003
tors. eta vs tors. theta energy: -43.683
Dist. restrs. and SS energy: 0.164 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.165 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 309
Temperature: 1.150000
Total energy: -509.700871 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.700871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.033942 (E_RNA)
where:
Base-Base interactions energy: -378.142
where: short stacking energy: -150.450
Base-Backbone interact. energy: -0.009
local terms energy: -131.883272
where:
bonds (distance) C4'-P energy: -17.491
bonds (distance) P-C4' energy: -24.712
flat angles C4'-P-C4' energy: -24.561
flat angles P-C4'-P energy: -21.186
tors. eta vs tors. theta energy: -43.933
Dist. restrs. and SS energy: 0.333 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 309
Temperature: 1.200000
Total energy: -519.563226 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.563226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.917057 (E_RNA)
where:
Base-Base interactions energy: -373.491
where: short stacking energy: -141.019
Base-Backbone interact. energy: -0.063
local terms energy: -146.537765
where:
bonds (distance) C4'-P energy: -28.234
bonds (distance) P-C4' energy: -19.710
flat angles C4'-P-C4' energy: -31.917
flat angles P-C4'-P energy: -23.764
tors. eta vs tors. theta energy: -42.912
Dist. restrs. and SS energy: 0.354 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.175 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 309
Temperature: 1.250000
Total energy: -516.666810 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.666810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.812024 (E_RNA)
where:
Base-Base interactions energy: -369.823
where: short stacking energy: -142.531
Base-Backbone interact. energy: -0.004
local terms energy: -146.985692
where:
bonds (distance) C4'-P energy: -22.302
bonds (distance) P-C4' energy: -22.739
flat angles C4'-P-C4' energy: -32.409
flat angles P-C4'-P energy: -22.123
tors. eta vs tors. theta energy: -47.413
Dist. restrs. and SS energy: 0.145 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 309
Temperature: 1.300000
Total energy: -498.239068 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -498.239068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -498.615729 (E_RNA)
where:
Base-Base interactions energy: -361.827
where: short stacking energy: -148.141
Base-Backbone interact. energy: -0.068
local terms energy: -136.720717
where:
bonds (distance) C4'-P energy: -26.791
bonds (distance) P-C4' energy: -19.453
flat angles C4'-P-C4' energy: -26.231
flat angles P-C4'-P energy: -17.007
tors. eta vs tors. theta energy: -47.239
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: 8
=====================================
Write number: 309
Temperature: 1.350000
Total energy: -416.765004 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -416.765004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -422.620099 (E_RNA)
where:
Base-Base interactions energy: -305.017
where: short stacking energy: -115.424
Base-Backbone interact. energy: -0.089
local terms energy: -117.514795
where:
bonds (distance) C4'-P energy: -23.084
bonds (distance) P-C4' energy: -18.709
flat angles C4'-P-C4' energy: -23.693
flat angles P-C4'-P energy: -19.030
tors. eta vs tors. theta energy: -32.997
Dist. restrs. and SS energy: 5.855 (S_DIST_RNA)
chem. 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: -562.715844 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.715844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.840532 (E_RNA)
where:
Base-Base interactions energy: -399.852
where: short stacking energy: -161.852
Base-Backbone interact. energy: -0.001
local terms energy: -162.987486
where:
bonds (distance) C4'-P energy: -28.714
bonds (distance) P-C4' energy: -29.354
flat angles C4'-P-C4' energy: -34.822
flat angles P-C4'-P energy: -22.303
tors. eta vs tors. theta energy: -47.794
Dist. restrs. and SS energy: 0.125 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 310
Temperature: 0.950000
Total energy: -553.280100 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.280100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.652280 (E_RNA)
where:
Base-Base interactions energy: -395.774
where: short stacking energy: -152.832
Base-Backbone interact. energy: -0.239
local terms energy: -157.639429
where:
bonds (distance) C4'-P energy: -28.804
bonds (distance) P-C4' energy: -29.861
flat angles C4'-P-C4' energy: -28.900
flat angles P-C4'-P energy: -22.728
tors. eta vs tors. theta energy: -47.347
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: 3
=====================================
Write number: 310
Temperature: 1.000000
Total energy: -553.995811 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.995811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.426227 (E_RNA)
where:
Base-Base interactions energy: -390.502
where: short stacking energy: -153.035
Base-Backbone interact. energy: 0.626
local terms energy: -164.549866
where:
bonds (distance) C4'-P energy: -28.389
bonds (distance) P-C4' energy: -32.842
flat angles C4'-P-C4' energy: -29.710
flat angles P-C4'-P energy: -24.679
tors. eta vs tors. theta energy: -48.931
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: 10
=====================================
Write number: 310
Temperature: 1.050000
Total energy: -551.165320 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.165320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.530080 (E_RNA)
where:
Base-Base interactions energy: -384.906
where: short stacking energy: -149.750
Base-Backbone interact. energy: -0.083
local terms energy: -166.540830
where:
bonds (distance) C4'-P energy: -29.468
bonds (distance) P-C4' energy: -28.822
flat angles C4'-P-C4' energy: -33.641
flat angles P-C4'-P energy: -25.663
tors. eta vs tors. theta energy: -48.947
Dist. restrs. and SS energy: 0.365 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 310
Temperature: 1.100000
Total energy: -530.663828 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.663828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.934441 (E_RNA)
where:
Base-Base interactions energy: -379.346
where: short stacking energy: -155.322
Base-Backbone interact. energy: -0.001
local terms energy: -151.586865
where:
bonds (distance) C4'-P energy: -24.400
bonds (distance) P-C4' energy: -26.623
flat angles C4'-P-C4' energy: -28.073
flat angles P-C4'-P energy: -25.387
tors. eta vs tors. theta energy: -47.104
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: 2
=====================================
Write number: 310
Temperature: 1.150000
Total energy: -507.804323 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.804323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.245464 (E_RNA)
where:
Base-Base interactions energy: -366.551
where: short stacking energy: -138.704
Base-Backbone interact. energy: -0.001
local terms energy: -141.693533
where:
bonds (distance) C4'-P energy: -18.083
bonds (distance) P-C4' energy: -25.756
flat angles C4'-P-C4' energy: -30.412
flat angles P-C4'-P energy: -22.693
tors. eta vs tors. theta energy: -44.750
Dist. restrs. and SS energy: 0.441 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 310
Temperature: 1.200000
Total energy: -519.036015 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.036015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.457105 (E_RNA)
where:
Base-Base interactions energy: -368.671
where: short stacking energy: -145.164
Base-Backbone interact. energy: -0.001
local terms energy: -150.785006
where:
bonds (distance) C4'-P energy: -22.778
bonds (distance) P-C4' energy: -28.640
flat angles C4'-P-C4' energy: -28.134
flat angles P-C4'-P energy: -24.086
tors. eta vs tors. theta energy: -47.147
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: 6
=====================================
Write number: 310
Temperature: 1.250000
Total energy: -499.818215 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.818215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.218954 (E_RNA)
where:
Base-Base interactions energy: -363.369
where: short stacking energy: -138.358
Base-Backbone interact. energy: -0.004
local terms energy: -136.846484
where:
bonds (distance) C4'-P energy: -21.578
bonds (distance) P-C4' energy: -27.362
flat angles C4'-P-C4' energy: -26.456
flat angles P-C4'-P energy: -18.652
tors. eta vs tors. theta energy: -42.798
Dist. restrs. and SS energy: 0.401 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 310
Temperature: 1.300000
Total energy: -493.187912 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -493.187912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -494.096623 (E_RNA)
where:
Base-Base interactions energy: -352.485
where: short stacking energy: -136.508
Base-Backbone interact. energy: -0.001
local terms energy: -142.317641
where:
bonds (distance) C4'-P energy: -26.210
bonds (distance) P-C4' energy: -25.650
flat angles C4'-P-C4' energy: -29.868
flat angles P-C4'-P energy: -19.294
tors. eta vs tors. theta energy: -41.296
Dist. restrs. and SS energy: 0.909 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.707 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 310
Temperature: 1.350000
Total energy: -396.957400 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -396.957400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -402.374577 (E_RNA)
where:
Base-Base interactions energy: -276.167
where: short stacking energy: -106.585
Base-Backbone interact. energy: -0.063
local terms energy: -126.145120
where:
bonds (distance) C4'-P energy: -25.413
bonds (distance) P-C4' energy: -20.251
flat angles C4'-P-C4' energy: -24.199
flat angles P-C4'-P energy: -22.092
tors. eta vs tors. theta energy: -34.191
Dist. restrs. and SS energy: 5.417 (S_DIST_RNA)
chem. 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: -568.433651 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -568.433651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -568.657146 (E_RNA)
where:
Base-Base interactions energy: -400.412
where: short stacking energy: -159.432
Base-Backbone interact. energy: -0.009
local terms energy: -168.235382
where:
bonds (distance) C4'-P energy: -29.433
bonds (distance) P-C4' energy: -27.215
flat angles C4'-P-C4' energy: -33.052
flat angles P-C4'-P energy: -28.387
tors. eta vs tors. theta energy: -50.147
Dist. restrs. and SS energy: 0.223 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 311
Temperature: 0.950000
Total energy: -555.346332 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.346332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.525712 (E_RNA)
where:
Base-Base interactions energy: -397.763
where: short stacking energy: -161.768
Base-Backbone interact. energy: 0.091
local terms energy: -158.298573
where:
bonds (distance) C4'-P energy: -24.265
bonds (distance) P-C4' energy: -30.396
flat angles C4'-P-C4' energy: -33.382
flat angles P-C4'-P energy: -21.811
tors. eta vs tors. theta energy: -48.445
Dist. restrs. and SS energy: 0.179 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.445 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 311
Temperature: 1.000000
Total energy: -550.329923 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.329923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.649363 (E_RNA)
where:
Base-Base interactions energy: -390.106
where: short stacking energy: -154.576
Base-Backbone interact. energy: -0.000
local terms energy: -160.542688
where:
bonds (distance) C4'-P energy: -28.771
bonds (distance) P-C4' energy: -28.935
flat angles C4'-P-C4' energy: -34.088
flat angles P-C4'-P energy: -19.520
tors. eta vs tors. theta energy: -49.229
Dist. restrs. and SS energy: 0.319 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 311
Temperature: 1.050000
Total energy: -545.248808 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.248808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.932291 (E_RNA)
where:
Base-Base interactions energy: -385.205
where: short stacking energy: -154.517
Base-Backbone interact. energy: -0.002
local terms energy: -161.990636
where:
bonds (distance) C4'-P energy: -28.133
bonds (distance) P-C4' energy: -28.934
flat angles C4'-P-C4' energy: -31.258
flat angles P-C4'-P energy: -26.774
tors. eta vs tors. theta energy: -46.892
Dist. restrs. and SS energy: 0.683 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.266 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 311
Temperature: 1.100000
Total energy: -525.712638 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.712638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.396028 (E_RNA)
where:
Base-Base interactions energy: -371.759
where: short stacking energy: -140.329
Base-Backbone interact. energy: -0.002
local terms energy: -154.635672
where:
bonds (distance) C4'-P energy: -30.826
bonds (distance) P-C4' energy: -25.452
flat angles C4'-P-C4' energy: -29.996
flat angles P-C4'-P energy: -20.957
tors. eta vs tors. theta energy: -47.404
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: 6, replica: 5
=====================================
Write number: 311
Temperature: 1.150000
Total energy: -519.308816 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.308816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.732877 (E_RNA)
where:
Base-Base interactions energy: -378.434
where: short stacking energy: -148.271
Base-Backbone interact. energy: -0.008
local terms energy: -141.291407
where:
bonds (distance) C4'-P energy: -24.190
bonds (distance) P-C4' energy: -18.743
flat angles C4'-P-C4' energy: -30.851
flat angles P-C4'-P energy: -18.076
tors. eta vs tors. theta energy: -49.431
Dist. restrs. and SS energy: 0.424 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 311
Temperature: 1.200000
Total energy: -509.124415 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.124415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.385295 (E_RNA)
where:
Base-Base interactions energy: -370.006
where: short stacking energy: -142.737
Base-Backbone interact. energy: -0.009
local terms energy: -142.100322
where:
bonds (distance) C4'-P energy: -21.268
bonds (distance) P-C4' energy: -30.815
flat angles C4'-P-C4' energy: -29.406
flat angles P-C4'-P energy: -17.282
tors. eta vs tors. theta energy: -43.329
Dist. restrs. and SS energy: 0.261 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.730 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 311
Temperature: 1.250000
Total energy: -497.559010 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -497.559010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -498.261495 (E_RNA)
where:
Base-Base interactions energy: -366.717
where: short stacking energy: -141.450
Base-Backbone interact. energy: -0.595
local terms energy: -130.949460
where:
bonds (distance) C4'-P energy: -26.226
bonds (distance) P-C4' energy: -16.481
flat angles C4'-P-C4' energy: -24.192
flat angles P-C4'-P energy: -17.455
tors. eta vs tors. theta energy: -46.595
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: 6
=====================================
Write number: 311
Temperature: 1.300000
Total energy: -508.186989 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.186989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.759833 (E_RNA)
where:
Base-Base interactions energy: -364.196
where: short stacking energy: -142.200
Base-Backbone interact. energy: -0.012
local terms energy: -144.551426
where:
bonds (distance) C4'-P energy: -26.562
bonds (distance) P-C4' energy: -27.151
flat angles C4'-P-C4' energy: -24.995
flat angles P-C4'-P energy: -21.467
tors. eta vs tors. theta energy: -44.376
Dist. restrs. and SS energy: 0.573 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 311
Temperature: 1.350000
Total energy: -404.754643 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -404.754643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -408.040070 (E_RNA)
where:
Base-Base interactions energy: -299.461
where: short stacking energy: -107.023
Base-Backbone interact. energy: -0.060
local terms energy: -108.518782
where:
bonds (distance) C4'-P energy: -14.444
bonds (distance) P-C4' energy: -27.712
flat angles C4'-P-C4' energy: -17.846
flat angles P-C4'-P energy: -17.395
tors. eta vs tors. theta energy: -31.123
Dist. restrs. and SS energy: 3.285 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 312
Temperature: 0.900000
Total energy: -569.770603 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -569.770603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -570.107628 (E_RNA)
where:
Base-Base interactions energy: -401.433
where: short stacking energy: -160.355
Base-Backbone interact. energy: -0.314
local terms energy: -168.360954
where:
bonds (distance) C4'-P energy: -27.348
bonds (distance) P-C4' energy: -32.030
flat angles C4'-P-C4' energy: -31.487
flat angles P-C4'-P energy: -25.920
tors. eta vs tors. theta energy: -51.576
Dist. restrs. and SS energy: 0.337 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 312
Temperature: 0.950000
Total energy: -564.540259 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -564.540259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -564.805385 (E_RNA)
where:
Base-Base interactions energy: -393.992
where: short stacking energy: -155.745
Base-Backbone interact. energy: -0.001
local terms energy: -170.811600
where:
bonds (distance) C4'-P energy: -31.166
bonds (distance) P-C4' energy: -32.020
flat angles C4'-P-C4' energy: -32.899
flat angles P-C4'-P energy: -23.793
tors. eta vs tors. theta energy: -50.933
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: 4
=====================================
Write number: 312
Temperature: 1.000000
Total energy: -553.581691 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.581691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.185593 (E_RNA)
where:
Base-Base interactions energy: -392.634
where: short stacking energy: -157.163
Base-Backbone interact. energy: -0.418
local terms energy: -161.134369
where:
bonds (distance) C4'-P energy: -30.578
bonds (distance) P-C4' energy: -27.825
flat angles C4'-P-C4' energy: -28.290
flat angles P-C4'-P energy: -25.206
tors. eta vs tors. theta energy: -49.235
Dist. restrs. and SS energy: 0.604 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 312
Temperature: 1.050000
Total energy: -534.171135 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.171135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.356116 (E_RNA)
where:
Base-Base interactions energy: -383.867
where: short stacking energy: -145.493
Base-Backbone interact. energy: -0.281
local terms energy: -151.552523
where:
bonds (distance) C4'-P energy: -29.340
bonds (distance) P-C4' energy: -30.460
flat angles C4'-P-C4' energy: -25.715
flat angles P-C4'-P energy: -22.328
tors. eta vs tors. theta energy: -43.711
Dist. restrs. and SS energy: 0.185 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.344 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 312
Temperature: 1.100000
Total energy: -522.758767 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.758767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.081470 (E_RNA)
where:
Base-Base interactions energy: -383.034
where: short stacking energy: -147.773
Base-Backbone interact. energy: 0.521
local terms energy: -140.568425
where:
bonds (distance) C4'-P energy: -25.661
bonds (distance) P-C4' energy: -22.232
flat angles C4'-P-C4' energy: -26.761
flat angles P-C4'-P energy: -20.600
tors. eta vs tors. theta energy: -45.314
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: 5
=====================================
Write number: 312
Temperature: 1.150000
Total energy: -527.795951 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.795951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.184216 (E_RNA)
where:
Base-Base interactions energy: -380.480
where: short stacking energy: -146.477
Base-Backbone interact. energy: -0.002
local terms energy: -147.702317
where:
bonds (distance) C4'-P energy: -28.889
bonds (distance) P-C4' energy: -25.398
flat angles C4'-P-C4' energy: -27.634
flat angles P-C4'-P energy: -20.147
tors. eta vs tors. theta energy: -45.635
Dist. restrs. and SS energy: 0.388 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 312
Temperature: 1.200000
Total energy: -510.303246 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.303246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.582369 (E_RNA)
where:
Base-Base interactions energy: -369.166
where: short stacking energy: -144.562
Base-Backbone interact. energy: -0.013
local terms energy: -141.403101
where:
bonds (distance) C4'-P energy: -17.140
bonds (distance) P-C4' energy: -30.568
flat angles C4'-P-C4' energy: -29.662
flat angles P-C4'-P energy: -16.745
tors. eta vs tors. theta energy: -47.289
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: 2
=====================================
Write number: 312
Temperature: 1.250000
Total energy: -522.986045 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.986045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.503860 (E_RNA)
where:
Base-Base interactions energy: -377.496
where: short stacking energy: -142.908
Base-Backbone interact. energy: -0.091
local terms energy: -145.916852
where:
bonds (distance) C4'-P energy: -27.591
bonds (distance) P-C4' energy: -24.877
flat angles C4'-P-C4' energy: -24.079
flat angles P-C4'-P energy: -25.585
tors. eta vs tors. theta energy: -43.784
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: 6
=====================================
Write number: 312
Temperature: 1.300000
Total energy: -492.480186 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -492.480186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -493.008916 (E_RNA)
where:
Base-Base interactions energy: -360.401
where: short stacking energy: -140.940
Base-Backbone interact. energy: -0.005
local terms energy: -132.602452
where:
bonds (distance) C4'-P energy: -16.826
bonds (distance) P-C4' energy: -24.516
flat angles C4'-P-C4' energy: -24.697
flat angles P-C4'-P energy: -20.747
tors. eta vs tors. theta energy: -45.816
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: 10, replica: 8
=====================================
Write number: 312
Temperature: 1.350000
Total energy: -403.851890 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -403.851890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -406.613699 (E_RNA)
where:
Base-Base interactions energy: -288.416
where: short stacking energy: -98.936
Base-Backbone interact. energy: -0.105
local terms energy: -118.091875
where:
bonds (distance) C4'-P energy: -25.738
bonds (distance) P-C4' energy: -24.883
flat angles C4'-P-C4' energy: -21.031
flat angles P-C4'-P energy: -13.854
tors. eta vs tors. theta energy: -32.586
Dist. restrs. and SS energy: 2.762 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 313
Temperature: 0.900000
Total energy: -564.775002 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -564.775002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -564.817334 (E_RNA)
where:
Base-Base interactions energy: -400.541
where: short stacking energy: -157.642
Base-Backbone interact. energy: -0.059
local terms energy: -164.216894
where:
bonds (distance) C4'-P energy: -25.172
bonds (distance) P-C4' energy: -31.104
flat angles C4'-P-C4' energy: -31.989
flat angles P-C4'-P energy: -27.522
tors. eta vs tors. theta energy: -48.431
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: 2, replica: 7
=====================================
Write number: 313
Temperature: 0.950000
Total energy: -549.564922 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.564922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.104512 (E_RNA)
where:
Base-Base interactions energy: -397.630
where: short stacking energy: -166.083
Base-Backbone interact. energy: -0.007
local terms energy: -152.467059
where:
bonds (distance) C4'-P energy: -25.064
bonds (distance) P-C4' energy: -32.242
flat angles C4'-P-C4' energy: -26.220
flat angles P-C4'-P energy: -21.816
tors. eta vs tors. theta energy: -47.125
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: 3, replica: 4
=====================================
Write number: 313
Temperature: 1.000000
Total energy: -539.781363 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.781363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.856079 (E_RNA)
where:
Base-Base interactions energy: -377.632
where: short stacking energy: -145.203
Base-Backbone interact. energy: -0.015
local terms energy: -162.209425
where:
bonds (distance) C4'-P energy: -27.675
bonds (distance) P-C4' energy: -30.415
flat angles C4'-P-C4' energy: -33.263
flat angles P-C4'-P energy: -23.148
tors. eta vs tors. theta energy: -47.708
Dist. restrs. and SS energy: 0.075 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 313
Temperature: 1.050000
Total energy: -546.719250 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.719250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.818373 (E_RNA)
where:
Base-Base interactions energy: -392.105
where: short stacking energy: -155.089
Base-Backbone interact. energy: -0.001
local terms energy: -154.712462
where:
bonds (distance) C4'-P energy: -34.411
bonds (distance) P-C4' energy: -28.482
flat angles C4'-P-C4' energy: -25.509
flat angles P-C4'-P energy: -19.039
tors. eta vs tors. theta energy: -47.272
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: 5, replica: 9
=====================================
Write number: 313
Temperature: 1.100000
Total energy: -542.781218 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.781218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.087879 (E_RNA)
where:
Base-Base interactions energy: -385.132
where: short stacking energy: -151.415
Base-Backbone interact. energy: -0.126
local terms energy: -157.829912
where:
bonds (distance) C4'-P energy: -31.921
bonds (distance) P-C4' energy: -24.946
flat angles C4'-P-C4' energy: -30.937
flat angles P-C4'-P energy: -22.282
tors. eta vs tors. theta energy: -47.743
Dist. restrs. and SS energy: 0.307 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 313
Temperature: 1.150000
Total energy: -520.777111 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.777111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.815221 (E_RNA)
where:
Base-Base interactions energy: -372.943
where: short stacking energy: -142.663
Base-Backbone interact. energy: -0.008
local terms energy: -147.864453
where:
bonds (distance) C4'-P energy: -26.012
bonds (distance) P-C4' energy: -26.758
flat angles C4'-P-C4' energy: -28.235
flat angles P-C4'-P energy: -21.946
tors. eta vs tors. theta energy: -44.913
Dist. restrs. and SS energy: 0.038 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 313
Temperature: 1.200000
Total energy: -487.271783 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -487.271783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -488.033615 (E_RNA)
where:
Base-Base interactions energy: -364.275
where: short stacking energy: -138.658
Base-Backbone interact. energy: -0.085
local terms energy: -123.673522
where:
bonds (distance) C4'-P energy: -21.357
bonds (distance) P-C4' energy: -19.966
flat angles C4'-P-C4' energy: -21.431
flat angles P-C4'-P energy: -16.727
tors. eta vs tors. theta energy: -44.192
Dist. restrs. and SS energy: 0.762 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 313
Temperature: 1.250000
Total energy: -517.121813 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.121813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.529723 (E_RNA)
where:
Base-Base interactions energy: -370.131
where: short stacking energy: -141.683
Base-Backbone interact. energy: -0.001
local terms energy: -147.397857
where:
bonds (distance) C4'-P energy: -26.218
bonds (distance) P-C4' energy: -20.482
flat angles C4'-P-C4' energy: -33.018
flat angles P-C4'-P energy: -21.298
tors. eta vs tors. theta energy: -46.382
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: 9, replica: 2
=====================================
Write number: 313
Temperature: 1.300000
Total energy: -503.436998 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.436998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.720971 (E_RNA)
where:
Base-Base interactions energy: -352.136
where: short stacking energy: -129.172
Base-Backbone interact. energy: -0.005
local terms energy: -151.662853
where:
bonds (distance) C4'-P energy: -26.416
bonds (distance) P-C4' energy: -28.043
flat angles C4'-P-C4' energy: -31.942
flat angles P-C4'-P energy: -18.168
tors. eta vs tors. theta energy: -47.094
Dist. restrs. and SS energy: 0.284 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.083 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 313
Temperature: 1.350000
Total energy: -403.558211 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -403.558211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -408.572542 (E_RNA)
where:
Base-Base interactions energy: -287.357
where: short stacking energy: -108.791
Base-Backbone interact. energy: -0.044
local terms energy: -121.171908
where:
bonds (distance) C4'-P energy: -23.398
bonds (distance) P-C4' energy: -20.783
flat angles C4'-P-C4' energy: -32.135
flat angles P-C4'-P energy: -16.101
tors. eta vs tors. theta energy: -28.755
Dist. restrs. and SS energy: 5.014 (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: 7
=====================================
Write number: 314
Temperature: 0.900000
Total energy: -557.580523 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.580523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.642285 (E_RNA)
where:
Base-Base interactions energy: -407.392
where: short stacking energy: -158.348
Base-Backbone interact. energy: -0.380
local terms energy: -150.843977
where:
bonds (distance) C4'-P energy: -24.298
bonds (distance) P-C4' energy: -28.016
flat angles C4'-P-C4' energy: -30.547
flat angles P-C4'-P energy: -22.347
tors. eta vs tors. theta energy: -45.636
Dist. restrs. and SS energy: 0.062 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.975 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 314
Temperature: 0.950000
Total energy: -555.204836 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.204836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.494192 (E_RNA)
where:
Base-Base interactions energy: -401.875
where: short stacking energy: -159.913
Base-Backbone interact. energy: -0.001
local terms energy: -153.618182
where:
bonds (distance) C4'-P energy: -27.519
bonds (distance) P-C4' energy: -18.299
flat angles C4'-P-C4' energy: -32.773
flat angles P-C4'-P energy: -25.883
tors. eta vs tors. theta energy: -49.144
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: 4
=====================================
Write number: 314
Temperature: 1.000000
Total energy: -540.321413 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.321413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.623064 (E_RNA)
where:
Base-Base interactions energy: -391.740
where: short stacking energy: -153.545
Base-Backbone interact. energy: -0.052
local terms energy: -148.831094
where:
bonds (distance) C4'-P energy: -24.910
bonds (distance) P-C4' energy: -21.949
flat angles C4'-P-C4' energy: -31.396
flat angles P-C4'-P energy: -22.365
tors. eta vs tors. theta energy: -48.210
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: 10
=====================================
Write number: 314
Temperature: 1.050000
Total energy: -537.369652 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.369652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.548814 (E_RNA)
where:
Base-Base interactions energy: -385.214
where: short stacking energy: -154.537
Base-Backbone interact. energy: -0.007
local terms energy: -152.328143
where:
bonds (distance) C4'-P energy: -18.188
bonds (distance) P-C4' energy: -29.885
flat angles C4'-P-C4' energy: -30.560
flat angles P-C4'-P energy: -23.091
tors. eta vs tors. theta energy: -50.604
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: 5
=====================================
Write number: 314
Temperature: 1.100000
Total energy: -525.458531 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.458531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.183214 (E_RNA)
where:
Base-Base interactions energy: -379.105
where: short stacking energy: -145.881
Base-Backbone interact. energy: -0.002
local terms energy: -147.212315
where:
bonds (distance) C4'-P energy: -22.322
bonds (distance) P-C4' energy: -20.528
flat angles C4'-P-C4' energy: -33.567
flat angles P-C4'-P energy: -24.554
tors. eta vs tors. theta energy: -46.241
Dist. restrs. and SS energy: 0.725 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.135 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 314
Temperature: 1.150000
Total energy: -518.634487 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.634487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.180094 (E_RNA)
where:
Base-Base interactions energy: -381.140
where: short stacking energy: -153.480
Base-Backbone interact. energy: -0.168
local terms energy: -137.872278
where:
bonds (distance) C4'-P energy: -22.559
bonds (distance) P-C4' energy: -24.849
flat angles C4'-P-C4' energy: -30.285
flat angles P-C4'-P energy: -12.889
tors. eta vs tors. theta energy: -47.290
Dist. restrs. and SS energy: 0.546 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 314
Temperature: 1.200000
Total energy: -515.669317 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.669317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.806411 (E_RNA)
where:
Base-Base interactions energy: -376.368
where: short stacking energy: -141.526
Base-Backbone interact. energy: -0.015
local terms energy: -139.423100
where:
bonds (distance) C4'-P energy: -20.231
bonds (distance) P-C4' energy: -24.162
flat angles C4'-P-C4' energy: -27.905
flat angles P-C4'-P energy: -23.310
tors. eta vs tors. theta energy: -43.815
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: 8, replica: 1
=====================================
Write number: 314
Temperature: 1.250000
Total energy: -482.788995 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -482.788995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -483.277036 (E_RNA)
where:
Base-Base interactions energy: -360.370
where: short stacking energy: -136.312
Base-Backbone interact. energy: -0.607
local terms energy: -122.299808
where:
bonds (distance) C4'-P energy: -24.450
bonds (distance) P-C4' energy: -15.628
flat angles C4'-P-C4' energy: -21.730
flat angles P-C4'-P energy: -19.906
tors. eta vs tors. theta energy: -40.586
Dist. restrs. and SS energy: 0.488 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 314
Temperature: 1.300000
Total energy: -508.961062 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.961062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.741408 (E_RNA)
where:
Base-Base interactions energy: -369.483
where: short stacking energy: -141.288
Base-Backbone interact. energy: -0.043
local terms energy: -140.622407
where:
bonds (distance) C4'-P energy: -23.472
bonds (distance) P-C4' energy: -21.850
flat angles C4'-P-C4' energy: -30.463
flat angles P-C4'-P energy: -21.506
tors. eta vs tors. theta energy: -43.332
Dist. restrs. and SS energy: 0.780 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.407 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 314
Temperature: 1.350000
Total energy: -406.949852 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -406.949852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -412.070622 (E_RNA)
where:
Base-Base interactions energy: -303.860
where: short stacking energy: -117.274
Base-Backbone interact. energy: -0.143
local terms energy: -108.067435
where:
bonds (distance) C4'-P energy: -14.869
bonds (distance) P-C4' energy: -22.634
flat angles C4'-P-C4' energy: -30.477
flat angles P-C4'-P energy: -6.618
tors. eta vs tors. theta energy: -33.470
Dist. restrs. and SS energy: 5.121 (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: 315
Temperature: 0.900000
Total energy: -564.306538 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -564.306538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -564.410020 (E_RNA)
where:
Base-Base interactions energy: -393.709
where: short stacking energy: -160.783
Base-Backbone interact. energy: -0.039
local terms energy: -170.662122
where:
bonds (distance) C4'-P energy: -31.306
bonds (distance) P-C4' energy: -31.508
flat angles C4'-P-C4' energy: -30.340
flat angles P-C4'-P energy: -25.040
tors. eta vs tors. theta energy: -52.468
Dist. restrs. and SS energy: 0.103 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 315
Temperature: 0.950000
Total energy: -543.931281 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.931281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.071447 (E_RNA)
where:
Base-Base interactions energy: -390.704
where: short stacking energy: -155.712
Base-Backbone interact. energy: -0.004
local terms energy: -154.672478
where:
bonds (distance) C4'-P energy: -27.216
bonds (distance) P-C4' energy: -25.840
flat angles C4'-P-C4' energy: -28.552
flat angles P-C4'-P energy: -23.161
tors. eta vs tors. theta energy: -49.904
Dist. restrs. and SS energy: 0.140 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.309 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 315
Temperature: 1.000000
Total energy: -550.705037 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.705037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.962219 (E_RNA)
where:
Base-Base interactions energy: -401.111
where: short stacking energy: -155.834
Base-Backbone interact. energy: -0.037
local terms energy: -149.814111
where:
bonds (distance) C4'-P energy: -22.903
bonds (distance) P-C4' energy: -22.533
flat angles C4'-P-C4' energy: -32.938
flat angles P-C4'-P energy: -23.175
tors. eta vs tors. theta energy: -48.264
Dist. restrs. and SS energy: 0.257 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 315
Temperature: 1.050000
Total energy: -535.709410 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.709410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.799499 (E_RNA)
where:
Base-Base interactions energy: -384.205
where: short stacking energy: -146.343
Base-Backbone interact. energy: -0.280
local terms energy: -151.313716
where:
bonds (distance) C4'-P energy: -31.309
bonds (distance) P-C4' energy: -26.704
flat angles C4'-P-C4' energy: -30.450
flat angles P-C4'-P energy: -19.954
tors. eta vs tors. theta energy: -42.897
Dist. restrs. and SS energy: 0.090 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 315
Temperature: 1.100000
Total energy: -517.194092 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.194092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.318254 (E_RNA)
where:
Base-Base interactions energy: -373.989
where: short stacking energy: -137.112
Base-Backbone interact. energy: -0.019
local terms energy: -143.310161
where:
bonds (distance) C4'-P energy: -22.894
bonds (distance) P-C4' energy: -25.874
flat angles C4'-P-C4' energy: -25.500
flat angles P-C4'-P energy: -23.694
tors. eta vs tors. theta energy: -45.348
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: 9
=====================================
Write number: 315
Temperature: 1.150000
Total energy: -532.488318 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.488318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.906213 (E_RNA)
where:
Base-Base interactions energy: -386.212
where: short stacking energy: -148.056
Base-Backbone interact. energy: -0.004
local terms energy: -147.028501
where:
bonds (distance) C4'-P energy: -16.802
bonds (distance) P-C4' energy: -26.677
flat angles C4'-P-C4' energy: -29.823
flat angles P-C4'-P energy: -23.458
tors. eta vs tors. theta energy: -50.268
Dist. restrs. and SS energy: 0.418 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.338 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 315
Temperature: 1.200000
Total energy: -528.427783 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.427783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.779009 (E_RNA)
where:
Base-Base interactions energy: -391.043
where: short stacking energy: -158.084
Base-Backbone interact. energy: -0.032
local terms energy: -137.703278
where:
bonds (distance) C4'-P energy: -21.751
bonds (distance) P-C4' energy: -25.664
flat angles C4'-P-C4' energy: -29.592
flat angles P-C4'-P energy: -16.739
tors. eta vs tors. theta energy: -43.958
Dist. restrs. and SS energy: 0.351 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 315
Temperature: 1.250000
Total energy: -503.500612 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.500612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.875282 (E_RNA)
where:
Base-Base interactions energy: -368.877
where: short stacking energy: -146.443
Base-Backbone interact. energy: -0.005
local terms energy: -138.693812
where:
bonds (distance) C4'-P energy: -22.645
bonds (distance) P-C4' energy: -22.994
flat angles C4'-P-C4' energy: -27.197
flat angles P-C4'-P energy: -21.660
tors. eta vs tors. theta energy: -44.197
Dist. restrs. and SS energy: 0.375 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.701 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 315
Temperature: 1.300000
Total energy: -486.297564 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -486.297564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -486.941270 (E_RNA)
where:
Base-Base interactions energy: -353.092
where: short stacking energy: -128.128
Base-Backbone interact. energy: -0.768
local terms energy: -133.081537
where:
bonds (distance) C4'-P energy: -23.106
bonds (distance) P-C4' energy: -22.091
flat angles C4'-P-C4' energy: -29.099
flat angles P-C4'-P energy: -20.400
tors. eta vs tors. theta energy: -38.384
Dist. restrs. and SS energy: 0.644 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 315
Temperature: 1.350000
Total energy: -416.986048 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -416.986048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -420.375511 (E_RNA)
where:
Base-Base interactions energy: -304.800
where: short stacking energy: -111.034
Base-Backbone interact. energy: -0.196
local terms energy: -115.379710
where:
bonds (distance) C4'-P energy: -20.398
bonds (distance) P-C4' energy: -14.620
flat angles C4'-P-C4' energy: -27.657
flat angles P-C4'-P energy: -21.464
tors. eta vs tors. theta energy: -31.240
Dist. restrs. and SS energy: 3.389 (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: 3
=====================================
Write number: 316
Temperature: 0.900000
Total energy: -556.851935 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.851935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.903101 (E_RNA)
where:
Base-Base interactions energy: -401.569
where: short stacking energy: -150.648
Base-Backbone interact. energy: -0.001
local terms energy: -155.333652
where:
bonds (distance) C4'-P energy: -23.656
bonds (distance) P-C4' energy: -31.356
flat angles C4'-P-C4' energy: -30.205
flat angles P-C4'-P energy: -22.392
tors. eta vs tors. theta energy: -47.725
Dist. restrs. and SS energy: 0.051 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 316
Temperature: 0.950000
Total energy: -551.727080 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.727080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.904420 (E_RNA)
where:
Base-Base interactions energy: -394.914
where: short stacking energy: -160.703
Base-Backbone interact. energy: -0.020
local terms energy: -156.970632
where:
bonds (distance) C4'-P energy: -22.286
bonds (distance) P-C4' energy: -26.078
flat angles C4'-P-C4' energy: -33.190
flat angles P-C4'-P energy: -26.145
tors. eta vs tors. theta energy: -49.271
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: 316
Temperature: 1.000000
Total energy: -541.731544 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.731544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.187058 (E_RNA)
where:
Base-Base interactions energy: -382.290
where: short stacking energy: -146.150
Base-Backbone interact. energy: -0.431
local terms energy: -159.466304
where:
bonds (distance) C4'-P energy: -29.730
bonds (distance) P-C4' energy: -28.779
flat angles C4'-P-C4' energy: -34.254
flat angles P-C4'-P energy: -20.669
tors. eta vs tors. theta energy: -46.035
Dist. restrs. and SS energy: 0.456 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 316
Temperature: 1.050000
Total energy: -540.751141 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.751141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.284114 (E_RNA)
where:
Base-Base interactions energy: -387.124
where: short stacking energy: -153.281
Base-Backbone interact. energy: -0.214
local terms energy: -153.946440
where:
bonds (distance) C4'-P energy: -23.145
bonds (distance) P-C4' energy: -28.433
flat angles C4'-P-C4' energy: -32.424
flat angles P-C4'-P energy: -20.618
tors. eta vs tors. theta energy: -49.325
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: 9
=====================================
Write number: 316
Temperature: 1.100000
Total energy: -531.164316 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.164316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.636897 (E_RNA)
where:
Base-Base interactions energy: -379.556
where: short stacking energy: -145.400
Base-Backbone interact. energy: -0.002
local terms energy: -152.078959
where:
bonds (distance) C4'-P energy: -23.629
bonds (distance) P-C4' energy: -25.849
flat angles C4'-P-C4' energy: -31.876
flat angles P-C4'-P energy: -23.928
tors. eta vs tors. theta energy: -46.797
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: 10
=====================================
Write number: 316
Temperature: 1.150000
Total energy: -507.394893 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.394893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.062228 (E_RNA)
where:
Base-Base interactions energy: -362.023
where: short stacking energy: -136.011
Base-Backbone interact. energy: -0.091
local terms energy: -145.948549
where:
bonds (distance) C4'-P energy: -24.606
bonds (distance) P-C4' energy: -28.279
flat angles C4'-P-C4' energy: -31.173
flat angles P-C4'-P energy: -20.746
tors. eta vs tors. theta energy: -41.143
Dist. restrs. and SS energy: 0.667 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 316
Temperature: 1.200000
Total energy: -504.619930 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.619930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.832311 (E_RNA)
where:
Base-Base interactions energy: -364.969
where: short stacking energy: -138.059
Base-Backbone interact. energy: -0.028
local terms energy: -139.834924
where:
bonds (distance) C4'-P energy: -24.368
bonds (distance) P-C4' energy: -27.346
flat angles C4'-P-C4' energy: -29.090
flat angles P-C4'-P energy: -15.000
tors. eta vs tors. theta energy: -44.031
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: 8, replica: 6
=====================================
Write number: 316
Temperature: 1.250000
Total energy: -507.828577 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.828577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.221122 (E_RNA)
where:
Base-Base interactions energy: -374.398
where: short stacking energy: -148.503
Base-Backbone interact. energy: -0.096
local terms energy: -133.727314
where:
bonds (distance) C4'-P energy: -18.457
bonds (distance) P-C4' energy: -22.012
flat angles C4'-P-C4' energy: -32.270
flat angles P-C4'-P energy: -15.626
tors. eta vs tors. theta energy: -45.362
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: 1
=====================================
Write number: 316
Temperature: 1.300000
Total energy: -485.982101 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -485.982101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -486.521501 (E_RNA)
where:
Base-Base interactions energy: -339.547
where: short stacking energy: -128.793
Base-Backbone interact. energy: -0.043
local terms energy: -146.931725
where:
bonds (distance) C4'-P energy: -15.087
bonds (distance) P-C4' energy: -32.693
flat angles C4'-P-C4' energy: -31.242
flat angles P-C4'-P energy: -26.274
tors. eta vs tors. theta energy: -41.636
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: 316
Temperature: 1.350000
Total energy: -415.064985 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -415.064985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -420.924368 (E_RNA)
where:
Base-Base interactions energy: -313.987
where: short stacking energy: -113.324
Base-Backbone interact. energy: 0.382
local terms energy: -107.319006
where:
bonds (distance) C4'-P energy: -15.127
bonds (distance) P-C4' energy: -26.585
flat angles C4'-P-C4' energy: -21.981
flat angles P-C4'-P energy: -13.915
tors. eta vs tors. theta energy: -29.712
Dist. restrs. and SS energy: 5.859 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 317
Temperature: 0.900000
Total energy: -558.609394 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.609394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.775645 (E_RNA)
where:
Base-Base interactions energy: -397.031
where: short stacking energy: -155.902
Base-Backbone interact. energy: -0.003
local terms energy: -161.741509
where:
bonds (distance) C4'-P energy: -28.325
bonds (distance) P-C4' energy: -28.365
flat angles C4'-P-C4' energy: -32.227
flat angles P-C4'-P energy: -21.784
tors. eta vs tors. theta energy: -51.040
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: 317
Temperature: 0.950000
Total energy: -554.238538 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.238538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.652414 (E_RNA)
where:
Base-Base interactions energy: -397.769
where: short stacking energy: -156.310
Base-Backbone interact. energy: -0.000
local terms energy: -156.882766
where:
bonds (distance) C4'-P energy: -20.741
bonds (distance) P-C4' energy: -28.960
flat angles C4'-P-C4' energy: -34.530
flat angles P-C4'-P energy: -23.256
tors. eta vs tors. theta energy: -49.396
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: 3, replica: 5
=====================================
Write number: 317
Temperature: 1.000000
Total energy: -549.070369 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.070369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.516198 (E_RNA)
where:
Base-Base interactions energy: -396.629
where: short stacking energy: -161.008
Base-Backbone interact. energy: -0.123
local terms energy: -152.883793
where:
bonds (distance) C4'-P energy: -26.343
bonds (distance) P-C4' energy: -23.818
flat angles C4'-P-C4' energy: -28.504
flat angles P-C4'-P energy: -26.715
tors. eta vs tors. theta energy: -47.503
Dist. restrs. and SS energy: 0.446 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.120 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 317
Temperature: 1.050000
Total energy: -537.449035 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.449035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.777473 (E_RNA)
where:
Base-Base interactions energy: -383.762
where: short stacking energy: -149.707
Base-Backbone interact. energy: -0.538
local terms energy: -153.476974
where:
bonds (distance) C4'-P energy: -27.588
bonds (distance) P-C4' energy: -27.203
flat angles C4'-P-C4' energy: -30.805
flat angles P-C4'-P energy: -22.549
tors. eta vs tors. theta energy: -45.331
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: 9
=====================================
Write number: 317
Temperature: 1.100000
Total energy: -510.015339 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.015339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.098905 (E_RNA)
where:
Base-Base interactions energy: -370.517
where: short stacking energy: -132.762
Base-Backbone interact. energy: -0.164
local terms energy: -139.417879
where:
bonds (distance) C4'-P energy: -17.980
bonds (distance) P-C4' energy: -28.447
flat angles C4'-P-C4' energy: -29.808
flat angles P-C4'-P energy: -21.081
tors. eta vs tors. theta energy: -42.102
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: 10
=====================================
Write number: 317
Temperature: 1.150000
Total energy: -511.444615 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.444615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.991476 (E_RNA)
where:
Base-Base interactions energy: -372.711
where: short stacking energy: -151.407
Base-Backbone interact. energy: -0.965
local terms energy: -139.988367
where:
bonds (distance) C4'-P energy: -24.984
bonds (distance) P-C4' energy: -26.331
flat angles C4'-P-C4' energy: -31.183
flat angles P-C4'-P energy: -11.499
tors. eta vs tors. theta energy: -45.991
Dist. restrs. and SS energy: 0.547 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.674 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 317
Temperature: 1.200000
Total energy: -519.011131 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.011131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.323155 (E_RNA)
where:
Base-Base interactions energy: -375.740
where: short stacking energy: -148.259
Base-Backbone interact. energy: 0.626
local terms energy: -144.208785
where:
bonds (distance) C4'-P energy: -23.907
bonds (distance) P-C4' energy: -18.745
flat angles C4'-P-C4' energy: -27.293
flat angles P-C4'-P energy: -23.932
tors. eta vs tors. theta energy: -50.333
Dist. restrs. and SS energy: 0.312 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 317
Temperature: 1.250000
Total energy: -498.713706 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -498.713706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.027779 (E_RNA)
where:
Base-Base interactions energy: -362.385
where: short stacking energy: -137.071
Base-Backbone interact. energy: -0.577
local terms energy: -136.065638
where:
bonds (distance) C4'-P energy: -19.842
bonds (distance) P-C4' energy: -23.980
flat angles C4'-P-C4' energy: -27.880
flat angles P-C4'-P energy: -21.005
tors. eta vs tors. theta energy: -43.359
Dist. restrs. and SS energy: 0.314 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 317
Temperature: 1.300000
Total energy: -496.740780 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -496.740780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -497.371752 (E_RNA)
where:
Base-Base interactions energy: -357.291
where: short stacking energy: -132.857
Base-Backbone interact. energy: 0.004
local terms energy: -140.085107
where:
bonds (distance) C4'-P energy: -13.754
bonds (distance) P-C4' energy: -27.515
flat angles C4'-P-C4' energy: -29.250
flat angles P-C4'-P energy: -24.831
tors. eta vs tors. theta energy: -44.734
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: 8
=====================================
Write number: 317
Temperature: 1.350000
Total energy: -413.920129 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -413.920129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -418.532139 (E_RNA)
where:
Base-Base interactions energy: -300.443
where: short stacking energy: -107.052
Base-Backbone interact. energy: -0.022
local terms energy: -118.927390
where:
bonds (distance) C4'-P energy: -26.284
bonds (distance) P-C4' energy: -25.128
flat angles C4'-P-C4' energy: -26.053
flat angles P-C4'-P energy: -15.109
tors. eta vs tors. theta energy: -26.354
Dist. restrs. and SS energy: 4.612 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.860 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 318
Temperature: 0.900000
Total energy: -566.112278 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -566.112278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -566.171451 (E_RNA)
where:
Base-Base interactions energy: -396.418
where: short stacking energy: -155.821
Base-Backbone interact. energy: -0.009
local terms energy: -169.744242
where:
bonds (distance) C4'-P energy: -30.975
bonds (distance) P-C4' energy: -28.319
flat angles C4'-P-C4' energy: -36.842
flat angles P-C4'-P energy: -25.952
tors. eta vs tors. theta energy: -47.656
Dist. restrs. and SS energy: 0.059 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 318
Temperature: 0.950000
Total energy: -554.330636 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.330636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.871384 (E_RNA)
where:
Base-Base interactions energy: -394.744
where: short stacking energy: -156.563
Base-Backbone interact. energy: -0.012
local terms energy: -160.115000
where:
bonds (distance) C4'-P energy: -24.271
bonds (distance) P-C4' energy: -27.468
flat angles C4'-P-C4' energy: -33.586
flat angles P-C4'-P energy: -27.051
tors. eta vs tors. theta energy: -47.739
Dist. restrs. and SS energy: 0.541 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 318
Temperature: 1.000000
Total energy: -545.413240 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.413240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.595453 (E_RNA)
where:
Base-Base interactions energy: -386.811
where: short stacking energy: -152.608
Base-Backbone interact. energy: -0.084
local terms energy: -158.700357
where:
bonds (distance) C4'-P energy: -23.737
bonds (distance) P-C4' energy: -32.387
flat angles C4'-P-C4' energy: -31.708
flat angles P-C4'-P energy: -25.671
tors. eta vs tors. theta energy: -45.197
Dist. restrs. and SS energy: 0.182 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 318
Temperature: 1.050000
Total energy: -546.076719 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.076719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.217720 (E_RNA)
where:
Base-Base interactions energy: -397.107
where: short stacking energy: -160.545
Base-Backbone interact. energy: -0.468
local terms energy: -148.642514
where:
bonds (distance) C4'-P energy: -25.403
bonds (distance) P-C4' energy: -18.593
flat angles C4'-P-C4' energy: -32.773
flat angles P-C4'-P energy: -22.429
tors. eta vs tors. theta energy: -49.444
Dist. restrs. and SS energy: 0.141 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 318
Temperature: 1.100000
Total energy: -526.741579 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.741579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.254040 (E_RNA)
where:
Base-Base interactions energy: -381.125
where: short stacking energy: -148.696
Base-Backbone interact. energy: -0.590
local terms energy: -145.539264
where:
bonds (distance) C4'-P energy: -22.133
bonds (distance) P-C4' energy: -23.614
flat angles C4'-P-C4' energy: -34.860
flat angles P-C4'-P energy: -17.742
tors. eta vs tors. theta energy: -47.191
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: 9
=====================================
Write number: 318
Temperature: 1.150000
Total energy: -512.838527 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.838527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.011841 (E_RNA)
where:
Base-Base interactions energy: -377.635
where: short stacking energy: -146.185
Base-Backbone interact. energy: -0.044
local terms energy: -135.333080
where:
bonds (distance) C4'-P energy: -15.234
bonds (distance) P-C4' energy: -22.870
flat angles C4'-P-C4' energy: -31.586
flat angles P-C4'-P energy: -21.210
tors. eta vs tors. theta energy: -44.433
Dist. restrs. and SS energy: 0.173 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 318
Temperature: 1.200000
Total energy: -506.912068 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.912068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.111891 (E_RNA)
where:
Base-Base interactions energy: -360.998
where: short stacking energy: -133.286
Base-Backbone interact. energy: -0.011
local terms energy: -146.102773
where:
bonds (distance) C4'-P energy: -23.350
bonds (distance) P-C4' energy: -26.702
flat angles C4'-P-C4' energy: -28.148
flat angles P-C4'-P energy: -25.057
tors. eta vs tors. theta energy: -42.845
Dist. restrs. and SS energy: 0.200 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 318
Temperature: 1.250000
Total energy: -512.852410 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.852410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.330896 (E_RNA)
where:
Base-Base interactions energy: -377.374
where: short stacking energy: -149.762
Base-Backbone interact. energy: -0.024
local terms energy: -135.932930
where:
bonds (distance) C4'-P energy: -23.657
bonds (distance) P-C4' energy: -19.314
flat angles C4'-P-C4' energy: -30.281
flat angles P-C4'-P energy: -17.210
tors. eta vs tors. theta energy: -45.470
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: 6
=====================================
Write number: 318
Temperature: 1.300000
Total energy: -501.543242 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.543242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.784663 (E_RNA)
where:
Base-Base interactions energy: -368.152
where: short stacking energy: -143.397
Base-Backbone interact. energy: 0.589
local terms energy: -134.221436
where:
bonds (distance) C4'-P energy: -23.167
bonds (distance) P-C4' energy: -22.701
flat angles C4'-P-C4' energy: -26.736
flat angles P-C4'-P energy: -19.606
tors. eta vs tors. theta energy: -42.011
Dist. restrs. and SS energy: 0.241 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 318
Temperature: 1.350000
Total energy: -419.913918 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -419.913918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -428.062744 (E_RNA)
where:
Base-Base interactions energy: -298.813
where: short stacking energy: -117.327
Base-Backbone interact. energy: -0.137
local terms energy: -129.112731
where:
bonds (distance) C4'-P energy: -26.982
bonds (distance) P-C4' energy: -27.885
flat angles C4'-P-C4' energy: -20.954
flat angles P-C4'-P energy: -13.732
tors. eta vs tors. theta energy: -39.559
Dist. restrs. and SS energy: 8.149 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 319
Temperature: 0.900000
Total energy: -561.947346 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.947346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.226359 (E_RNA)
where:
Base-Base interactions energy: -396.763
where: short stacking energy: -160.918
Base-Backbone interact. energy: -0.003
local terms energy: -165.461104
where:
bonds (distance) C4'-P energy: -27.932
bonds (distance) P-C4' energy: -29.524
flat angles C4'-P-C4' energy: -30.963
flat angles P-C4'-P energy: -27.022
tors. eta vs tors. theta energy: -50.019
Dist. restrs. and SS energy: 0.279 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 319
Temperature: 0.950000
Total energy: -550.614409 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.614409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.868019 (E_RNA)
where:
Base-Base interactions energy: -389.172
where: short stacking energy: -155.306
Base-Backbone interact. energy: -0.284
local terms energy: -161.411146
where:
bonds (distance) C4'-P energy: -29.149
bonds (distance) P-C4' energy: -27.770
flat angles C4'-P-C4' energy: -35.015
flat angles P-C4'-P energy: -23.385
tors. eta vs tors. theta energy: -46.092
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: 3
=====================================
Write number: 319
Temperature: 1.000000
Total energy: -546.450050 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.450050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.644952 (E_RNA)
where:
Base-Base interactions energy: -386.664
where: short stacking energy: -148.658
Base-Backbone interact. energy: -0.002
local terms energy: -159.979324
where:
bonds (distance) C4'-P energy: -29.359
bonds (distance) P-C4' energy: -28.776
flat angles C4'-P-C4' energy: -30.820
flat angles P-C4'-P energy: -23.498
tors. eta vs tors. theta energy: -47.526
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: 5
=====================================
Write number: 319
Temperature: 1.050000
Total energy: -550.714686 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.714686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.111322 (E_RNA)
where:
Base-Base interactions energy: -398.436
where: short stacking energy: -160.873
Base-Backbone interact. energy: -0.296
local terms energy: -152.379691
where:
bonds (distance) C4'-P energy: -25.000
bonds (distance) P-C4' energy: -22.948
flat angles C4'-P-C4' energy: -32.326
flat angles P-C4'-P energy: -23.910
tors. eta vs tors. theta energy: -48.196
Dist. restrs. and SS energy: 0.397 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 319
Temperature: 1.100000
Total energy: -541.903887 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.903887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.233642 (E_RNA)
where:
Base-Base interactions energy: -388.888
where: short stacking energy: -152.718
Base-Backbone interact. energy: -0.002
local terms energy: -153.344288
where:
bonds (distance) C4'-P energy: -25.420
bonds (distance) P-C4' energy: -30.753
flat angles C4'-P-C4' energy: -29.365
flat angles P-C4'-P energy: -22.288
tors. eta vs tors. theta energy: -45.518
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: 6, replica: 1
=====================================
Write number: 319
Temperature: 1.150000
Total energy: -514.115709 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.115709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.278077 (E_RNA)
where:
Base-Base interactions energy: -372.684
where: short stacking energy: -139.947
Base-Backbone interact. energy: -0.128
local terms energy: -141.466297
where:
bonds (distance) C4'-P energy: -20.421
bonds (distance) P-C4' energy: -23.766
flat angles C4'-P-C4' energy: -32.527
flat angles P-C4'-P energy: -20.801
tors. eta vs tors. theta energy: -43.952
Dist. restrs. and SS energy: 0.162 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 319
Temperature: 1.200000
Total energy: -503.348467 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.348467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.609597 (E_RNA)
where:
Base-Base interactions energy: -366.083
where: short stacking energy: -139.105
Base-Backbone interact. energy: -0.005
local terms energy: -137.521730
where:
bonds (distance) C4'-P energy: -24.734
bonds (distance) P-C4' energy: -27.393
flat angles C4'-P-C4' energy: -21.392
flat angles P-C4'-P energy: -19.253
tors. eta vs tors. theta energy: -44.749
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: 6
=====================================
Write number: 319
Temperature: 1.250000
Total energy: -498.872357 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -498.872357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.104529 (E_RNA)
where:
Base-Base interactions energy: -364.225
where: short stacking energy: -139.849
Base-Backbone interact. energy: -0.316
local terms energy: -134.563993
where:
bonds (distance) C4'-P energy: -23.431
bonds (distance) P-C4' energy: -16.866
flat angles C4'-P-C4' energy: -25.674
flat angles P-C4'-P energy: -24.259
tors. eta vs tors. theta energy: -44.333
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: 2
=====================================
Write number: 319
Temperature: 1.300000
Total energy: -494.479678 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -494.479678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -494.627799 (E_RNA)
where:
Base-Base interactions energy: -361.423
where: short stacking energy: -129.614
Base-Backbone interact. energy: -0.003
local terms energy: -133.202089
where:
bonds (distance) C4'-P energy: -27.431
bonds (distance) P-C4' energy: -17.182
flat angles C4'-P-C4' energy: -25.490
flat angles P-C4'-P energy: -19.884
tors. eta vs tors. theta energy: -43.215
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: 10, replica: 8
=====================================
Write number: 319
Temperature: 1.350000
Total energy: -428.310087 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -428.310087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -432.624906 (E_RNA)
where:
Base-Base interactions energy: -314.757
where: short stacking energy: -118.341
Base-Backbone interact. energy: 1.327
local terms energy: -119.194588
where:
bonds (distance) C4'-P energy: -19.677
bonds (distance) P-C4' energy: -18.696
flat angles C4'-P-C4' energy: -27.609
flat angles P-C4'-P energy: -21.136
tors. eta vs tors. theta energy: -32.076
Dist. restrs. and SS energy: 4.315 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 320
Temperature: 0.900000
Total energy: -567.183685 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -567.183685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -567.284360 (E_RNA)
where:
Base-Base interactions energy: -407.063
where: short stacking energy: -166.780
Base-Backbone interact. energy: -0.240
local terms energy: -159.981785
where:
bonds (distance) C4'-P energy: -26.740
bonds (distance) P-C4' energy: -25.256
flat angles C4'-P-C4' energy: -32.203
flat angles P-C4'-P energy: -24.209
tors. eta vs tors. theta energy: -51.573
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: 7
=====================================
Write number: 320
Temperature: 0.950000
Total energy: -553.694009 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.694009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.056030 (E_RNA)
where:
Base-Base interactions energy: -404.255
where: short stacking energy: -160.795
Base-Backbone interact. energy: -0.004
local terms energy: -150.870678
where:
bonds (distance) C4'-P energy: -30.146
bonds (distance) P-C4' energy: -29.687
flat angles C4'-P-C4' energy: -24.139
flat angles P-C4'-P energy: -19.639
tors. eta vs tors. theta energy: -47.259
Dist. restrs. and SS energy: 0.362 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.073 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 320
Temperature: 1.000000
Total energy: -544.642542 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.642542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.193506 (E_RNA)
where:
Base-Base interactions energy: -387.715
where: short stacking energy: -153.010
Base-Backbone interact. energy: -0.257
local terms energy: -157.221031
where:
bonds (distance) C4'-P energy: -27.722
bonds (distance) P-C4' energy: -29.254
flat angles C4'-P-C4' energy: -28.316
flat angles P-C4'-P energy: -24.786
tors. eta vs tors. theta energy: -47.144
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: 4, replica: 5
=====================================
Write number: 320
Temperature: 1.050000
Total energy: -533.111880 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.111880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.379783 (E_RNA)
where:
Base-Base interactions energy: -382.868
where: short stacking energy: -147.633
Base-Backbone interact. energy: -1.255
local terms energy: -149.256676
where:
bonds (distance) C4'-P energy: -20.383
bonds (distance) P-C4' energy: -23.008
flat angles C4'-P-C4' energy: -33.457
flat angles P-C4'-P energy: -24.642
tors. eta vs tors. theta energy: -47.766
Dist. restrs. and SS energy: 0.268 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 320
Temperature: 1.100000
Total energy: -530.880984 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.880984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.059928 (E_RNA)
where:
Base-Base interactions energy: -379.483
where: short stacking energy: -146.689
Base-Backbone interact. energy: -0.082
local terms energy: -151.724469
where:
bonds (distance) C4'-P energy: -22.587
bonds (distance) P-C4' energy: -23.113
flat angles C4'-P-C4' energy: -33.844
flat angles P-C4'-P energy: -24.874
tors. eta vs tors. theta energy: -47.307
Dist. restrs. and SS energy: 0.179 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.229 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 320
Temperature: 1.150000
Total energy: -525.910304 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.910304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.157981 (E_RNA)
where:
Base-Base interactions energy: -374.523
where: short stacking energy: -152.285
Base-Backbone interact. energy: -0.002
local terms energy: -151.647329
where:
bonds (distance) C4'-P energy: -28.639
bonds (distance) P-C4' energy: -25.579
flat angles C4'-P-C4' energy: -30.841
flat angles P-C4'-P energy: -19.940
tors. eta vs tors. theta energy: -46.648
Dist. restrs. and SS energy: 0.248 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.015 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 320
Temperature: 1.200000
Total energy: -500.199618 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.199618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.381268 (E_RNA)
where:
Base-Base interactions energy: -374.238
where: short stacking energy: -142.449
Base-Backbone interact. energy: -0.033
local terms energy: -126.111057
where:
bonds (distance) C4'-P energy: -21.713
bonds (distance) P-C4' energy: -21.517
flat angles C4'-P-C4' energy: -22.998
flat angles P-C4'-P energy: -17.138
tors. eta vs tors. theta energy: -42.745
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: 8, replica: 6
=====================================
Write number: 320
Temperature: 1.250000
Total energy: -517.398208 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.398208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.555962 (E_RNA)
where:
Base-Base interactions energy: -361.680
where: short stacking energy: -145.195
Base-Backbone interact. energy: -0.036
local terms energy: -155.839799
where:
bonds (distance) C4'-P energy: -29.312
bonds (distance) P-C4' energy: -29.700
flat angles C4'-P-C4' energy: -33.054
flat angles P-C4'-P energy: -18.718
tors. eta vs tors. theta energy: -45.056
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: 9, replica: 2
=====================================
Write number: 320
Temperature: 1.300000
Total energy: -505.456733 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.456733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.678305 (E_RNA)
where:
Base-Base interactions energy: -370.785
where: short stacking energy: -140.415
Base-Backbone interact. energy: -0.009
local terms energy: -134.884851
where:
bonds (distance) C4'-P energy: -19.179
bonds (distance) P-C4' energy: -17.256
flat angles C4'-P-C4' energy: -30.134
flat angles P-C4'-P energy: -23.613
tors. eta vs tors. theta energy: -44.703
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: 8
=====================================
Write number: 320
Temperature: 1.350000
Total energy: -420.291257 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -420.291257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -424.213026 (E_RNA)
where:
Base-Base interactions energy: -314.116
where: short stacking energy: -117.383
Base-Backbone interact. energy: -0.048
local terms energy: -110.049166
where:
bonds (distance) C4'-P energy: -23.684
bonds (distance) P-C4' energy: -21.744
flat angles C4'-P-C4' energy: -21.989
flat angles P-C4'-P energy: -11.136
tors. eta vs tors. theta energy: -31.496
Dist. restrs. and SS energy: 3.922 (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: 4
=====================================
Write number: 321
Temperature: 0.900000
Total energy: -563.544374 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.544374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.622212 (E_RNA)
where:
Base-Base interactions energy: -401.619
where: short stacking energy: -158.476
Base-Backbone interact. energy: -0.001
local terms energy: -162.002313
where:
bonds (distance) C4'-P energy: -16.723
bonds (distance) P-C4' energy: -32.929
flat angles C4'-P-C4' energy: -35.768
flat angles P-C4'-P energy: -25.230
tors. eta vs tors. theta energy: -51.352
Dist. restrs. and SS energy: 0.078 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 321
Temperature: 0.950000
Total energy: -554.995780 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.995780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.132684 (E_RNA)
where:
Base-Base interactions energy: -394.467
where: short stacking energy: -155.239
Base-Backbone interact. energy: -0.001
local terms energy: -160.665139
where:
bonds (distance) C4'-P energy: -26.830
bonds (distance) P-C4' energy: -24.123
flat angles C4'-P-C4' energy: -34.863
flat angles P-C4'-P energy: -26.951
tors. eta vs tors. theta energy: -47.898
Dist. restrs. and SS energy: 0.137 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 321
Temperature: 1.000000
Total energy: -552.001136 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.001136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.279246 (E_RNA)
where:
Base-Base interactions energy: -390.927
where: short stacking energy: -152.879
Base-Backbone interact. energy: -0.031
local terms energy: -161.321167
where:
bonds (distance) C4'-P energy: -27.593
bonds (distance) P-C4' energy: -30.420
flat angles C4'-P-C4' energy: -28.422
flat angles P-C4'-P energy: -25.616
tors. eta vs tors. theta energy: -49.271
Dist. restrs. and SS energy: 0.278 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 321
Temperature: 1.050000
Total energy: -541.730341 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.730341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.896784 (E_RNA)
where:
Base-Base interactions energy: -398.920
where: short stacking energy: -159.417
Base-Backbone interact. energy: -0.334
local terms energy: -142.848163
where:
bonds (distance) C4'-P energy: -18.237
bonds (distance) P-C4' energy: -16.425
flat angles C4'-P-C4' energy: -33.846
flat angles P-C4'-P energy: -24.009
tors. eta vs tors. theta energy: -50.331
Dist. restrs. and SS energy: 0.166 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.206 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 321
Temperature: 1.100000
Total energy: -522.334495 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.334495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.769775 (E_RNA)
where:
Base-Base interactions energy: -363.557
where: short stacking energy: -140.635
Base-Backbone interact. energy: -0.317
local terms energy: -158.896013
where:
bonds (distance) C4'-P energy: -29.186
bonds (distance) P-C4' energy: -28.745
flat angles C4'-P-C4' energy: -32.079
flat angles P-C4'-P energy: -21.483
tors. eta vs tors. theta energy: -47.403
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: 9
=====================================
Write number: 321
Temperature: 1.150000
Total energy: -499.100502 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.100502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.481106 (E_RNA)
where:
Base-Base interactions energy: -358.090
where: short stacking energy: -139.341
Base-Backbone interact. energy: 0.708
local terms energy: -142.098494
where:
bonds (distance) C4'-P energy: -29.232
bonds (distance) P-C4' energy: -25.385
flat angles C4'-P-C4' energy: -26.599
flat angles P-C4'-P energy: -18.059
tors. eta vs tors. theta energy: -42.822
Dist. restrs. and SS energy: 0.381 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 321
Temperature: 1.200000
Total energy: -498.521285 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -498.521285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.321579 (E_RNA)
where:
Base-Base interactions energy: -351.484
where: short stacking energy: -137.063
Base-Backbone interact. energy: -0.240
local terms energy: -147.597755
where:
bonds (distance) C4'-P energy: -22.379
bonds (distance) P-C4' energy: -30.728
flat angles C4'-P-C4' energy: -33.392
flat angles P-C4'-P energy: -20.120
tors. eta vs tors. theta energy: -40.978
Dist. restrs. and SS energy: 0.800 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 321
Temperature: 1.250000
Total energy: -515.934498 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.934498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.115947 (E_RNA)
where:
Base-Base interactions energy: -373.349
where: short stacking energy: -148.162
Base-Backbone interact. energy: -0.216
local terms energy: -142.551286
where:
bonds (distance) C4'-P energy: -24.856
bonds (distance) P-C4' energy: -25.337
flat angles C4'-P-C4' energy: -31.029
flat angles P-C4'-P energy: -19.878
tors. eta vs tors. theta energy: -41.451
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: 9, replica: 6
=====================================
Write number: 321
Temperature: 1.300000
Total energy: -486.842446 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -486.842446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -487.176828 (E_RNA)
where:
Base-Base interactions energy: -342.205
where: short stacking energy: -127.791
Base-Backbone interact. energy: -0.103
local terms energy: -144.868410
where:
bonds (distance) C4'-P energy: -27.997
bonds (distance) P-C4' energy: -22.558
flat angles C4'-P-C4' energy: -32.837
flat angles P-C4'-P energy: -22.684
tors. eta vs tors. theta energy: -38.793
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: 8
=====================================
Write number: 321
Temperature: 1.350000
Total energy: -400.396589 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -400.396589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -403.159714 (E_RNA)
where:
Base-Base interactions energy: -287.182
where: short stacking energy: -94.252
Base-Backbone interact. energy: 1.543
local terms energy: -117.521517
where:
bonds (distance) C4'-P energy: -25.946
bonds (distance) P-C4' energy: -28.290
flat angles C4'-P-C4' energy: -22.791
flat angles P-C4'-P energy: -9.891
tors. eta vs tors. theta energy: -30.604
Dist. restrs. and SS energy: 2.763 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 322
Temperature: 0.900000
Total energy: -559.130552 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.130552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.242903 (E_RNA)
where:
Base-Base interactions energy: -391.296
where: short stacking energy: -148.255
Base-Backbone interact. energy: -0.030
local terms energy: -167.917261
where:
bonds (distance) C4'-P energy: -31.599
bonds (distance) P-C4' energy: -26.987
flat angles C4'-P-C4' energy: -35.252
flat angles P-C4'-P energy: -26.205
tors. eta vs tors. theta energy: -47.874
Dist. restrs. and SS energy: 0.112 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 322
Temperature: 0.950000
Total energy: -565.002740 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.002740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.269996 (E_RNA)
where:
Base-Base interactions energy: -398.874
where: short stacking energy: -161.329
Base-Backbone interact. energy: -0.003
local terms energy: -166.392712
where:
bonds (distance) C4'-P energy: -31.767
bonds (distance) P-C4' energy: -28.438
flat angles C4'-P-C4' energy: -32.995
flat angles P-C4'-P energy: -21.537
tors. eta vs tors. theta energy: -51.656
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: 7
=====================================
Write number: 322
Temperature: 1.000000
Total energy: -545.634326 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.634326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.800015 (E_RNA)
where:
Base-Base interactions energy: -392.164
where: short stacking energy: -158.589
Base-Backbone interact. energy: -0.001
local terms energy: -153.634598
where:
bonds (distance) C4'-P energy: -24.232
bonds (distance) P-C4' energy: -26.160
flat angles C4'-P-C4' energy: -32.721
flat angles P-C4'-P energy: -20.411
tors. eta vs tors. theta energy: -50.112
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: 1
=====================================
Write number: 322
Temperature: 1.050000
Total energy: -555.419163 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.419163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.464997 (E_RNA)
where:
Base-Base interactions energy: -392.662
where: short stacking energy: -152.798
Base-Backbone interact. energy: -0.000
local terms energy: -163.402658
where:
bonds (distance) C4'-P energy: -27.893
bonds (distance) P-C4' energy: -27.878
flat angles C4'-P-C4' energy: -32.274
flat angles P-C4'-P energy: -25.150
tors. eta vs tors. theta energy: -50.207
Dist. restrs. and SS energy: 0.046 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.600 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 322
Temperature: 1.100000
Total energy: -520.700149 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.700149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.791394 (E_RNA)
where:
Base-Base interactions energy: -380.463
where: short stacking energy: -145.737
Base-Backbone interact. energy: -0.081
local terms energy: -140.553901
where:
bonds (distance) C4'-P energy: -23.203
bonds (distance) P-C4' energy: -23.686
flat angles C4'-P-C4' energy: -26.456
flat angles P-C4'-P energy: -21.511
tors. eta vs tors. theta energy: -45.698
Dist. restrs. and SS energy: 0.091 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.307 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 322
Temperature: 1.150000
Total energy: -526.588004 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.588004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.351919 (E_RNA)
where:
Base-Base interactions energy: -377.497
where: short stacking energy: -148.953
Base-Backbone interact. energy: -0.002
local terms energy: -149.852673
where:
bonds (distance) C4'-P energy: -18.072
bonds (distance) P-C4' energy: -26.219
flat angles C4'-P-C4' energy: -33.520
flat angles P-C4'-P energy: -21.940
tors. eta vs tors. theta energy: -50.102
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: 322
Temperature: 1.200000
Total energy: -508.760660 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.760660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.713452 (E_RNA)
where:
Base-Base interactions energy: -364.568
where: short stacking energy: -141.391
Base-Backbone interact. energy: -0.258
local terms energy: -144.887531
where:
bonds (distance) C4'-P energy: -18.021
bonds (distance) P-C4' energy: -25.464
flat angles C4'-P-C4' energy: -31.076
flat angles P-C4'-P energy: -22.029
tors. eta vs tors. theta energy: -48.297
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: 8, replica: 10
=====================================
Write number: 322
Temperature: 1.250000
Total energy: -503.090298 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.090298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.034895 (E_RNA)
where:
Base-Base interactions energy: -359.859
where: short stacking energy: -141.955
Base-Backbone interact. energy: -0.129
local terms energy: -144.047292
where:
bonds (distance) C4'-P energy: -29.617
bonds (distance) P-C4' energy: -23.360
flat angles C4'-P-C4' energy: -24.742
flat angles P-C4'-P energy: -19.946
tors. eta vs tors. theta energy: -46.382
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: 9, replica: 6
=====================================
Write number: 322
Temperature: 1.300000
Total energy: -492.851714 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -492.851714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -493.124596 (E_RNA)
where:
Base-Base interactions energy: -353.892
where: short stacking energy: -126.488
Base-Backbone interact. energy: -0.224
local terms energy: -139.009409
where:
bonds (distance) C4'-P energy: -24.294
bonds (distance) P-C4' energy: -31.642
flat angles C4'-P-C4' energy: -19.324
flat angles P-C4'-P energy: -22.985
tors. eta vs tors. theta energy: -40.765
Dist. restrs. and SS energy: 0.273 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 322
Temperature: 1.350000
Total energy: -412.627827 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -412.627827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -415.420578 (E_RNA)
where:
Base-Base interactions energy: -291.950
where: short stacking energy: -106.382
Base-Backbone interact. energy: 1.346
local terms energy: -124.816305
where:
bonds (distance) C4'-P energy: -25.473
bonds (distance) P-C4' energy: -22.784
flat angles C4'-P-C4' energy: -30.488
flat angles P-C4'-P energy: -14.711
tors. eta vs tors. theta energy: -31.360
Dist. restrs. and SS energy: 2.793 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 323
Temperature: 0.900000
Total energy: -563.673690 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.673690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.908992 (E_RNA)
where:
Base-Base interactions energy: -406.892
where: short stacking energy: -165.203
Base-Backbone interact. energy: -0.002
local terms energy: -157.014874
where:
bonds (distance) C4'-P energy: -28.730
bonds (distance) P-C4' energy: -24.223
flat angles C4'-P-C4' energy: -32.606
flat angles P-C4'-P energy: -23.865
tors. eta vs tors. theta energy: -47.591
Dist. restrs. and SS energy: 0.235 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 323
Temperature: 0.950000
Total energy: -558.194993 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.194993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.376629 (E_RNA)
where:
Base-Base interactions energy: -391.353
where: short stacking energy: -152.109
Base-Backbone interact. energy: -0.001
local terms energy: -167.511266
where:
bonds (distance) C4'-P energy: -30.573
bonds (distance) P-C4' energy: -29.092
flat angles C4'-P-C4' energy: -34.273
flat angles P-C4'-P energy: -25.743
tors. eta vs tors. theta energy: -47.831
Dist. restrs. and SS energy: 0.182 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.489 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 323
Temperature: 1.000000
Total energy: -544.178904 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.178904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.571115 (E_RNA)
where:
Base-Base interactions energy: -392.844
where: short stacking energy: -156.602
Base-Backbone interact. energy: -0.004
local terms energy: -151.722863
where:
bonds (distance) C4'-P energy: -26.631
bonds (distance) P-C4' energy: -24.520
flat angles C4'-P-C4' energy: -30.936
flat angles P-C4'-P energy: -21.499
tors. eta vs tors. theta energy: -48.137
Dist. restrs. and SS energy: 0.392 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 323
Temperature: 1.050000
Total energy: -545.398065 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.398065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.794435 (E_RNA)
where:
Base-Base interactions energy: -384.214
where: short stacking energy: -155.362
Base-Backbone interact. energy: -0.000
local terms energy: -161.699193
where:
bonds (distance) C4'-P energy: -21.483
bonds (distance) P-C4' energy: -30.746
flat angles C4'-P-C4' energy: -32.824
flat angles P-C4'-P energy: -25.007
tors. eta vs tors. theta energy: -51.638
Dist. restrs. and SS energy: 0.396 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.120 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 323
Temperature: 1.100000
Total energy: -528.640517 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.640517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.826804 (E_RNA)
where:
Base-Base interactions energy: -367.420
where: short stacking energy: -135.025
Base-Backbone interact. energy: -0.003
local terms energy: -161.403078
where:
bonds (distance) C4'-P energy: -30.401
bonds (distance) P-C4' energy: -25.139
flat angles C4'-P-C4' energy: -32.122
flat angles P-C4'-P energy: -28.239
tors. eta vs tors. theta energy: -45.503
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: 2
=====================================
Write number: 323
Temperature: 1.150000
Total energy: -525.806852 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.806852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.053961 (E_RNA)
where:
Base-Base interactions energy: -375.212
where: short stacking energy: -147.959
Base-Backbone interact. energy: -0.067
local terms energy: -150.774372
where:
bonds (distance) C4'-P energy: -24.501
bonds (distance) P-C4' energy: -30.950
flat angles C4'-P-C4' energy: -22.046
flat angles P-C4'-P energy: -27.631
tors. eta vs tors. theta energy: -45.647
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: 5
=====================================
Write number: 323
Temperature: 1.200000
Total energy: -517.722348 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.722348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.897787 (E_RNA)
where:
Base-Base interactions energy: -381.568
where: short stacking energy: -147.576
Base-Backbone interact. energy: -0.001
local terms energy: -136.430342
where:
bonds (distance) C4'-P energy: -21.832
bonds (distance) P-C4' energy: -18.296
flat angles C4'-P-C4' energy: -28.664
flat angles P-C4'-P energy: -22.452
tors. eta vs tors. theta energy: -45.186
Dist. restrs. and SS energy: 0.175 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.102 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 323
Temperature: 1.250000
Total energy: -497.903449 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -497.903449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -498.346274 (E_RNA)
where:
Base-Base interactions energy: -359.735
where: short stacking energy: -142.170
Base-Backbone interact. energy: -0.002
local terms energy: -138.608685
where:
bonds (distance) C4'-P energy: -17.495
bonds (distance) P-C4' energy: -26.733
flat angles C4'-P-C4' energy: -30.062
flat angles P-C4'-P energy: -23.028
tors. eta vs tors. theta energy: -41.291
Dist. restrs. and SS energy: 0.443 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 323
Temperature: 1.300000
Total energy: -475.447261 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -475.447261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -476.437931 (E_RNA)
where:
Base-Base interactions energy: -336.417
where: short stacking energy: -122.686
Base-Backbone interact. energy: -0.030
local terms energy: -140.358494
where:
bonds (distance) C4'-P energy: -28.305
bonds (distance) P-C4' energy: -29.263
flat angles C4'-P-C4' energy: -25.350
flat angles P-C4'-P energy: -17.048
tors. eta vs tors. theta energy: -40.393
Dist. restrs. and SS energy: 0.991 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.367 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 323
Temperature: 1.350000
Total energy: -409.840670 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -409.840670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -411.257906 (E_RNA)
where:
Base-Base interactions energy: -302.164
where: short stacking energy: -112.920
Base-Backbone interact. energy: 0.479
local terms energy: -109.572784
where:
bonds (distance) C4'-P energy: -19.686
bonds (distance) P-C4' energy: -24.101
flat angles C4'-P-C4' energy: -24.610
flat angles P-C4'-P energy: -12.854
tors. eta vs tors. theta energy: -28.322
Dist. restrs. and SS energy: 1.417 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 324
Temperature: 0.900000
Total energy: -555.454807 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.454807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.733539 (E_RNA)
where:
Base-Base interactions energy: -395.500
where: short stacking energy: -152.752
Base-Backbone interact. energy: -0.002
local terms energy: -160.231410
where:
bonds (distance) C4'-P energy: -28.897
bonds (distance) P-C4' energy: -28.486
flat angles C4'-P-C4' energy: -29.935
flat angles P-C4'-P energy: -25.558
tors. eta vs tors. theta energy: -47.355
Dist. restrs. and SS energy: 0.279 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 324
Temperature: 0.950000
Total energy: -555.128747 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.128747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.398743 (E_RNA)
where:
Base-Base interactions energy: -392.754
where: short stacking energy: -156.676
Base-Backbone interact. energy: -0.004
local terms energy: -162.639843
where:
bonds (distance) C4'-P energy: -27.477
bonds (distance) P-C4' energy: -29.467
flat angles C4'-P-C4' energy: -30.708
flat angles P-C4'-P energy: -25.243
tors. eta vs tors. theta energy: -49.745
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: 4
=====================================
Write number: 324
Temperature: 1.000000
Total energy: -545.735627 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.735627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.615404 (E_RNA)
where:
Base-Base interactions energy: -383.789
where: short stacking energy: -151.217
Base-Backbone interact. energy: 2.827
local terms energy: -165.652881
where:
bonds (distance) C4'-P energy: -28.629
bonds (distance) P-C4' energy: -30.441
flat angles C4'-P-C4' energy: -32.347
flat angles P-C4'-P energy: -26.488
tors. eta vs tors. theta energy: -47.748
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: 1
=====================================
Write number: 324
Temperature: 1.050000
Total energy: -538.451595 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.451595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.710379 (E_RNA)
where:
Base-Base interactions energy: -393.482
where: short stacking energy: -152.920
Base-Backbone interact. energy: -0.038
local terms energy: -145.190756
where:
bonds (distance) C4'-P energy: -22.602
bonds (distance) P-C4' energy: -22.479
flat angles C4'-P-C4' energy: -35.120
flat angles P-C4'-P energy: -21.047
tors. eta vs tors. theta energy: -43.943
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: 9
=====================================
Write number: 324
Temperature: 1.100000
Total energy: -546.211483 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.211483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.351395 (E_RNA)
where:
Base-Base interactions energy: -393.898
where: short stacking energy: -153.556
Base-Backbone interact. energy: -0.002
local terms energy: -152.451513
where:
bonds (distance) C4'-P energy: -23.953
bonds (distance) P-C4' energy: -25.238
flat angles C4'-P-C4' energy: -33.276
flat angles P-C4'-P energy: -23.788
tors. eta vs tors. theta energy: -46.197
Dist. restrs. and SS energy: 0.140 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 324
Temperature: 1.150000
Total energy: -517.793225 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.793225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.106709 (E_RNA)
where:
Base-Base interactions energy: -380.901
where: short stacking energy: -143.442
Base-Backbone interact. energy: -0.290
local terms energy: -136.915786
where:
bonds (distance) C4'-P energy: -15.557
bonds (distance) P-C4' energy: -23.721
flat angles C4'-P-C4' energy: -27.558
flat angles P-C4'-P energy: -22.832
tors. eta vs tors. theta energy: -47.247
Dist. restrs. and SS energy: 0.313 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 324
Temperature: 1.200000
Total energy: -502.870013 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.870013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.152633 (E_RNA)
where:
Base-Base interactions energy: -366.402
where: short stacking energy: -130.300
Base-Backbone interact. energy: -0.169
local terms energy: -136.582222
where:
bonds (distance) C4'-P energy: -25.555
bonds (distance) P-C4' energy: -21.291
flat angles C4'-P-C4' energy: -30.143
flat angles P-C4'-P energy: -19.003
tors. eta vs tors. theta energy: -40.590
Dist. restrs. and SS energy: 0.283 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 324
Temperature: 1.250000
Total energy: -517.979462 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.979462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.219035 (E_RNA)
where:
Base-Base interactions energy: -372.247
where: short stacking energy: -140.953
Base-Backbone interact. energy: -0.448
local terms energy: -145.523981
where:
bonds (distance) C4'-P energy: -22.697
bonds (distance) P-C4' energy: -29.056
flat angles C4'-P-C4' energy: -28.043
flat angles P-C4'-P energy: -23.088
tors. eta vs tors. theta energy: -42.640
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: 10
=====================================
Write number: 324
Temperature: 1.300000
Total energy: -463.060753 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -463.060753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -463.995658 (E_RNA)
where:
Base-Base interactions energy: -347.206
where: short stacking energy: -123.209
Base-Backbone interact. energy: -0.157
local terms energy: -116.633205
where:
bonds (distance) C4'-P energy: -24.556
bonds (distance) P-C4' energy: -15.290
flat angles C4'-P-C4' energy: -23.717
flat angles P-C4'-P energy: -17.685
tors. eta vs tors. theta energy: -35.385
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: 10, replica: 8
=====================================
Write number: 324
Temperature: 1.350000
Total energy: -411.393622 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -411.393622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -413.909900 (E_RNA)
where:
Base-Base interactions energy: -294.052
where: short stacking energy: -108.020
Base-Backbone interact. energy: -0.817
local terms energy: -119.041151
where:
bonds (distance) C4'-P energy: -20.363
bonds (distance) P-C4' energy: -23.294
flat angles C4'-P-C4' energy: -26.030
flat angles P-C4'-P energy: -17.450
tors. eta vs tors. theta energy: -31.904
Dist. restrs. and SS energy: 2.516 (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: 7
=====================================
Write number: 325
Temperature: 0.900000
Total energy: -562.601612 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.601612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.851956 (E_RNA)
where:
Base-Base interactions energy: -400.489
where: short stacking energy: -159.434
Base-Backbone interact. energy: -0.019
local terms energy: -163.432601
where:
bonds (distance) C4'-P energy: -32.912
bonds (distance) P-C4' energy: -22.838
flat angles C4'-P-C4' energy: -34.102
flat angles P-C4'-P energy: -26.207
tors. eta vs tors. theta energy: -47.373
Dist. restrs. and SS energy: 0.250 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.089 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 325
Temperature: 0.950000
Total energy: -555.279422 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.279422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.612856 (E_RNA)
where:
Base-Base interactions energy: -390.187
where: short stacking energy: -153.991
Base-Backbone interact. energy: -0.007
local terms energy: -165.839432
where:
bonds (distance) C4'-P energy: -24.066
bonds (distance) P-C4' energy: -28.715
flat angles C4'-P-C4' energy: -37.446
flat angles P-C4'-P energy: -23.914
tors. eta vs tors. theta energy: -51.699
Dist. restrs. and SS energy: 0.333 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.420 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 325
Temperature: 1.000000
Total energy: -536.754931 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.754931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.271034 (E_RNA)
where:
Base-Base interactions energy: -391.868
where: short stacking energy: -157.313
Base-Backbone interact. energy: -0.067
local terms energy: -145.336333
where:
bonds (distance) C4'-P energy: -22.123
bonds (distance) P-C4' energy: -25.946
flat angles C4'-P-C4' energy: -30.306
flat angles P-C4'-P energy: -18.062
tors. eta vs tors. theta energy: -48.899
Dist. restrs. and SS energy: 0.516 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 325
Temperature: 1.050000
Total energy: -543.858145 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.858145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.907662 (E_RNA)
where:
Base-Base interactions energy: -394.617
where: short stacking energy: -157.912
Base-Backbone interact. energy: -0.096
local terms energy: -149.195491
where:
bonds (distance) C4'-P energy: -20.203
bonds (distance) P-C4' energy: -25.079
flat angles C4'-P-C4' energy: -29.037
flat angles P-C4'-P energy: -22.735
tors. eta vs tors. theta energy: -52.141
Dist. restrs. and SS energy: 0.050 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 325
Temperature: 1.100000
Total energy: -543.080399 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.080399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.817874 (E_RNA)
where:
Base-Base interactions energy: -378.665
where: short stacking energy: -153.267
Base-Backbone interact. energy: 0.250
local terms energy: -165.403417
where:
bonds (distance) C4'-P energy: -32.503
bonds (distance) P-C4' energy: -28.304
flat angles C4'-P-C4' energy: -30.544
flat angles P-C4'-P energy: -26.931
tors. eta vs tors. theta energy: -47.121
Dist. restrs. and SS energy: 0.737 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 325
Temperature: 1.150000
Total energy: -523.582974 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.582974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.296244 (E_RNA)
where:
Base-Base interactions energy: -380.703
where: short stacking energy: -146.906
Base-Backbone interact. energy: -0.176
local terms energy: -143.416935
where:
bonds (distance) C4'-P energy: -28.429
bonds (distance) P-C4' energy: -28.408
flat angles C4'-P-C4' energy: -25.702
flat angles P-C4'-P energy: -17.239
tors. eta vs tors. theta energy: -43.639
Dist. restrs. and SS energy: 0.713 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 325
Temperature: 1.200000
Total energy: -507.147094 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.147094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.435017 (E_RNA)
where:
Base-Base interactions energy: -371.250
where: short stacking energy: -141.411
Base-Backbone interact. energy: -0.293
local terms energy: -135.892280
where:
bonds (distance) C4'-P energy: -17.370
bonds (distance) P-C4' energy: -21.202
flat angles C4'-P-C4' energy: -29.884
flat angles P-C4'-P energy: -19.880
tors. eta vs tors. theta energy: -47.556
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: 5
=====================================
Write number: 325
Temperature: 1.250000
Total energy: -511.596897 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.596897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.198451 (E_RNA)
where:
Base-Base interactions energy: -367.368
where: short stacking energy: -145.439
Base-Backbone interact. energy: -0.045
local terms energy: -144.785364
where:
bonds (distance) C4'-P energy: -21.850
bonds (distance) P-C4' energy: -26.155
flat angles C4'-P-C4' energy: -32.442
flat angles P-C4'-P energy: -17.812
tors. eta vs tors. theta energy: -46.525
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: 10
=====================================
Write number: 325
Temperature: 1.300000
Total energy: -459.676311 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -459.676311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -460.165028 (E_RNA)
where:
Base-Base interactions energy: -328.825
where: short stacking energy: -122.331
Base-Backbone interact. energy: -0.336
local terms energy: -131.003215
where:
bonds (distance) C4'-P energy: -21.890
bonds (distance) P-C4' energy: -23.244
flat angles C4'-P-C4' energy: -25.537
flat angles P-C4'-P energy: -23.074
tors. eta vs tors. theta energy: -37.258
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: 8
=====================================
Write number: 325
Temperature: 1.350000
Total energy: -438.702487 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -438.702487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -439.488678 (E_RNA)
where:
Base-Base interactions energy: -312.126
where: short stacking energy: -116.863
Base-Backbone interact. energy: -0.892
local terms energy: -126.470624
where:
bonds (distance) C4'-P energy: -20.098
bonds (distance) P-C4' energy: -25.286
flat angles C4'-P-C4' energy: -29.520
flat angles P-C4'-P energy: -16.040
tors. eta vs tors. theta energy: -35.526
Dist. restrs. and SS energy: 0.786 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 326
Temperature: 0.900000
Total energy: -555.907031 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.907031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.847898 (E_RNA)
where:
Base-Base interactions energy: -388.429
where: short stacking energy: -154.355
Base-Backbone interact. energy: -0.015
local terms energy: -168.403854
where:
bonds (distance) C4'-P energy: -27.372
bonds (distance) P-C4' energy: -29.847
flat angles C4'-P-C4' energy: -35.404
flat angles P-C4'-P energy: -25.965
tors. eta vs tors. theta energy: -49.816
Dist. restrs. and SS energy: 0.941 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 326
Temperature: 0.950000
Total energy: -556.236899 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.236899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.365743 (E_RNA)
where:
Base-Base interactions energy: -395.448
where: short stacking energy: -156.657
Base-Backbone interact. energy: 0.054
local terms energy: -161.282316
where:
bonds (distance) C4'-P energy: -26.238
bonds (distance) P-C4' energy: -30.940
flat angles C4'-P-C4' energy: -33.702
flat angles P-C4'-P energy: -22.572
tors. eta vs tors. theta energy: -47.831
Dist. restrs. and SS energy: 0.129 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.310 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 326
Temperature: 1.000000
Total energy: -539.651687 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.651687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.369843 (E_RNA)
where:
Base-Base interactions energy: -393.421
where: short stacking energy: -157.169
Base-Backbone interact. energy: -0.003
local terms energy: -146.946247
where:
bonds (distance) C4'-P energy: -23.117
bonds (distance) P-C4' energy: -24.777
flat angles C4'-P-C4' energy: -29.918
flat angles P-C4'-P energy: -23.722
tors. eta vs tors. theta energy: -45.412
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: 4
=====================================
Write number: 326
Temperature: 1.050000
Total energy: -529.686424 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.686424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.781631 (E_RNA)
where:
Base-Base interactions energy: -374.444
where: short stacking energy: -147.895
Base-Backbone interact. energy: -0.023
local terms energy: -155.315113
where:
bonds (distance) C4'-P energy: -31.236
bonds (distance) P-C4' energy: -26.003
flat angles C4'-P-C4' energy: -26.460
flat angles P-C4'-P energy: -23.484
tors. eta vs tors. theta energy: -48.132
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: 326
Temperature: 1.100000
Total energy: -532.788972 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.788972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.865686 (E_RNA)
where:
Base-Base interactions energy: -393.164
where: short stacking energy: -155.355
Base-Backbone interact. energy: -0.099
local terms energy: -139.920653
where:
bonds (distance) C4'-P energy: -22.777
bonds (distance) P-C4' energy: -17.924
flat angles C4'-P-C4' energy: -30.921
flat angles P-C4'-P energy: -22.417
tors. eta vs tors. theta energy: -45.882
Dist. restrs. and SS energy: 0.077 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.318 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 326
Temperature: 1.150000
Total energy: -514.218259 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.218259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.043207 (E_RNA)
where:
Base-Base interactions energy: -369.788
where: short stacking energy: -143.648
Base-Backbone interact. energy: -0.050
local terms energy: -145.205014
where:
bonds (distance) C4'-P energy: -22.627
bonds (distance) P-C4' energy: -25.552
flat angles C4'-P-C4' energy: -29.630
flat angles P-C4'-P energy: -21.201
tors. eta vs tors. theta energy: -46.194
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: 2
=====================================
Write number: 326
Temperature: 1.200000
Total energy: -518.168054 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.168054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.737915 (E_RNA)
where:
Base-Base interactions energy: -354.670
where: short stacking energy: -137.955
Base-Backbone interact. energy: -0.311
local terms energy: -163.756563
where:
bonds (distance) C4'-P energy: -31.326
bonds (distance) P-C4' energy: -32.095
flat angles C4'-P-C4' energy: -31.205
flat angles P-C4'-P energy: -25.105
tors. eta vs tors. theta energy: -44.025
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: 5
=====================================
Write number: 326
Temperature: 1.250000
Total energy: -509.714279 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.714279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.194457 (E_RNA)
where:
Base-Base interactions energy: -359.623
where: short stacking energy: -133.799
Base-Backbone interact. energy: -0.014
local terms energy: -150.556800
where:
bonds (distance) C4'-P energy: -23.812
bonds (distance) P-C4' energy: -28.872
flat angles C4'-P-C4' energy: -28.015
flat angles P-C4'-P energy: -22.338
tors. eta vs tors. theta energy: -47.521
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: 8
=====================================
Write number: 326
Temperature: 1.300000
Total energy: -447.966547 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -447.966547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -449.783472 (E_RNA)
where:
Base-Base interactions energy: -328.188
where: short stacking energy: -123.515
Base-Backbone interact. energy: 2.765
local terms energy: -124.360453
where:
bonds (distance) C4'-P energy: -27.839
bonds (distance) P-C4' energy: -21.790
flat angles C4'-P-C4' energy: -24.290
flat angles P-C4'-P energy: -15.162
tors. eta vs tors. theta energy: -35.280
Dist. restrs. and SS energy: 1.817 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 326
Temperature: 1.350000
Total energy: -443.142600 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -443.142600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -443.817513 (E_RNA)
where:
Base-Base interactions energy: -331.835
where: short stacking energy: -119.115
Base-Backbone interact. energy: 0.780
local terms energy: -112.762701
where:
bonds (distance) C4'-P energy: -18.856
bonds (distance) P-C4' energy: -23.362
flat angles C4'-P-C4' energy: -22.173
flat angles P-C4'-P energy: -15.155
tors. eta vs tors. theta energy: -33.217
Dist. restrs. and SS energy: 0.675 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 327
Temperature: 0.900000
Total energy: -558.837307 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.837307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.960720 (E_RNA)
where:
Base-Base interactions energy: -398.202
where: short stacking energy: -159.169
Base-Backbone interact. energy: -0.022
local terms energy: -160.735906
where:
bonds (distance) C4'-P energy: -26.119
bonds (distance) P-C4' energy: -27.563
flat angles C4'-P-C4' energy: -31.155
flat angles P-C4'-P energy: -28.082
tors. eta vs tors. theta energy: -47.817
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: 327
Temperature: 0.950000
Total energy: -570.723693 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -570.723693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -570.872683 (E_RNA)
where:
Base-Base interactions energy: -398.470
where: short stacking energy: -153.331
Base-Backbone interact. energy: -0.308
local terms energy: -172.359914
where:
bonds (distance) C4'-P energy: -26.264
bonds (distance) P-C4' energy: -30.113
flat angles C4'-P-C4' energy: -35.613
flat angles P-C4'-P energy: -29.393
tors. eta vs tors. theta energy: -50.978
Dist. restrs. and SS energy: 0.149 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.265 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 327
Temperature: 1.000000
Total energy: -543.857231 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.857231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.090407 (E_RNA)
where:
Base-Base interactions energy: -395.442
where: short stacking energy: -155.309
Base-Backbone interact. energy: -0.329
local terms energy: -148.716817
where:
bonds (distance) C4'-P energy: -22.771
bonds (distance) P-C4' energy: -32.937
flat angles C4'-P-C4' energy: -29.337
flat angles P-C4'-P energy: -15.255
tors. eta vs tors. theta energy: -48.416
Dist. restrs. and SS energy: 0.233 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.397 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 327
Temperature: 1.050000
Total energy: -534.376203 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.376203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.663031 (E_RNA)
where:
Base-Base interactions energy: -381.191
where: short stacking energy: -147.131
Base-Backbone interact. energy: -0.011
local terms energy: -154.341823
where:
bonds (distance) C4'-P energy: -24.671
bonds (distance) P-C4' energy: -31.477
flat angles C4'-P-C4' energy: -29.391
flat angles P-C4'-P energy: -24.488
tors. eta vs tors. theta energy: -44.314
Dist. restrs. and SS energy: 0.287 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.881 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 327
Temperature: 1.100000
Total energy: -529.264077 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.264077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.821602 (E_RNA)
where:
Base-Base interactions energy: -391.101
where: short stacking energy: -152.675
Base-Backbone interact. energy: -0.005
local terms energy: -138.715403
where:
bonds (distance) C4'-P energy: -24.480
bonds (distance) P-C4' energy: -20.109
flat angles C4'-P-C4' energy: -27.075
flat angles P-C4'-P energy: -22.747
tors. eta vs tors. theta energy: -44.304
Dist. restrs. and SS energy: 0.558 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 327
Temperature: 1.150000
Total energy: -515.350084 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.350084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.636153 (E_RNA)
where:
Base-Base interactions energy: -376.675
where: short stacking energy: -151.012
Base-Backbone interact. energy: -0.005
local terms energy: -138.956900
where:
bonds (distance) C4'-P energy: -21.081
bonds (distance) P-C4' energy: -29.145
flat angles C4'-P-C4' energy: -25.873
flat angles P-C4'-P energy: -20.770
tors. eta vs tors. theta energy: -42.088
Dist. restrs. and SS energy: 0.286 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 327
Temperature: 1.200000
Total energy: -517.399122 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.399122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.813871 (E_RNA)
where:
Base-Base interactions energy: -375.099
where: short stacking energy: -146.778
Base-Backbone interact. energy: -0.101
local terms energy: -142.613823
where:
bonds (distance) C4'-P energy: -20.380
bonds (distance) P-C4' energy: -23.477
flat angles C4'-P-C4' energy: -32.513
flat angles P-C4'-P energy: -19.918
tors. eta vs tors. theta energy: -46.326
Dist. restrs. and SS energy: 0.415 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 327
Temperature: 1.250000
Total energy: -509.876570 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.876570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.194470 (E_RNA)
where:
Base-Base interactions energy: -375.584
where: short stacking energy: -141.617
Base-Backbone interact. energy: -0.048
local terms energy: -135.157851
where:
bonds (distance) C4'-P energy: -25.189
bonds (distance) P-C4' energy: -17.515
flat angles C4'-P-C4' energy: -30.620
flat angles P-C4'-P energy: -18.175
tors. eta vs tors. theta energy: -43.659
Dist. restrs. and SS energy: 0.318 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.595 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 327
Temperature: 1.300000
Total energy: -442.837234 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -442.837234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -443.706074 (E_RNA)
where:
Base-Base interactions energy: -327.214
where: short stacking energy: -118.752
Base-Backbone interact. energy: 0.884
local terms energy: -117.376192
where:
bonds (distance) C4'-P energy: -17.479
bonds (distance) P-C4' energy: -21.030
flat angles C4'-P-C4' energy: -27.887
flat angles P-C4'-P energy: -19.546
tors. eta vs tors. theta energy: -31.434
Dist. restrs. and SS energy: 0.869 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 327
Temperature: 1.350000
Total energy: -452.616060 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -452.616060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -452.926772 (E_RNA)
where:
Base-Base interactions energy: -339.145
where: short stacking energy: -121.396
Base-Backbone interact. energy: -0.434
local terms energy: -113.347062
where:
bonds (distance) C4'-P energy: -19.446
bonds (distance) P-C4' energy: -24.750
flat angles C4'-P-C4' energy: -25.046
flat angles P-C4'-P energy: -8.886
tors. eta vs tors. theta energy: -35.219
Dist. restrs. and SS energy: 0.311 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 328
Temperature: 0.900000
Total energy: -559.528555 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.528555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.694886 (E_RNA)
where:
Base-Base interactions energy: -398.715
where: short stacking energy: -156.572
Base-Backbone interact. energy: 0.233
local terms energy: -161.212286
where:
bonds (distance) C4'-P energy: -25.805
bonds (distance) P-C4' energy: -27.643
flat angles C4'-P-C4' energy: -32.589
flat angles P-C4'-P energy: -26.232
tors. eta vs tors. theta energy: -48.944
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: 328
Temperature: 0.950000
Total energy: -555.504048 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.504048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.060208 (E_RNA)
where:
Base-Base interactions energy: -394.691
where: short stacking energy: -160.605
Base-Backbone interact. energy: -0.001
local terms energy: -161.368624
where:
bonds (distance) C4'-P energy: -29.478
bonds (distance) P-C4' energy: -27.695
flat angles C4'-P-C4' energy: -34.044
flat angles P-C4'-P energy: -19.711
tors. eta vs tors. theta energy: -50.440
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: 1
=====================================
Write number: 328
Temperature: 1.000000
Total energy: -547.855297 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.855297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.268720 (E_RNA)
where:
Base-Base interactions energy: -390.001
where: short stacking energy: -153.804
Base-Backbone interact. energy: -0.004
local terms energy: -158.981488
where:
bonds (distance) C4'-P energy: -27.088
bonds (distance) P-C4' energy: -31.597
flat angles C4'-P-C4' energy: -25.422
flat angles P-C4'-P energy: -26.691
tors. eta vs tors. theta energy: -48.184
Dist. restrs. and SS energy: 0.413 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.718 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 328
Temperature: 1.050000
Total energy: -527.935318 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.935318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.213869 (E_RNA)
where:
Base-Base interactions energy: -381.144
where: short stacking energy: -151.672
Base-Backbone interact. energy: -0.124
local terms energy: -147.756624
where:
bonds (distance) C4'-P energy: -27.480
bonds (distance) P-C4' energy: -18.875
flat angles C4'-P-C4' energy: -31.293
flat angles P-C4'-P energy: -23.365
tors. eta vs tors. theta energy: -46.743
Dist. restrs. and SS energy: 0.279 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.811 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 328
Temperature: 1.100000
Total energy: -530.191356 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.191356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.826902 (E_RNA)
where:
Base-Base interactions energy: -374.294
where: short stacking energy: -141.251
Base-Backbone interact. energy: -0.003
local terms energy: -156.529449
where:
bonds (distance) C4'-P energy: -23.971
bonds (distance) P-C4' energy: -28.430
flat angles C4'-P-C4' energy: -35.406
flat angles P-C4'-P energy: -21.626
tors. eta vs tors. theta energy: -47.096
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: 4
=====================================
Write number: 328
Temperature: 1.150000
Total energy: -518.278801 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.278801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.119941 (E_RNA)
where:
Base-Base interactions energy: -367.076
where: short stacking energy: -144.165
Base-Backbone interact. energy: -0.743
local terms energy: -151.329485
where:
bonds (distance) C4'-P energy: -26.178
bonds (distance) P-C4' energy: -27.096
flat angles C4'-P-C4' energy: -31.450
flat angles P-C4'-P energy: -22.088
tors. eta vs tors. theta energy: -44.518
Dist. restrs. and SS energy: 0.841 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.028 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 328
Temperature: 1.200000
Total energy: -521.520063 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.520063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.802745 (E_RNA)
where:
Base-Base interactions energy: -378.197
where: short stacking energy: -142.244
Base-Backbone interact. energy: -0.021
local terms energy: -143.584922
where:
bonds (distance) C4'-P energy: -16.862
bonds (distance) P-C4' energy: -25.510
flat angles C4'-P-C4' energy: -32.230
flat angles P-C4'-P energy: -22.452
tors. eta vs tors. theta energy: -46.531
Dist. restrs. and SS energy: 0.283 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 328
Temperature: 1.250000
Total energy: -488.737637 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -488.737637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -488.906728 (E_RNA)
where:
Base-Base interactions energy: -357.525
where: short stacking energy: -142.565
Base-Backbone interact. energy: -0.002
local terms energy: -131.379025
where:
bonds (distance) C4'-P energy: -26.784
bonds (distance) P-C4' energy: -16.262
flat angles C4'-P-C4' energy: -30.236
flat angles P-C4'-P energy: -13.762
tors. eta vs tors. theta energy: -44.335
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: 9, replica: 10
=====================================
Write number: 328
Temperature: 1.300000
Total energy: -472.147602 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -472.147602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -473.450397 (E_RNA)
where:
Base-Base interactions energy: -346.887
where: short stacking energy: -137.348
Base-Backbone interact. energy: -0.056
local terms energy: -126.507406
where:
bonds (distance) C4'-P energy: -22.990
bonds (distance) P-C4' energy: -17.089
flat angles C4'-P-C4' energy: -30.802
flat angles P-C4'-P energy: -14.240
tors. eta vs tors. theta energy: -41.386
Dist. restrs. and SS energy: 1.303 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 328
Temperature: 1.350000
Total energy: -447.610242 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -447.610242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -448.384338 (E_RNA)
where:
Base-Base interactions energy: -314.153
where: short stacking energy: -116.866
Base-Backbone interact. energy: -0.060
local terms energy: -134.171381
where:
bonds (distance) C4'-P energy: -25.033
bonds (distance) P-C4' energy: -26.271
flat angles C4'-P-C4' energy: -27.377
flat angles P-C4'-P energy: -22.232
tors. eta vs tors. theta energy: -33.259
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: 3
=====================================
Write number: 329
Temperature: 0.900000
Total energy: -566.157304 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -566.157304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -566.288105 (E_RNA)
where:
Base-Base interactions energy: -397.562
where: short stacking energy: -154.433
Base-Backbone interact. energy: -0.000
local terms energy: -168.726104
where:
bonds (distance) C4'-P energy: -28.165
bonds (distance) P-C4' energy: -32.253
flat angles C4'-P-C4' energy: -34.328
flat angles P-C4'-P energy: -26.893
tors. eta vs tors. theta energy: -47.087
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: 1
=====================================
Write number: 329
Temperature: 0.950000
Total energy: -555.473938 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.473938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.174616 (E_RNA)
where:
Base-Base interactions energy: -394.033
where: short stacking energy: -160.539
Base-Backbone interact. energy: -0.124
local terms energy: -162.018408
where:
bonds (distance) C4'-P energy: -28.565
bonds (distance) P-C4' energy: -30.088
flat angles C4'-P-C4' energy: -33.021
flat angles P-C4'-P energy: -22.247
tors. eta vs tors. theta energy: -48.098
Dist. restrs. and SS energy: 0.701 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 329
Temperature: 1.000000
Total energy: -550.980855 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.980855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.195772 (E_RNA)
where:
Base-Base interactions energy: -394.557
where: short stacking energy: -154.221
Base-Backbone interact. energy: -0.043
local terms energy: -156.596133
where:
bonds (distance) C4'-P energy: -22.167
bonds (distance) P-C4' energy: -28.580
flat angles C4'-P-C4' energy: -33.343
flat angles P-C4'-P energy: -22.948
tors. eta vs tors. theta energy: -49.557
Dist. restrs. and SS energy: 0.215 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 329
Temperature: 1.050000
Total energy: -525.410950 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.410950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.841789 (E_RNA)
where:
Base-Base interactions energy: -375.955
where: short stacking energy: -145.251
Base-Backbone interact. energy: -0.795
local terms energy: -149.091761
where:
bonds (distance) C4'-P energy: -25.286
bonds (distance) P-C4' energy: -19.824
flat angles C4'-P-C4' energy: -30.662
flat angles P-C4'-P energy: -24.088
tors. eta vs tors. theta energy: -49.232
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: 6
=====================================
Write number: 329
Temperature: 1.100000
Total energy: -530.058690 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.058690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.427230 (E_RNA)
where:
Base-Base interactions energy: -377.082
where: short stacking energy: -144.947
Base-Backbone interact. energy: -0.078
local terms energy: -153.267573
where:
bonds (distance) C4'-P energy: -27.324
bonds (distance) P-C4' energy: -30.146
flat angles C4'-P-C4' energy: -27.488
flat angles P-C4'-P energy: -22.402
tors. eta vs tors. theta energy: -45.909
Dist. restrs. and SS energy: 0.369 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 329
Temperature: 1.150000
Total energy: -532.622650 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.622650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.910847 (E_RNA)
where:
Base-Base interactions energy: -376.682
where: short stacking energy: -151.024
Base-Backbone interact. energy: -0.248
local terms energy: -155.980745
where:
bonds (distance) C4'-P energy: -25.876
bonds (distance) P-C4' energy: -31.083
flat angles C4'-P-C4' energy: -28.076
flat angles P-C4'-P energy: -25.053
tors. eta vs tors. theta energy: -45.893
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: 4
=====================================
Write number: 329
Temperature: 1.200000
Total energy: -513.898336 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.898336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.552160 (E_RNA)
where:
Base-Base interactions energy: -370.346
where: short stacking energy: -149.126
Base-Backbone interact. energy: -0.066
local terms energy: -144.681319
where:
bonds (distance) C4'-P energy: -23.028
bonds (distance) P-C4' energy: -27.860
flat angles C4'-P-C4' energy: -26.341
flat angles P-C4'-P energy: -20.071
tors. eta vs tors. theta energy: -47.381
Dist. restrs. and SS energy: 0.654 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.541 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 329
Temperature: 1.250000
Total energy: -492.912663 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -492.912663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -493.324561 (E_RNA)
where:
Base-Base interactions energy: -357.182
where: short stacking energy: -129.690
Base-Backbone interact. energy: -0.024
local terms energy: -136.119070
where:
bonds (distance) C4'-P energy: -23.445
bonds (distance) P-C4' energy: -27.020
flat angles C4'-P-C4' energy: -29.075
flat angles P-C4'-P energy: -14.916
tors. eta vs tors. theta energy: -41.664
Dist. restrs. and SS energy: 0.412 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 329
Temperature: 1.300000
Total energy: -490.611918 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -490.611918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -490.682709 (E_RNA)
where:
Base-Base interactions energy: -358.008
where: short stacking energy: -133.668
Base-Backbone interact. energy: -0.122
local terms energy: -132.552690
where:
bonds (distance) C4'-P energy: -17.276
bonds (distance) P-C4' energy: -23.989
flat angles C4'-P-C4' energy: -27.193
flat angles P-C4'-P energy: -19.737
tors. eta vs tors. theta energy: -44.358
Dist. restrs. and SS energy: 0.071 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 329
Temperature: 1.350000
Total energy: -438.603096 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -438.603096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -439.045339 (E_RNA)
where:
Base-Base interactions energy: -317.893
where: short stacking energy: -114.724
Base-Backbone interact. energy: -0.698
local terms energy: -120.454392
where:
bonds (distance) C4'-P energy: -18.953
bonds (distance) P-C4' energy: -23.517
flat angles C4'-P-C4' energy: -27.536
flat angles P-C4'-P energy: -18.201
tors. eta vs tors. theta energy: -32.247
Dist. restrs. and SS energy: 0.442 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 330
Temperature: 0.900000
Total energy: -562.770041 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.770041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.989884 (E_RNA)
where:
Base-Base interactions energy: -394.367
where: short stacking energy: -154.502
Base-Backbone interact. energy: -0.001
local terms energy: -168.621874
where:
bonds (distance) C4'-P energy: -27.725
bonds (distance) P-C4' energy: -29.303
flat angles C4'-P-C4' energy: -34.589
flat angles P-C4'-P energy: -27.092
tors. eta vs tors. theta energy: -49.913
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: 330
Temperature: 0.950000
Total energy: -547.628013 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.628013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.712480 (E_RNA)
where:
Base-Base interactions energy: -388.192
where: short stacking energy: -155.778
Base-Backbone interact. energy: -0.005
local terms energy: -159.866777
where:
bonds (distance) C4'-P energy: -30.316
bonds (distance) P-C4' energy: -29.412
flat angles C4'-P-C4' energy: -33.997
flat angles P-C4'-P energy: -18.368
tors. eta vs tors. theta energy: -47.773
Dist. restrs. and SS energy: 0.084 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.352 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 330
Temperature: 1.000000
Total energy: -549.094653 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.094653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.201840 (E_RNA)
where:
Base-Base interactions energy: -390.165
where: short stacking energy: -153.868
Base-Backbone interact. energy: -0.006
local terms energy: -159.031439
where:
bonds (distance) C4'-P energy: -32.574
bonds (distance) P-C4' energy: -29.015
flat angles C4'-P-C4' energy: -30.459
flat angles P-C4'-P energy: -21.778
tors. eta vs tors. theta energy: -45.205
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: 9
=====================================
Write number: 330
Temperature: 1.050000
Total energy: -537.325778 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.325778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.589790 (E_RNA)
where:
Base-Base interactions energy: -386.633
where: short stacking energy: -157.828
Base-Backbone interact. energy: -0.003
local terms energy: -151.463872
where:
bonds (distance) C4'-P energy: -17.937
bonds (distance) P-C4' energy: -32.520
flat angles C4'-P-C4' energy: -31.430
flat angles P-C4'-P energy: -20.172
tors. eta vs tors. theta energy: -49.404
Dist. restrs. and SS energy: 0.264 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.511 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 330
Temperature: 1.100000
Total energy: -530.920706 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.920706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.128931 (E_RNA)
where:
Base-Base interactions energy: -382.807
where: short stacking energy: -143.930
Base-Backbone interact. energy: -0.303
local terms energy: -148.018836
where:
bonds (distance) C4'-P energy: -30.407
bonds (distance) P-C4' energy: -25.907
flat angles C4'-P-C4' energy: -25.969
flat angles P-C4'-P energy: -17.244
tors. eta vs tors. theta energy: -48.492
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: 2
=====================================
Write number: 330
Temperature: 1.150000
Total energy: -531.798880 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.798880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.955130 (E_RNA)
where:
Base-Base interactions energy: -372.844
where: short stacking energy: -142.911
Base-Backbone interact. energy: -0.002
local terms energy: -159.109652
where:
bonds (distance) C4'-P energy: -22.353
bonds (distance) P-C4' energy: -31.178
flat angles C4'-P-C4' energy: -34.368
flat angles P-C4'-P energy: -23.560
tors. eta vs tors. theta energy: -47.651
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: 4
=====================================
Write number: 330
Temperature: 1.200000
Total energy: -509.066128 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.066128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.199668 (E_RNA)
where:
Base-Base interactions energy: -379.960
where: short stacking energy: -146.291
Base-Backbone interact. energy: -0.210
local terms energy: -129.245796
where:
bonds (distance) C4'-P energy: -16.130
bonds (distance) P-C4' energy: -17.335
flat angles C4'-P-C4' energy: -30.844
flat angles P-C4'-P energy: -21.551
tors. eta vs tors. theta energy: -43.386
Dist. restrs. and SS energy: 0.134 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.217 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 330
Temperature: 1.250000
Total energy: -474.562814 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -474.562814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -474.913292 (E_RNA)
where:
Base-Base interactions energy: -346.290
where: short stacking energy: -126.105
Base-Backbone interact. energy: -0.847
local terms energy: -127.776436
where:
bonds (distance) C4'-P energy: -23.524
bonds (distance) P-C4' energy: -17.969
flat angles C4'-P-C4' energy: -24.930
flat angles P-C4'-P energy: -18.029
tors. eta vs tors. theta energy: -43.325
Dist. restrs. and SS energy: 0.350 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 330
Temperature: 1.300000
Total energy: -463.303312 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -463.303312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -464.094216 (E_RNA)
where:
Base-Base interactions energy: -340.094
where: short stacking energy: -119.539
Base-Backbone interact. energy: -0.284
local terms energy: -123.715775
where:
bonds (distance) C4'-P energy: -18.997
bonds (distance) P-C4' energy: -25.157
flat angles C4'-P-C4' energy: -21.240
flat angles P-C4'-P energy: -18.819
tors. eta vs tors. theta energy: -39.502
Dist. restrs. and SS energy: 0.791 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 330
Temperature: 1.350000
Total energy: -438.443680 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -438.443680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -439.248055 (E_RNA)
where:
Base-Base interactions energy: -320.589
where: short stacking energy: -109.645
Base-Backbone interact. energy: 0.330
local terms energy: -118.988781
where:
bonds (distance) C4'-P energy: -18.270
bonds (distance) P-C4' energy: -29.128
flat angles C4'-P-C4' energy: -28.506
flat angles P-C4'-P energy: -13.644
tors. eta vs tors. theta energy: -29.441
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: 3
=====================================
Write number: 331
Temperature: 0.900000
Total energy: -566.222102 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -566.222102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -566.462507 (E_RNA)
where:
Base-Base interactions energy: -398.537
where: short stacking energy: -156.170
Base-Backbone interact. energy: -0.042
local terms energy: -167.883282
where:
bonds (distance) C4'-P energy: -27.219
bonds (distance) P-C4' energy: -31.245
flat angles C4'-P-C4' energy: -35.334
flat angles P-C4'-P energy: -25.835
tors. eta vs tors. theta energy: -48.252
Dist. restrs. and SS energy: 0.240 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 331
Temperature: 0.950000
Total energy: -549.360933 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.360933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.166242 (E_RNA)
where:
Base-Base interactions energy: -396.499
where: short stacking energy: -153.825
Base-Backbone interact. energy: -0.123
local terms energy: -153.544531
where:
bonds (distance) C4'-P energy: -24.193
bonds (distance) P-C4' energy: -25.698
flat angles C4'-P-C4' energy: -29.955
flat angles P-C4'-P energy: -24.599
tors. eta vs tors. theta energy: -49.099
Dist. restrs. and SS energy: 0.805 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 331
Temperature: 1.000000
Total energy: -534.242539 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.242539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.455799 (E_RNA)
where:
Base-Base interactions energy: -385.631
where: short stacking energy: -150.953
Base-Backbone interact. energy: -0.008
local terms energy: -148.816407
where:
bonds (distance) C4'-P energy: -18.539
bonds (distance) P-C4' energy: -26.695
flat angles C4'-P-C4' energy: -31.370
flat angles P-C4'-P energy: -25.219
tors. eta vs tors. theta energy: -46.993
Dist. restrs. and SS energy: 0.213 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 331
Temperature: 1.050000
Total energy: -542.074753 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.074753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.802170 (E_RNA)
where:
Base-Base interactions energy: -379.862
where: short stacking energy: -149.639
Base-Backbone interact. energy: 0.067
local terms energy: -163.007302
where:
bonds (distance) C4'-P energy: -34.675
bonds (distance) P-C4' energy: -24.486
flat angles C4'-P-C4' energy: -31.895
flat angles P-C4'-P energy: -24.360
tors. eta vs tors. theta energy: -47.590
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: 9
=====================================
Write number: 331
Temperature: 1.100000
Total energy: -528.892160 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.892160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.632125 (E_RNA)
where:
Base-Base interactions energy: -377.108
where: short stacking energy: -147.675
Base-Backbone interact. energy: 0.525
local terms energy: -153.477829
where:
bonds (distance) C4'-P energy: -27.224
bonds (distance) P-C4' energy: -25.498
flat angles C4'-P-C4' energy: -28.698
flat angles P-C4'-P energy: -22.255
tors. eta vs tors. theta energy: -49.802
Dist. restrs. and SS energy: 0.740 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.430 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 331
Temperature: 1.150000
Total energy: -515.889872 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.889872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.798324 (E_RNA)
where:
Base-Base interactions energy: -371.149
where: short stacking energy: -144.884
Base-Backbone interact. energy: -0.013
local terms energy: -145.635697
where:
bonds (distance) C4'-P energy: -27.237
bonds (distance) P-C4' energy: -24.470
flat angles C4'-P-C4' energy: -29.705
flat angles P-C4'-P energy: -18.548
tors. eta vs tors. theta energy: -45.676
Dist. restrs. and SS energy: 0.908 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 331
Temperature: 1.200000
Total energy: -516.680649 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.680649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.040277 (E_RNA)
where:
Base-Base interactions energy: -370.948
where: short stacking energy: -144.862
Base-Backbone interact. energy: -0.005
local terms energy: -146.086965
where:
bonds (distance) C4'-P energy: -22.986
bonds (distance) P-C4' energy: -27.842
flat angles C4'-P-C4' energy: -25.551
flat angles P-C4'-P energy: -23.213
tors. eta vs tors. theta energy: -46.494
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: 5
=====================================
Write number: 331
Temperature: 1.250000
Total energy: -484.668422 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -484.668422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -485.819288 (E_RNA)
where:
Base-Base interactions energy: -354.337
where: short stacking energy: -132.559
Base-Backbone interact. energy: -0.039
local terms energy: -131.442840
where:
bonds (distance) C4'-P energy: -19.120
bonds (distance) P-C4' energy: -25.420
flat angles C4'-P-C4' energy: -21.509
flat angles P-C4'-P energy: -18.688
tors. eta vs tors. theta energy: -46.706
Dist. restrs. and SS energy: 1.151 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 331
Temperature: 1.300000
Total energy: -475.379123 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -475.379123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -475.984809 (E_RNA)
where:
Base-Base interactions energy: -350.442
where: short stacking energy: -134.322
Base-Backbone interact. energy: -0.061
local terms energy: -126.839262
where:
bonds (distance) C4'-P energy: -24.160
bonds (distance) P-C4' energy: -21.499
flat angles C4'-P-C4' energy: -25.569
flat angles P-C4'-P energy: -14.544
tors. eta vs tors. theta energy: -41.067
Dist. restrs. and SS energy: 0.606 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.357 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 331
Temperature: 1.350000
Total energy: -408.452750 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -408.452750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -411.819842 (E_RNA)
where:
Base-Base interactions energy: -308.476
where: short stacking energy: -119.015
Base-Backbone interact. energy: -1.144
local terms energy: -102.200253
where:
bonds (distance) C4'-P energy: -8.918
bonds (distance) P-C4' energy: -30.290
flat angles C4'-P-C4' energy: -23.211
flat angles P-C4'-P energy: -6.634
tors. eta vs tors. theta energy: -33.148
Dist. restrs. and SS energy: 3.367 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 332
Temperature: 0.900000
Total energy: -569.648225 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -569.648225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -569.845563 (E_RNA)
where:
Base-Base interactions energy: -402.232
where: short stacking energy: -162.460
Base-Backbone interact. energy: -0.044
local terms energy: -167.570143
where:
bonds (distance) C4'-P energy: -30.400
bonds (distance) P-C4' energy: -31.270
flat angles C4'-P-C4' energy: -32.692
flat angles P-C4'-P energy: -23.321
tors. eta vs tors. theta energy: -49.888
Dist. restrs. and SS energy: 0.197 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 332
Temperature: 0.950000
Total energy: -563.925495 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.925495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -564.049907 (E_RNA)
where:
Base-Base interactions energy: -396.684
where: short stacking energy: -157.298
Base-Backbone interact. energy: -0.003
local terms energy: -167.362316
where:
bonds (distance) C4'-P energy: -29.004
bonds (distance) P-C4' energy: -30.482
flat angles C4'-P-C4' energy: -36.114
flat angles P-C4'-P energy: -22.196
tors. eta vs tors. theta energy: -49.567
Dist. restrs. and SS energy: 0.124 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 332
Temperature: 1.000000
Total energy: -551.160430 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.160430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.290384 (E_RNA)
where:
Base-Base interactions energy: -396.966
where: short stacking energy: -153.845
Base-Backbone interact. energy: -0.002
local terms energy: -154.321952
where:
bonds (distance) C4'-P energy: -26.206
bonds (distance) P-C4' energy: -22.879
flat angles C4'-P-C4' energy: -33.471
flat angles P-C4'-P energy: -25.397
tors. eta vs tors. theta energy: -46.369
Dist. restrs. and SS energy: 0.130 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 332
Temperature: 1.050000
Total energy: -540.020991 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.020991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.339840 (E_RNA)
where:
Base-Base interactions energy: -391.829
where: short stacking energy: -152.006
Base-Backbone interact. energy: -0.283
local terms energy: -148.228106
where:
bonds (distance) C4'-P energy: -26.906
bonds (distance) P-C4' energy: -27.729
flat angles C4'-P-C4' energy: -29.124
flat angles P-C4'-P energy: -18.325
tors. eta vs tors. theta energy: -46.145
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: 9
=====================================
Write number: 332
Temperature: 1.100000
Total energy: -529.349824 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.349824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.985611 (E_RNA)
where:
Base-Base interactions energy: -371.288
where: short stacking energy: -140.412
Base-Backbone interact. energy: -0.001
local terms energy: -158.696568
where:
bonds (distance) C4'-P energy: -30.758
bonds (distance) P-C4' energy: -23.487
flat angles C4'-P-C4' energy: -31.581
flat angles P-C4'-P energy: -24.168
tors. eta vs tors. theta energy: -48.703
Dist. restrs. and SS energy: 0.636 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 332
Temperature: 1.150000
Total energy: -521.946783 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.946783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.329353 (E_RNA)
where:
Base-Base interactions energy: -374.870
where: short stacking energy: -151.790
Base-Backbone interact. energy: -0.001
local terms energy: -147.458746
where:
bonds (distance) C4'-P energy: -20.962
bonds (distance) P-C4' energy: -23.817
flat angles C4'-P-C4' energy: -30.781
flat angles P-C4'-P energy: -23.280
tors. eta vs tors. theta energy: -48.620
Dist. restrs. and SS energy: 0.383 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 332
Temperature: 1.200000
Total energy: -513.706434 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.706434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.909676 (E_RNA)
where:
Base-Base interactions energy: -381.806
where: short stacking energy: -144.943
Base-Backbone interact. energy: -0.159
local terms energy: -131.944359
where:
bonds (distance) C4'-P energy: -17.646
bonds (distance) P-C4' energy: -13.283
flat angles C4'-P-C4' energy: -28.783
flat angles P-C4'-P energy: -24.118
tors. eta vs tors. theta energy: -48.115
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: 8, replica: 5
=====================================
Write number: 332
Temperature: 1.250000
Total energy: -491.634585 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -491.634585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -492.220402 (E_RNA)
where:
Base-Base interactions energy: -360.608
where: short stacking energy: -141.395
Base-Backbone interact. energy: -0.127
local terms energy: -131.485122
where:
bonds (distance) C4'-P energy: -21.766
bonds (distance) P-C4' energy: -22.412
flat angles C4'-P-C4' energy: -28.404
flat angles P-C4'-P energy: -12.270
tors. eta vs tors. theta energy: -46.634
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: 8
=====================================
Write number: 332
Temperature: 1.300000
Total energy: -431.268295 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -431.268295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -435.562996 (E_RNA)
where:
Base-Base interactions energy: -310.751
where: short stacking energy: -108.692
Base-Backbone interact. energy: 0.959
local terms energy: -125.770751
where:
bonds (distance) C4'-P energy: -26.980
bonds (distance) P-C4' energy: -28.624
flat angles C4'-P-C4' energy: -23.594
flat angles P-C4'-P energy: -14.714
tors. eta vs tors. theta energy: -31.859
Dist. restrs. and SS energy: 4.295 (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: 10
=====================================
Write number: 332
Temperature: 1.350000
Total energy: -438.492507 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -438.492507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -439.801026 (E_RNA)
where:
Base-Base interactions energy: -315.096
where: short stacking energy: -113.889
Base-Backbone interact. energy: 1.290
local terms energy: -125.994140
where:
bonds (distance) C4'-P energy: -19.300
bonds (distance) P-C4' energy: -27.547
flat angles C4'-P-C4' energy: -28.617
flat angles P-C4'-P energy: -16.134
tors. eta vs tors. theta energy: -34.396
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: 1, replica: 3
=====================================
Write number: 333
Temperature: 0.900000
Total energy: -556.470008 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.470008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.604122 (E_RNA)
where:
Base-Base interactions energy: -391.059
where: short stacking energy: -152.223
Base-Backbone interact. energy: -0.369
local terms energy: -165.923783
where:
bonds (distance) C4'-P energy: -25.279
bonds (distance) P-C4' energy: -32.134
flat angles C4'-P-C4' energy: -31.981
flat angles P-C4'-P energy: -27.198
tors. eta vs tors. theta energy: -49.331
Dist. restrs. and SS energy: 0.134 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.747 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 333
Temperature: 0.950000
Total energy: -550.962934 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.962934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.141447 (E_RNA)
where:
Base-Base interactions energy: -394.730
where: short stacking energy: -153.791
Base-Backbone interact. energy: -0.198
local terms energy: -156.212978
where:
bonds (distance) C4'-P energy: -25.905
bonds (distance) P-C4' energy: -25.369
flat angles C4'-P-C4' energy: -30.783
flat angles P-C4'-P energy: -27.746
tors. eta vs tors. theta energy: -46.411
Dist. restrs. and SS energy: 0.179 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 333
Temperature: 1.000000
Total energy: -549.877598 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.877598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.122594 (E_RNA)
where:
Base-Base interactions energy: -389.759
where: short stacking energy: -157.236
Base-Backbone interact. energy: -0.004
local terms energy: -160.359203
where:
bonds (distance) C4'-P energy: -31.583
bonds (distance) P-C4' energy: -25.856
flat angles C4'-P-C4' energy: -31.178
flat angles P-C4'-P energy: -25.460
tors. eta vs tors. theta energy: -46.282
Dist. restrs. and SS energy: 0.245 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 333
Temperature: 1.050000
Total energy: -537.272493 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.272493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.621153 (E_RNA)
where:
Base-Base interactions energy: -387.877
where: short stacking energy: -149.500
Base-Backbone interact. energy: -0.003
local terms energy: -149.741419
where:
bonds (distance) C4'-P energy: -26.742
bonds (distance) P-C4' energy: -25.627
flat angles C4'-P-C4' energy: -29.045
flat angles P-C4'-P energy: -21.088
tors. eta vs tors. theta energy: -47.240
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: 1
=====================================
Write number: 333
Temperature: 1.100000
Total energy: -518.207509 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.207509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.454423 (E_RNA)
where:
Base-Base interactions energy: -366.665
where: short stacking energy: -136.304
Base-Backbone interact. energy: -0.010
local terms energy: -152.972592
where:
bonds (distance) C4'-P energy: -25.407
bonds (distance) P-C4' energy: -30.575
flat angles C4'-P-C4' energy: -32.055
flat angles P-C4'-P energy: -19.182
tors. eta vs tors. theta energy: -45.753
Dist. restrs. and SS energy: 0.247 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.193 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 333
Temperature: 1.150000
Total energy: -519.624197 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.624197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.861632 (E_RNA)
where:
Base-Base interactions energy: -373.187
where: short stacking energy: -142.594
Base-Backbone interact. energy: -0.249
local terms energy: -146.425518
where:
bonds (distance) C4'-P energy: -29.767
bonds (distance) P-C4' energy: -23.461
flat angles C4'-P-C4' energy: -26.104
flat angles P-C4'-P energy: -22.368
tors. eta vs tors. theta energy: -44.726
Dist. restrs. and SS energy: 0.237 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 333
Temperature: 1.200000
Total energy: -518.346741 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.346741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.577123 (E_RNA)
where:
Base-Base interactions energy: -371.801
where: short stacking energy: -152.777
Base-Backbone interact. energy: -0.582
local terms energy: -146.194366
where:
bonds (distance) C4'-P energy: -20.306
bonds (distance) P-C4' energy: -22.478
flat angles C4'-P-C4' energy: -30.831
flat angles P-C4'-P energy: -27.404
tors. eta vs tors. theta energy: -45.176
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: 5
=====================================
Write number: 333
Temperature: 1.250000
Total energy: -505.007283 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.007283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.459871 (E_RNA)
where:
Base-Base interactions energy: -379.505
where: short stacking energy: -149.765
Base-Backbone interact. energy: -0.005
local terms energy: -125.949819
where:
bonds (distance) C4'-P energy: -18.394
bonds (distance) P-C4' energy: -21.216
flat angles C4'-P-C4' energy: -26.080
flat angles P-C4'-P energy: -14.296
tors. eta vs tors. theta energy: -45.963
Dist. restrs. and SS energy: 0.453 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 333
Temperature: 1.300000
Total energy: -447.056930 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -447.056930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -449.265057 (E_RNA)
where:
Base-Base interactions energy: -331.381
where: short stacking energy: -117.788
Base-Backbone interact. energy: -0.629
local terms energy: -117.255071
where:
bonds (distance) C4'-P energy: -28.278
bonds (distance) P-C4' energy: -25.680
flat angles C4'-P-C4' energy: -25.263
flat angles P-C4'-P energy: -5.907
tors. eta vs tors. theta energy: -32.126
Dist. restrs. and SS energy: 2.208 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 333
Temperature: 1.350000
Total energy: -449.092273 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -449.092273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -449.920474 (E_RNA)
where:
Base-Base interactions energy: -333.088
where: short stacking energy: -122.315
Base-Backbone interact. energy: 0.002
local terms energy: -116.834933
where:
bonds (distance) C4'-P energy: -23.772
bonds (distance) P-C4' energy: -14.541
flat angles C4'-P-C4' energy: -23.083
flat angles P-C4'-P energy: -19.917
tors. eta vs tors. theta energy: -35.522
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: 3
=====================================
Write number: 334
Temperature: 0.900000
Total energy: -556.517990 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.517990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.624629 (E_RNA)
where:
Base-Base interactions energy: -397.879
where: short stacking energy: -156.893
Base-Backbone interact. energy: -0.044
local terms energy: -159.309579
where:
bonds (distance) C4'-P energy: -19.247
bonds (distance) P-C4' energy: -31.714
flat angles C4'-P-C4' energy: -33.950
flat angles P-C4'-P energy: -26.737
tors. eta vs tors. theta energy: -47.662
Dist. restrs. and SS energy: 0.107 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.608 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 334
Temperature: 0.950000
Total energy: -559.922138 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.922138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.024187 (E_RNA)
where:
Base-Base interactions energy: -397.902
where: short stacking energy: -154.583
Base-Backbone interact. energy: -0.291
local terms energy: -161.831225
where:
bonds (distance) C4'-P energy: -26.164
bonds (distance) P-C4' energy: -28.643
flat angles C4'-P-C4' energy: -33.914
flat angles P-C4'-P energy: -24.577
tors. eta vs tors. theta energy: -48.533
Dist. restrs. and SS energy: 0.102 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 334
Temperature: 1.000000
Total energy: -548.832834 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.832834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.077595 (E_RNA)
where:
Base-Base interactions energy: -390.489
where: short stacking energy: -152.670
Base-Backbone interact. energy: -0.002
local terms energy: -158.586914
where:
bonds (distance) C4'-P energy: -29.080
bonds (distance) P-C4' energy: -28.465
flat angles C4'-P-C4' energy: -32.849
flat angles P-C4'-P energy: -20.123
tors. eta vs tors. theta energy: -48.069
Dist. restrs. and SS energy: 0.245 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.001 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 334
Temperature: 1.050000
Total energy: -538.795231 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.795231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.850720 (E_RNA)
where:
Base-Base interactions energy: -387.266
where: short stacking energy: -155.494
Base-Backbone interact. energy: -0.458
local terms energy: -151.127263
where:
bonds (distance) C4'-P energy: -23.866
bonds (distance) P-C4' energy: -28.092
flat angles C4'-P-C4' energy: -30.493
flat angles P-C4'-P energy: -21.442
tors. eta vs tors. theta energy: -47.235
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: 5, replica: 4
=====================================
Write number: 334
Temperature: 1.100000
Total energy: -538.186743 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.186743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.498934 (E_RNA)
where:
Base-Base interactions energy: -374.302
where: short stacking energy: -148.644
Base-Backbone interact. energy: -0.001
local terms energy: -164.195964
where:
bonds (distance) C4'-P energy: -27.519
bonds (distance) P-C4' energy: -30.847
flat angles C4'-P-C4' energy: -31.098
flat angles P-C4'-P energy: -24.641
tors. eta vs tors. theta energy: -50.092
Dist. restrs. and SS energy: 0.312 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 334
Temperature: 1.150000
Total energy: -520.958482 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.958482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.083109 (E_RNA)
where:
Base-Base interactions energy: -378.047
where: short stacking energy: -141.458
Base-Backbone interact. energy: -0.006
local terms energy: -143.029989
where:
bonds (distance) C4'-P energy: -20.224
bonds (distance) P-C4' energy: -26.914
flat angles C4'-P-C4' energy: -32.226
flat angles P-C4'-P energy: -18.506
tors. eta vs tors. theta energy: -45.160
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: 2
=====================================
Write number: 334
Temperature: 1.200000
Total energy: -516.708321 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.708321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.866643 (E_RNA)
where:
Base-Base interactions energy: -366.967
where: short stacking energy: -143.123
Base-Backbone interact. energy: 1.878
local terms energy: -151.777750
where:
bonds (distance) C4'-P energy: -22.853
bonds (distance) P-C4' energy: -30.107
flat angles C4'-P-C4' energy: -29.406
flat angles P-C4'-P energy: -23.450
tors. eta vs tors. theta energy: -45.962
Dist. restrs. and SS energy: 0.158 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 334
Temperature: 1.250000
Total energy: -509.996213 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.996213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.227902 (E_RNA)
where:
Base-Base interactions energy: -374.705
where: short stacking energy: -146.005
Base-Backbone interact. energy: -0.460
local terms energy: -135.063314
where:
bonds (distance) C4'-P energy: -24.750
bonds (distance) P-C4' energy: -25.018
flat angles C4'-P-C4' energy: -19.815
flat angles P-C4'-P energy: -19.643
tors. eta vs tors. theta energy: -45.838
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: 10
=====================================
Write number: 334
Temperature: 1.300000
Total energy: -469.051679 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -469.051679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -469.971131 (E_RNA)
where:
Base-Base interactions energy: -346.784
where: short stacking energy: -134.484
Base-Backbone interact. energy: 9.918
local terms energy: -134.764962
where:
bonds (distance) C4'-P energy: -28.728
bonds (distance) P-C4' energy: -19.570
flat angles C4'-P-C4' energy: -27.252
flat angles P-C4'-P energy: -19.237
tors. eta vs tors. theta energy: -39.978
Dist. restrs. and SS energy: 0.919 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.660 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 334
Temperature: 1.350000
Total energy: -444.458610 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -444.458610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -444.888828 (E_RNA)
where:
Base-Base interactions energy: -315.422
where: short stacking energy: -111.972
Base-Backbone interact. energy: 0.763
local terms energy: -130.229703
where:
bonds (distance) C4'-P energy: -25.882
bonds (distance) P-C4' energy: -23.987
flat angles C4'-P-C4' energy: -26.559
flat angles P-C4'-P energy: -19.686
tors. eta vs tors. theta energy: -34.116
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: 1, replica: 3
=====================================
Write number: 335
Temperature: 0.900000
Total energy: -557.611876 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.611876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.868323 (E_RNA)
where:
Base-Base interactions energy: -397.177
where: short stacking energy: -155.991
Base-Backbone interact. energy: -0.003
local terms energy: -160.688928
where:
bonds (distance) C4'-P energy: -24.567
bonds (distance) P-C4' energy: -30.903
flat angles C4'-P-C4' energy: -30.299
flat angles P-C4'-P energy: -25.502
tors. eta vs tors. theta energy: -49.418
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: 335
Temperature: 0.950000
Total energy: -553.173147 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.173147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.389950 (E_RNA)
where:
Base-Base interactions energy: -395.868
where: short stacking energy: -150.488
Base-Backbone interact. energy: -0.007
local terms energy: -157.514860
where:
bonds (distance) C4'-P energy: -23.720
bonds (distance) P-C4' energy: -32.560
flat angles C4'-P-C4' energy: -29.842
flat angles P-C4'-P energy: -27.124
tors. eta vs tors. theta energy: -44.268
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: 335
Temperature: 1.000000
Total energy: -543.830448 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.830448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.980503 (E_RNA)
where:
Base-Base interactions energy: -389.765
where: short stacking energy: -153.195
Base-Backbone interact. energy: -0.079
local terms energy: -154.137024
where:
bonds (distance) C4'-P energy: -25.465
bonds (distance) P-C4' energy: -29.747
flat angles C4'-P-C4' energy: -32.136
flat angles P-C4'-P energy: -21.844
tors. eta vs tors. theta energy: -44.945
Dist. restrs. and SS energy: 0.150 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 335
Temperature: 1.050000
Total energy: -536.708456 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.708456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.140296 (E_RNA)
where:
Base-Base interactions energy: -375.416
where: short stacking energy: -146.867
Base-Backbone interact. energy: -0.008
local terms energy: -161.716068
where:
bonds (distance) C4'-P energy: -27.866
bonds (distance) P-C4' energy: -30.185
flat angles C4'-P-C4' energy: -30.328
flat angles P-C4'-P energy: -26.516
tors. eta vs tors. theta energy: -46.822
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: 4
=====================================
Write number: 335
Temperature: 1.100000
Total energy: -535.308780 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.308780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.506012 (E_RNA)
where:
Base-Base interactions energy: -379.584
where: short stacking energy: -148.614
Base-Backbone interact. energy: -0.017
local terms energy: -155.904895
where:
bonds (distance) C4'-P energy: -27.731
bonds (distance) P-C4' energy: -30.392
flat angles C4'-P-C4' energy: -31.250
flat angles P-C4'-P energy: -18.383
tors. eta vs tors. theta energy: -48.149
Dist. restrs. and SS energy: 0.197 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 335
Temperature: 1.150000
Total energy: -522.620291 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.620291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.707010 (E_RNA)
where:
Base-Base interactions energy: -381.766
where: short stacking energy: -149.570
Base-Backbone interact. energy: -0.047
local terms energy: -140.901366
where:
bonds (distance) C4'-P energy: -16.840
bonds (distance) P-C4' energy: -25.167
flat angles C4'-P-C4' energy: -29.811
flat angles P-C4'-P energy: -25.071
tors. eta vs tors. theta energy: -44.013
Dist. restrs. and SS energy: 0.087 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.007 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 335
Temperature: 1.200000
Total energy: -510.736444 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.736444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.311390 (E_RNA)
where:
Base-Base interactions energy: -374.325
where: short stacking energy: -149.516
Base-Backbone interact. energy: -0.069
local terms energy: -136.917388
where:
bonds (distance) C4'-P energy: -25.664
bonds (distance) P-C4' energy: -20.560
flat angles C4'-P-C4' energy: -25.803
flat angles P-C4'-P energy: -18.092
tors. eta vs tors. theta energy: -46.798
Dist. restrs. and SS energy: 0.575 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 335
Temperature: 1.250000
Total energy: -511.162287 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.162287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.600316 (E_RNA)
where:
Base-Base interactions energy: -368.766
where: short stacking energy: -144.447
Base-Backbone interact. energy: -0.107
local terms energy: -142.726619
where:
bonds (distance) C4'-P energy: -24.390
bonds (distance) P-C4' energy: -19.319
flat angles C4'-P-C4' energy: -29.177
flat angles P-C4'-P energy: -25.353
tors. eta vs tors. theta energy: -44.487
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: 10
=====================================
Write number: 335
Temperature: 1.300000
Total energy: -453.367408 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -453.367408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -457.305245 (E_RNA)
where:
Base-Base interactions energy: -330.308
where: short stacking energy: -130.613
Base-Backbone interact. energy: 1.530
local terms energy: -128.527298
where:
bonds (distance) C4'-P energy: -19.827
bonds (distance) P-C4' energy: -24.923
flat angles C4'-P-C4' energy: -24.017
flat angles P-C4'-P energy: -21.957
tors. eta vs tors. theta energy: -37.803
Dist. restrs. and SS energy: 3.938 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 335
Temperature: 1.350000
Total energy: -428.960057 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -428.960057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -432.951949 (E_RNA)
where:
Base-Base interactions energy: -313.298
where: short stacking energy: -117.314
Base-Backbone interact. energy: -0.094
local terms energy: -119.559987
where:
bonds (distance) C4'-P energy: -18.344
bonds (distance) P-C4' energy: -25.163
flat angles C4'-P-C4' energy: -24.551
flat angles P-C4'-P energy: -18.107
tors. eta vs tors. theta energy: -33.396
Dist. restrs. and SS energy: 3.992 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 336
Temperature: 0.900000
Total energy: -554.439157 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.439157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.527710 (E_RNA)
where:
Base-Base interactions energy: -391.969
where: short stacking energy: -156.902
Base-Backbone interact. energy: -0.004
local terms energy: -162.739635
where:
bonds (distance) C4'-P energy: -26.421
bonds (distance) P-C4' energy: -27.589
flat angles C4'-P-C4' energy: -31.189
flat angles P-C4'-P energy: -26.199
tors. eta vs tors. theta energy: -51.342
Dist. restrs. and SS energy: 0.089 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.184 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 336
Temperature: 0.950000
Total energy: -549.095918 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.095918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.263877 (E_RNA)
where:
Base-Base interactions energy: -389.818
where: short stacking energy: -154.890
Base-Backbone interact. energy: -0.165
local terms energy: -159.280792
where:
bonds (distance) C4'-P energy: -22.868
bonds (distance) P-C4' energy: -31.748
flat angles C4'-P-C4' energy: -33.232
flat angles P-C4'-P energy: -26.935
tors. eta vs tors. theta energy: -44.498
Dist. restrs. and SS energy: 0.168 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 336
Temperature: 1.000000
Total energy: -539.605659 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.605659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.906229 (E_RNA)
where:
Base-Base interactions energy: -381.497
where: short stacking energy: -151.207
Base-Backbone interact. energy: -0.003
local terms energy: -158.632108
where:
bonds (distance) C4'-P energy: -23.993
bonds (distance) P-C4' energy: -30.880
flat angles C4'-P-C4' energy: -35.159
flat angles P-C4'-P energy: -24.220
tors. eta vs tors. theta energy: -44.380
Dist. restrs. and SS energy: 0.301 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.226 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 336
Temperature: 1.050000
Total energy: -540.369834 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.369834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.726687 (E_RNA)
where:
Base-Base interactions energy: -383.793
where: short stacking energy: -150.381
Base-Backbone interact. energy: -0.006
local terms energy: -156.927553
where:
bonds (distance) C4'-P energy: -30.334
bonds (distance) P-C4' energy: -25.616
flat angles C4'-P-C4' energy: -28.648
flat angles P-C4'-P energy: -26.627
tors. eta vs tors. theta energy: -45.703
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: 2
=====================================
Write number: 336
Temperature: 1.100000
Total energy: -540.338400 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.338400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.944487 (E_RNA)
where:
Base-Base interactions energy: -376.987
where: short stacking energy: -155.589
Base-Backbone interact. energy: -0.290
local terms energy: -163.666662
where:
bonds (distance) C4'-P energy: -30.703
bonds (distance) P-C4' energy: -26.135
flat angles C4'-P-C4' energy: -30.413
flat angles P-C4'-P energy: -24.679
tors. eta vs tors. theta energy: -51.737
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: 4
=====================================
Write number: 336
Temperature: 1.150000
Total energy: -519.968541 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.968541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.317166 (E_RNA)
where:
Base-Base interactions energy: -379.446
where: short stacking energy: -148.564
Base-Backbone interact. energy: -0.009
local terms energy: -141.359317
where:
bonds (distance) C4'-P energy: -18.953
bonds (distance) P-C4' energy: -26.558
flat angles C4'-P-C4' energy: -28.881
flat angles P-C4'-P energy: -20.624
tors. eta vs tors. theta energy: -46.343
Dist. restrs. and SS energy: 0.349 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.497 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 336
Temperature: 1.200000
Total energy: -523.722504 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.722504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.023575 (E_RNA)
where:
Base-Base interactions energy: -375.597
where: short stacking energy: -147.362
Base-Backbone interact. energy: -0.165
local terms energy: -148.261281
where:
bonds (distance) C4'-P energy: -25.896
bonds (distance) P-C4' energy: -31.250
flat angles C4'-P-C4' energy: -27.512
flat angles P-C4'-P energy: -18.353
tors. eta vs tors. theta energy: -45.250
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: 336
Temperature: 1.250000
Total energy: -502.378375 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.378375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.668333 (E_RNA)
where:
Base-Base interactions energy: -367.493
where: short stacking energy: -137.126
Base-Backbone interact. energy: -0.127
local terms energy: -135.048005
where:
bonds (distance) C4'-P energy: -22.374
bonds (distance) P-C4' energy: -27.062
flat angles C4'-P-C4' energy: -20.145
flat angles P-C4'-P energy: -23.256
tors. eta vs tors. theta energy: -42.211
Dist. restrs. and SS energy: 0.290 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 336
Temperature: 1.300000
Total energy: -460.901945 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -460.901945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -461.457749 (E_RNA)
where:
Base-Base interactions energy: -339.934
where: short stacking energy: -129.023
Base-Backbone interact. energy: 3.913
local terms energy: -125.928741
where:
bonds (distance) C4'-P energy: -21.476
bonds (distance) P-C4' energy: -26.208
flat angles C4'-P-C4' energy: -26.606
flat angles P-C4'-P energy: -14.922
tors. eta vs tors. theta energy: -36.717
Dist. restrs. and SS energy: 0.556 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.493 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 336
Temperature: 1.350000
Total energy: -438.701964 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -438.701964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -440.470568 (E_RNA)
where:
Base-Base interactions energy: -322.328
where: short stacking energy: -120.460
Base-Backbone interact. energy: 4.443
local terms energy: -122.584791
where:
bonds (distance) C4'-P energy: -16.686
bonds (distance) P-C4' energy: -27.036
flat angles C4'-P-C4' energy: -26.358
flat angles P-C4'-P energy: -19.800
tors. eta vs tors. theta energy: -32.704
Dist. restrs. and SS energy: 1.769 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 337
Temperature: 0.900000
Total energy: -570.782096 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -570.782096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -570.871032 (E_RNA)
where:
Base-Base interactions energy: -403.118
where: short stacking energy: -164.781
Base-Backbone interact. energy: -0.001
local terms energy: -167.751998
where:
bonds (distance) C4'-P energy: -26.149
bonds (distance) P-C4' energy: -31.589
flat angles C4'-P-C4' energy: -32.391
flat angles P-C4'-P energy: -25.078
tors. eta vs tors. theta energy: -52.545
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: 2, replica: 6
=====================================
Write number: 337
Temperature: 0.950000
Total energy: -558.356894 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.356894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.687541 (E_RNA)
where:
Base-Base interactions energy: -389.448
where: short stacking energy: -160.257
Base-Backbone interact. energy: -0.000
local terms energy: -169.582557
where:
bonds (distance) C4'-P energy: -29.140
bonds (distance) P-C4' energy: -29.148
flat angles C4'-P-C4' energy: -35.080
flat angles P-C4'-P energy: -24.634
tors. eta vs tors. theta energy: -51.580
Dist. restrs. and SS energy: 0.331 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.343 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 337
Temperature: 1.000000
Total energy: -547.348466 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.348466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.464756 (E_RNA)
where:
Base-Base interactions energy: -393.210
where: short stacking energy: -152.095
Base-Backbone interact. energy: -0.065
local terms energy: -155.205135
where:
bonds (distance) C4'-P energy: -27.200
bonds (distance) P-C4' energy: -30.245
flat angles C4'-P-C4' energy: -32.602
flat angles P-C4'-P energy: -16.663
tors. eta vs tors. theta energy: -48.495
Dist. restrs. and SS energy: 0.116 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.015 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 337
Temperature: 1.050000
Total energy: -540.110234 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.110234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.370422 (E_RNA)
where:
Base-Base interactions energy: -381.879
where: short stacking energy: -152.101
Base-Backbone interact. energy: -0.001
local terms energy: -158.490500
where:
bonds (distance) C4'-P energy: -25.760
bonds (distance) P-C4' energy: -31.414
flat angles C4'-P-C4' energy: -33.149
flat angles P-C4'-P energy: -21.557
tors. eta vs tors. theta energy: -46.611
Dist. restrs. and SS energy: 0.260 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 337
Temperature: 1.100000
Total energy: -533.523112 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.523112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.813218 (E_RNA)
where:
Base-Base interactions energy: -386.262
where: short stacking energy: -155.824
Base-Backbone interact. energy: -0.001
local terms energy: -147.550534
where:
bonds (distance) C4'-P energy: -22.165
bonds (distance) P-C4' energy: -27.628
flat angles C4'-P-C4' energy: -30.231
flat angles P-C4'-P energy: -20.265
tors. eta vs tors. theta energy: -47.261
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: 6, replica: 4
=====================================
Write number: 337
Temperature: 1.150000
Total energy: -526.844937 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.844937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.616450 (E_RNA)
where:
Base-Base interactions energy: -375.307
where: short stacking energy: -144.710
Base-Backbone interact. energy: -0.053
local terms energy: -154.342204
where:
bonds (distance) C4'-P energy: -27.852
bonds (distance) P-C4' energy: -26.984
flat angles C4'-P-C4' energy: -30.256
flat angles P-C4'-P energy: -24.490
tors. eta vs tors. theta energy: -44.760
Dist. restrs. and SS energy: 0.772 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.086 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 337
Temperature: 1.200000
Total energy: -519.081391 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.081391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.564692 (E_RNA)
where:
Base-Base interactions energy: -379.079
where: short stacking energy: -143.415
Base-Backbone interact. energy: -0.042
local terms energy: -140.651586
where:
bonds (distance) C4'-P energy: -22.164
bonds (distance) P-C4' energy: -23.011
flat angles C4'-P-C4' energy: -26.787
flat angles P-C4'-P energy: -20.966
tors. eta vs tors. theta energy: -47.724
Dist. restrs. and SS energy: 0.483 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.208 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 337
Temperature: 1.250000
Total energy: -495.784330 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -495.784330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -495.989132 (E_RNA)
where:
Base-Base interactions energy: -373.159
where: short stacking energy: -144.981
Base-Backbone interact. energy: 0.949
local terms energy: -125.720689
where:
bonds (distance) C4'-P energy: -16.395
bonds (distance) P-C4' energy: -18.824
flat angles C4'-P-C4' energy: -34.488
flat angles P-C4'-P energy: -12.831
tors. eta vs tors. theta energy: -43.183
Dist. restrs. and SS energy: 0.205 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.941 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 337
Temperature: 1.300000
Total energy: -441.883784 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -441.883784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -443.498952 (E_RNA)
where:
Base-Base interactions energy: -332.926
where: short stacking energy: -120.504
Base-Backbone interact. energy: 0.727
local terms energy: -111.299270
where:
bonds (distance) C4'-P energy: -21.002
bonds (distance) P-C4' energy: -20.351
flat angles C4'-P-C4' energy: -24.655
flat angles P-C4'-P energy: -14.937
tors. eta vs tors. theta energy: -30.354
Dist. restrs. and SS energy: 1.615 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 337
Temperature: 1.350000
Total energy: -438.388317 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -438.388317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -440.437073 (E_RNA)
where:
Base-Base interactions energy: -325.569
where: short stacking energy: -125.727
Base-Backbone interact. energy: 0.997
local terms energy: -115.865293
where:
bonds (distance) C4'-P energy: -20.472
bonds (distance) P-C4' energy: -19.507
flat angles C4'-P-C4' energy: -22.479
flat angles P-C4'-P energy: -20.621
tors. eta vs tors. theta energy: -32.787
Dist. restrs. and SS energy: 2.049 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 338
Temperature: 0.900000
Total energy: -562.932987 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.932987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.364549 (E_RNA)
where:
Base-Base interactions energy: -396.635
where: short stacking energy: -156.809
Base-Backbone interact. energy: -0.280
local terms energy: -166.495901
where:
bonds (distance) C4'-P energy: -32.034
bonds (distance) P-C4' energy: -29.139
flat angles C4'-P-C4' energy: -31.396
flat angles P-C4'-P energy: -24.847
tors. eta vs tors. theta energy: -49.079
Dist. restrs. and SS energy: 0.432 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.046 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 338
Temperature: 0.950000
Total energy: -563.354826 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.354826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.721063 (E_RNA)
where:
Base-Base interactions energy: -396.347
where: short stacking energy: -158.662
Base-Backbone interact. energy: -0.008
local terms energy: -167.366452
where:
bonds (distance) C4'-P energy: -29.516
bonds (distance) P-C4' energy: -28.506
flat angles C4'-P-C4' energy: -32.659
flat angles P-C4'-P energy: -24.282
tors. eta vs tors. theta energy: -52.404
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: 2
=====================================
Write number: 338
Temperature: 1.000000
Total energy: -548.216471 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.216471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.432744 (E_RNA)
where:
Base-Base interactions energy: -385.635
where: short stacking energy: -156.658
Base-Backbone interact. energy: -0.001
local terms energy: -162.797380
where:
bonds (distance) C4'-P energy: -31.857
bonds (distance) P-C4' energy: -27.095
flat angles C4'-P-C4' energy: -31.180
flat angles P-C4'-P energy: -22.030
tors. eta vs tors. theta energy: -50.634
Dist. restrs. and SS energy: 0.216 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 338
Temperature: 1.050000
Total energy: -536.355361 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.355361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.120606 (E_RNA)
where:
Base-Base interactions energy: -380.271
where: short stacking energy: -147.987
Base-Backbone interact. energy: -0.004
local terms energy: -156.845630
where:
bonds (distance) C4'-P energy: -24.624
bonds (distance) P-C4' energy: -33.672
flat angles C4'-P-C4' energy: -30.380
flat angles P-C4'-P energy: -21.953
tors. eta vs tors. theta energy: -46.215
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: 5, replica: 4
=====================================
Write number: 338
Temperature: 1.100000
Total energy: -528.481299 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.481299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.537759 (E_RNA)
where:
Base-Base interactions energy: -377.173
where: short stacking energy: -144.983
Base-Backbone interact. energy: -0.384
local terms energy: -151.415338
where:
bonds (distance) C4'-P energy: -23.611
bonds (distance) P-C4' energy: -32.511
flat angles C4'-P-C4' energy: -29.472
flat angles P-C4'-P energy: -20.081
tors. eta vs tors. theta energy: -45.740
Dist. restrs. and SS energy: 0.056 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.435 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 338
Temperature: 1.150000
Total energy: -526.273576 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.273576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.812957 (E_RNA)
where:
Base-Base interactions energy: -386.674
where: short stacking energy: -151.703
Base-Backbone interact. energy: -0.011
local terms energy: -140.127819
where:
bonds (distance) C4'-P energy: -25.739
bonds (distance) P-C4' energy: -16.176
flat angles C4'-P-C4' energy: -30.555
flat angles P-C4'-P energy: -20.261
tors. eta vs tors. theta energy: -47.397
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: 5
=====================================
Write number: 338
Temperature: 1.200000
Total energy: -520.592254 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.592254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.799818 (E_RNA)
where:
Base-Base interactions energy: -384.157
where: short stacking energy: -148.884
Base-Backbone interact. energy: -0.419
local terms energy: -136.223514
where:
bonds (distance) C4'-P energy: -22.566
bonds (distance) P-C4' energy: -23.047
flat angles C4'-P-C4' energy: -26.688
flat angles P-C4'-P energy: -20.268
tors. eta vs tors. theta energy: -43.654
Dist. restrs. and SS energy: 0.208 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 338
Temperature: 1.250000
Total energy: -503.894474 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.894474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.604346 (E_RNA)
where:
Base-Base interactions energy: -368.773
where: short stacking energy: -148.675
Base-Backbone interact. energy: -0.006
local terms energy: -135.825494
where:
bonds (distance) C4'-P energy: -24.955
bonds (distance) P-C4' energy: -14.793
flat angles C4'-P-C4' energy: -28.447
flat angles P-C4'-P energy: -19.234
tors. eta vs tors. theta energy: -48.395
Dist. restrs. and SS energy: 0.710 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 338
Temperature: 1.300000
Total energy: -443.311610 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -443.311610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -444.056206 (E_RNA)
where:
Base-Base interactions energy: -327.897
where: short stacking energy: -118.246
Base-Backbone interact. energy: 2.472
local terms energy: -118.631565
where:
bonds (distance) C4'-P energy: -24.034
bonds (distance) P-C4' energy: -16.047
flat angles C4'-P-C4' energy: -30.971
flat angles P-C4'-P energy: -17.126
tors. eta vs tors. theta energy: -30.452
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: 10, replica: 10
=====================================
Write number: 338
Temperature: 1.350000
Total energy: -434.870798 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -434.870798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -435.621660 (E_RNA)
where:
Base-Base interactions energy: -320.253
where: short stacking energy: -113.688
Base-Backbone interact. energy: 0.480
local terms energy: -116.284703
where:
bonds (distance) C4'-P energy: -26.533
bonds (distance) P-C4' energy: -27.061
flat angles C4'-P-C4' energy: -20.533
flat angles P-C4'-P energy: -9.493
tors. eta vs tors. theta energy: -32.665
Dist. restrs. and SS energy: 0.751 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.436 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 339
Temperature: 0.900000
Total energy: -565.968308 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.968308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -566.195015 (E_RNA)
where:
Base-Base interactions energy: -398.398
where: short stacking energy: -157.206
Base-Backbone interact. energy: -0.020
local terms energy: -167.777044
where:
bonds (distance) C4'-P energy: -26.285
bonds (distance) P-C4' energy: -32.905
flat angles C4'-P-C4' energy: -33.300
flat angles P-C4'-P energy: -26.498
tors. eta vs tors. theta energy: -48.789
Dist. restrs. and SS energy: 0.227 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 339
Temperature: 0.950000
Total energy: -560.130510 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.130510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.408721 (E_RNA)
where:
Base-Base interactions energy: -393.319
where: short stacking energy: -156.166
Base-Backbone interact. energy: -0.167
local terms energy: -166.923173
where:
bonds (distance) C4'-P energy: -29.186
bonds (distance) P-C4' energy: -30.895
flat angles C4'-P-C4' energy: -35.764
flat angles P-C4'-P energy: -22.198
tors. eta vs tors. theta energy: -48.880
Dist. restrs. and SS energy: 0.278 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 339
Temperature: 1.000000
Total energy: -547.819064 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.819064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.998843 (E_RNA)
where:
Base-Base interactions energy: -393.037
where: short stacking energy: -153.122
Base-Backbone interact. energy: -0.002
local terms energy: -155.744918
where:
bonds (distance) C4'-P energy: -27.143
bonds (distance) P-C4' energy: -23.239
flat angles C4'-P-C4' energy: -32.237
flat angles P-C4'-P energy: -24.934
tors. eta vs tors. theta energy: -48.193
Dist. restrs. and SS energy: 0.180 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.784 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 339
Temperature: 1.050000
Total energy: -532.699985 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.699985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.810891 (E_RNA)
where:
Base-Base interactions energy: -387.458
where: short stacking energy: -152.154
Base-Backbone interact. energy: -0.058
local terms energy: -146.240427
where:
bonds (distance) C4'-P energy: -21.697
bonds (distance) P-C4' energy: -21.669
flat angles C4'-P-C4' energy: -32.729
flat angles P-C4'-P energy: -22.966
tors. eta vs tors. theta energy: -47.179
Dist. restrs. and SS energy: 0.111 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.946 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 339
Temperature: 1.100000
Total energy: -535.925673 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.925673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.468260 (E_RNA)
where:
Base-Base interactions energy: -386.793
where: short stacking energy: -152.321
Base-Backbone interact. energy: -0.001
local terms energy: -150.468408
where:
bonds (distance) C4'-P energy: -22.770
bonds (distance) P-C4' energy: -27.445
flat angles C4'-P-C4' energy: -30.105
flat angles P-C4'-P energy: -25.015
tors. eta vs tors. theta energy: -45.134
Dist. restrs. and SS energy: 0.543 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.794 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 339
Temperature: 1.150000
Total energy: -519.556112 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.556112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.847895 (E_RNA)
where:
Base-Base interactions energy: -367.493
where: short stacking energy: -137.841
Base-Backbone interact. energy: -0.002
local terms energy: -152.353504
where:
bonds (distance) C4'-P energy: -21.114
bonds (distance) P-C4' energy: -30.112
flat angles C4'-P-C4' energy: -28.437
flat angles P-C4'-P energy: -25.908
tors. eta vs tors. theta energy: -46.784
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: 7
=====================================
Write number: 339
Temperature: 1.200000
Total energy: -514.627666 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.627666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.176984 (E_RNA)
where:
Base-Base interactions energy: -368.009
where: short stacking energy: -140.876
Base-Backbone interact. energy: -0.240
local terms energy: -146.927995
where:
bonds (distance) C4'-P energy: -31.787
bonds (distance) P-C4' energy: -23.912
flat angles C4'-P-C4' energy: -29.772
flat angles P-C4'-P energy: -16.957
tors. eta vs tors. theta energy: -44.500
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: 1
=====================================
Write number: 339
Temperature: 1.250000
Total energy: -495.391447 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -495.391447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -496.303043 (E_RNA)
where:
Base-Base interactions energy: -352.902
where: short stacking energy: -128.973
Base-Backbone interact. energy: -1.091
local terms energy: -142.309790
where:
bonds (distance) C4'-P energy: -25.121
bonds (distance) P-C4' energy: -29.538
flat angles C4'-P-C4' energy: -27.503
flat angles P-C4'-P energy: -18.413
tors. eta vs tors. theta energy: -41.735
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: 339
Temperature: 1.300000
Total energy: -437.360498 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -437.360498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -441.032053 (E_RNA)
where:
Base-Base interactions energy: -316.185
where: short stacking energy: -116.467
Base-Backbone interact. energy: 4.362
local terms energy: -129.209050
where:
bonds (distance) C4'-P energy: -26.752
bonds (distance) P-C4' energy: -24.410
flat angles C4'-P-C4' energy: -24.583
flat angles P-C4'-P energy: -17.879
tors. eta vs tors. theta energy: -35.586
Dist. restrs. and SS energy: 3.672 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 339
Temperature: 1.350000
Total energy: -427.977071 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -427.977071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -431.764038 (E_RNA)
where:
Base-Base interactions energy: -311.026
where: short stacking energy: -118.135
Base-Backbone interact. energy: 0.745
local terms energy: -123.779829
where:
bonds (distance) C4'-P energy: -26.352
bonds (distance) P-C4' energy: -26.614
flat angles C4'-P-C4' energy: -24.085
flat angles P-C4'-P energy: -16.958
tors. eta vs tors. theta energy: -29.770
Dist. restrs. and SS energy: 3.787 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.297 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 340
Temperature: 0.900000
Total energy: -566.063207 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -566.063207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -566.112643 (E_RNA)
where:
Base-Base interactions energy: -404.266
where: short stacking energy: -161.659
Base-Backbone interact. energy: -0.001
local terms energy: -161.845334
where:
bonds (distance) C4'-P energy: -25.502
bonds (distance) P-C4' energy: -28.342
flat angles C4'-P-C4' energy: -35.009
flat angles P-C4'-P energy: -24.896
tors. eta vs tors. theta energy: -48.096
Dist. restrs. and SS energy: 0.049 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 340
Temperature: 0.950000
Total energy: -557.655060 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.655060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.957740 (E_RNA)
where:
Base-Base interactions energy: -393.007
where: short stacking energy: -157.588
Base-Backbone interact. energy: -0.004
local terms energy: -165.036078
where:
bonds (distance) C4'-P energy: -29.862
bonds (distance) P-C4' energy: -28.422
flat angles C4'-P-C4' energy: -34.327
flat angles P-C4'-P energy: -23.946
tors. eta vs tors. theta energy: -48.480
Dist. restrs. and SS energy: 0.303 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.090 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 340
Temperature: 1.000000
Total energy: -548.942602 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.942602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.150355 (E_RNA)
where:
Base-Base interactions energy: -393.653
where: short stacking energy: -151.326
Base-Backbone interact. energy: -0.001
local terms energy: -155.496322
where:
bonds (distance) C4'-P energy: -22.861
bonds (distance) P-C4' energy: -29.358
flat angles C4'-P-C4' energy: -32.686
flat angles P-C4'-P energy: -22.077
tors. eta vs tors. theta energy: -48.514
Dist. restrs. and SS energy: 0.208 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 340
Temperature: 1.050000
Total energy: -544.917381 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.917381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.242166 (E_RNA)
where:
Base-Base interactions energy: -393.534
where: short stacking energy: -159.859
Base-Backbone interact. energy: -0.244
local terms energy: -151.464322
where:
bonds (distance) C4'-P energy: -23.196
bonds (distance) P-C4' energy: -26.960
flat angles C4'-P-C4' energy: -30.382
flat angles P-C4'-P energy: -24.174
tors. eta vs tors. theta energy: -46.753
Dist. restrs. and SS energy: 0.325 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 340
Temperature: 1.100000
Total energy: -532.138876 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.138876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.418725 (E_RNA)
where:
Base-Base interactions energy: -381.836
where: short stacking energy: -150.960
Base-Backbone interact. energy: -0.062
local terms energy: -150.521018
where:
bonds (distance) C4'-P energy: -28.652
bonds (distance) P-C4' energy: -23.626
flat angles C4'-P-C4' energy: -29.411
flat angles P-C4'-P energy: -20.935
tors. eta vs tors. theta energy: -47.898
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: 340
Temperature: 1.150000
Total energy: -518.795569 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.795569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.945315 (E_RNA)
where:
Base-Base interactions energy: -365.433
where: short stacking energy: -138.406
Base-Backbone interact. energy: -0.158
local terms energy: -153.353894
where:
bonds (distance) C4'-P energy: -28.483
bonds (distance) P-C4' energy: -27.137
flat angles C4'-P-C4' energy: -30.974
flat angles P-C4'-P energy: -25.049
tors. eta vs tors. theta energy: -41.710
Dist. restrs. and SS energy: 0.150 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 340
Temperature: 1.200000
Total energy: -521.583529 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.583529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.001259 (E_RNA)
where:
Base-Base interactions energy: -371.966
where: short stacking energy: -145.408
Base-Backbone interact. energy: -0.002
local terms energy: -150.032902
where:
bonds (distance) C4'-P energy: -17.474
bonds (distance) P-C4' energy: -26.015
flat angles C4'-P-C4' energy: -33.582
flat angles P-C4'-P energy: -23.516
tors. eta vs tors. theta energy: -49.446
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: 7
=====================================
Write number: 340
Temperature: 1.250000
Total energy: -500.788332 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.788332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.103053 (E_RNA)
where:
Base-Base interactions energy: -365.032
where: short stacking energy: -144.605
Base-Backbone interact. energy: -0.242
local terms energy: -135.829223
where:
bonds (distance) C4'-P energy: -24.318
bonds (distance) P-C4' energy: -23.075
flat angles C4'-P-C4' energy: -26.989
flat angles P-C4'-P energy: -14.349
tors. eta vs tors. theta energy: -47.098
Dist. restrs. and SS energy: 0.315 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 340
Temperature: 1.300000
Total energy: -450.637631 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -450.637631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -451.157443 (E_RNA)
where:
Base-Base interactions energy: -328.623
where: short stacking energy: -120.741
Base-Backbone interact. energy: 0.271
local terms energy: -122.805247
where:
bonds (distance) C4'-P energy: -23.033
bonds (distance) P-C4' energy: -25.711
flat angles C4'-P-C4' energy: -23.982
flat angles P-C4'-P energy: -19.527
tors. eta vs tors. theta energy: -30.552
Dist. restrs. and SS energy: 0.520 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 340
Temperature: 1.350000
Total energy: -401.796641 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -401.796641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -407.436122 (E_RNA)
where:
Base-Base interactions energy: -296.010
where: short stacking energy: -119.623
Base-Backbone interact. energy: 1.750
local terms energy: -113.677885
where:
bonds (distance) C4'-P energy: -16.196
bonds (distance) P-C4' energy: -24.525
flat angles C4'-P-C4' energy: -25.636
flat angles P-C4'-P energy: -17.016
tors. eta vs tors. theta energy: -30.304
Dist. restrs. and SS energy: 5.639 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.501 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 341
Temperature: 0.900000
Total energy: -556.289171 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.289171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.517366 (E_RNA)
where:
Base-Base interactions energy: -396.315
where: short stacking energy: -153.773
Base-Backbone interact. energy: -0.133
local terms energy: -160.786957
where:
bonds (distance) C4'-P energy: -28.877
bonds (distance) P-C4' energy: -23.523
flat angles C4'-P-C4' energy: -33.547
flat angles P-C4'-P energy: -26.463
tors. eta vs tors. theta energy: -48.377
Dist. restrs. and SS energy: 0.228 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.717 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 341
Temperature: 0.950000
Total energy: -550.494822 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.494822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.820053 (E_RNA)
where:
Base-Base interactions energy: -398.204
where: short stacking energy: -155.642
Base-Backbone interact. energy: 1.194
local terms energy: -153.809911
where:
bonds (distance) C4'-P energy: -22.305
bonds (distance) P-C4' energy: -28.292
flat angles C4'-P-C4' energy: -31.055
flat angles P-C4'-P energy: -25.129
tors. eta vs tors. theta energy: -47.028
Dist. restrs. and SS energy: 0.325 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 341
Temperature: 1.000000
Total energy: -548.519324 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.519324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.252459 (E_RNA)
where:
Base-Base interactions energy: -392.973
where: short stacking energy: -160.277
Base-Backbone interact. energy: -0.001
local terms energy: -156.604564
where:
bonds (distance) C4'-P energy: -20.650
bonds (distance) P-C4' energy: -28.572
flat angles C4'-P-C4' energy: -29.822
flat angles P-C4'-P energy: -25.481
tors. eta vs tors. theta energy: -52.080
Dist. restrs. and SS energy: 0.733 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.326 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 341
Temperature: 1.050000
Total energy: -537.426837 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.426837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.778368 (E_RNA)
where:
Base-Base interactions energy: -373.556
where: short stacking energy: -143.366
Base-Backbone interact. energy: -0.020
local terms energy: -164.409520
where:
bonds (distance) C4'-P energy: -27.816
bonds (distance) P-C4' energy: -30.408
flat angles C4'-P-C4' energy: -32.844
flat angles P-C4'-P energy: -24.006
tors. eta vs tors. theta energy: -49.335
Dist. restrs. and SS energy: 0.352 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.207 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 341
Temperature: 1.100000
Total energy: -532.740814 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.740814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.933062 (E_RNA)
where:
Base-Base interactions energy: -380.043
where: short stacking energy: -148.813
Base-Backbone interact. energy: -0.002
local terms energy: -153.447682
where:
bonds (distance) C4'-P energy: -25.639
bonds (distance) P-C4' energy: -31.418
flat angles C4'-P-C4' energy: -29.997
flat angles P-C4'-P energy: -20.331
tors. eta vs tors. theta energy: -46.062
Dist. restrs. and SS energy: 0.192 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.559 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 341
Temperature: 1.150000
Total energy: -524.153340 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.153340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.499789 (E_RNA)
where:
Base-Base interactions energy: -376.046
where: short stacking energy: -146.042
Base-Backbone interact. energy: -0.002
local terms energy: -148.451657
where:
bonds (distance) C4'-P energy: -23.006
bonds (distance) P-C4' energy: -29.813
flat angles C4'-P-C4' energy: -32.411
flat angles P-C4'-P energy: -20.118
tors. eta vs tors. theta energy: -43.103
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: 9
=====================================
Write number: 341
Temperature: 1.200000
Total energy: -524.506325 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.506325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.113226 (E_RNA)
where:
Base-Base interactions energy: -371.538
where: short stacking energy: -145.441
Base-Backbone interact. energy: -0.003
local terms energy: -153.572443
where:
bonds (distance) C4'-P energy: -25.833
bonds (distance) P-C4' energy: -30.052
flat angles C4'-P-C4' energy: -30.950
flat angles P-C4'-P energy: -21.435
tors. eta vs tors. theta energy: -45.302
Dist. restrs. and SS energy: 0.607 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 341
Temperature: 1.250000
Total energy: -505.768122 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.768122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.297032 (E_RNA)
where:
Base-Base interactions energy: -359.805
where: short stacking energy: -138.584
Base-Backbone interact. energy: -0.275
local terms energy: -146.217544
where:
bonds (distance) C4'-P energy: -25.121
bonds (distance) P-C4' energy: -29.354
flat angles C4'-P-C4' energy: -25.570
flat angles P-C4'-P energy: -17.972
tors. eta vs tors. theta energy: -48.201
Dist. restrs. and SS energy: 0.529 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 341
Temperature: 1.300000
Total energy: -439.501992 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -439.501992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -445.845720 (E_RNA)
where:
Base-Base interactions energy: -322.558
where: short stacking energy: -115.143
Base-Backbone interact. energy: 2.382
local terms energy: -125.669408
where:
bonds (distance) C4'-P energy: -15.378
bonds (distance) P-C4' energy: -33.898
flat angles C4'-P-C4' energy: -27.808
flat angles P-C4'-P energy: -20.611
tors. eta vs tors. theta energy: -27.975
Dist. restrs. and SS energy: 6.344 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 341
Temperature: 1.350000
Total energy: -441.271004 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -441.271004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -443.102700 (E_RNA)
where:
Base-Base interactions energy: -315.843
where: short stacking energy: -123.636
Base-Backbone interact. energy: -0.113
local terms energy: -127.146146
where:
bonds (distance) C4'-P energy: -20.368
bonds (distance) P-C4' energy: -27.764
flat angles C4'-P-C4' energy: -28.456
flat angles P-C4'-P energy: -16.172
tors. eta vs tors. theta energy: -34.386
Dist. restrs. and SS energy: 1.832 (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: 4
=====================================
Write number: 342
Temperature: 0.900000
Total energy: -565.254265 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.254265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.312412 (E_RNA)
where:
Base-Base interactions energy: -411.913
where: short stacking energy: -161.682
Base-Backbone interact. energy: -0.003
local terms energy: -153.397018
where:
bonds (distance) C4'-P energy: -22.555
bonds (distance) P-C4' energy: -23.528
flat angles C4'-P-C4' energy: -32.800
flat angles P-C4'-P energy: -23.005
tors. eta vs tors. theta energy: -51.509
Dist. restrs. and SS energy: 0.058 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 342
Temperature: 0.950000
Total energy: -551.016597 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.016597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.238684 (E_RNA)
where:
Base-Base interactions energy: -401.812
where: short stacking energy: -162.992
Base-Backbone interact. energy: -0.066
local terms energy: -149.360758
where:
bonds (distance) C4'-P energy: -23.344
bonds (distance) P-C4' energy: -24.504
flat angles C4'-P-C4' energy: -34.090
flat angles P-C4'-P energy: -19.342
tors. eta vs tors. theta energy: -48.080
Dist. restrs. and SS energy: 0.222 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 342
Temperature: 1.000000
Total energy: -549.360010 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.360010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.464984 (E_RNA)
where:
Base-Base interactions energy: -391.971
where: short stacking energy: -148.952
Base-Backbone interact. energy: -0.001
local terms energy: -157.492916
where:
bonds (distance) C4'-P energy: -28.066
bonds (distance) P-C4' energy: -31.407
flat angles C4'-P-C4' energy: -32.446
flat angles P-C4'-P energy: -18.902
tors. eta vs tors. theta energy: -46.672
Dist. restrs. and SS energy: 0.105 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 342
Temperature: 1.050000
Total energy: -547.841038 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.841038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.081668 (E_RNA)
where:
Base-Base interactions energy: -392.256
where: short stacking energy: -160.052
Base-Backbone interact. energy: -0.001
local terms energy: -155.824182
where:
bonds (distance) C4'-P energy: -26.749
bonds (distance) P-C4' energy: -24.342
flat angles C4'-P-C4' energy: -32.530
flat angles P-C4'-P energy: -21.719
tors. eta vs tors. theta energy: -50.484
Dist. restrs. and SS energy: 0.241 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 342
Temperature: 1.100000
Total energy: -522.444494 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.444494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.926713 (E_RNA)
where:
Base-Base interactions energy: -375.744
where: short stacking energy: -139.278
Base-Backbone interact. energy: -0.091
local terms energy: -147.763144
where:
bonds (distance) C4'-P energy: -27.775
bonds (distance) P-C4' energy: -29.560
flat angles C4'-P-C4' energy: -29.011
flat angles P-C4'-P energy: -18.032
tors. eta vs tors. theta energy: -43.385
Dist. restrs. and SS energy: 0.482 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.672 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 342
Temperature: 1.150000
Total energy: -525.256371 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.256371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.906903 (E_RNA)
where:
Base-Base interactions energy: -377.542
where: short stacking energy: -145.982
Base-Backbone interact. energy: -0.296
local terms energy: -148.069501
where:
bonds (distance) C4'-P energy: -26.436
bonds (distance) P-C4' energy: -25.960
flat angles C4'-P-C4' energy: -31.187
flat angles P-C4'-P energy: -18.548
tors. eta vs tors. theta energy: -45.939
Dist. restrs. and SS energy: 0.651 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 342
Temperature: 1.200000
Total energy: -509.077589 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.077589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.131545 (E_RNA)
where:
Base-Base interactions energy: -370.876
where: short stacking energy: -137.548
Base-Backbone interact. energy: -0.002
local terms energy: -138.323358
where:
bonds (distance) C4'-P energy: -20.045
bonds (distance) P-C4' energy: -23.338
flat angles C4'-P-C4' energy: -29.701
flat angles P-C4'-P energy: -21.681
tors. eta vs tors. theta energy: -43.558
Dist. restrs. and SS energy: 0.054 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.070 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 342
Temperature: 1.250000
Total energy: -500.519431 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.519431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.743400 (E_RNA)
where:
Base-Base interactions energy: -368.971
where: short stacking energy: -144.129
Base-Backbone interact. energy: -0.011
local terms energy: -131.761808
where:
bonds (distance) C4'-P energy: -21.573
bonds (distance) P-C4' energy: -23.850
flat angles C4'-P-C4' energy: -25.534
flat angles P-C4'-P energy: -16.734
tors. eta vs tors. theta energy: -44.070
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: 9, replica: 10
=====================================
Write number: 342
Temperature: 1.300000
Total energy: -434.322287 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -434.322287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -435.166451 (E_RNA)
where:
Base-Base interactions energy: -313.367
where: short stacking energy: -115.510
Base-Backbone interact. energy: -0.096
local terms energy: -122.307508
where:
bonds (distance) C4'-P energy: -27.242
bonds (distance) P-C4' energy: -16.903
flat angles C4'-P-C4' energy: -25.213
flat angles P-C4'-P energy: -21.019
tors. eta vs tors. theta energy: -31.930
Dist. restrs. and SS energy: 0.844 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.605 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 342
Temperature: 1.350000
Total energy: -427.829096 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -427.829096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -431.282366 (E_RNA)
where:
Base-Base interactions energy: -317.730
where: short stacking energy: -118.581
Base-Backbone interact. energy: -0.310
local terms energy: -113.242711
where:
bonds (distance) C4'-P energy: -21.067
bonds (distance) P-C4' energy: -25.656
flat angles C4'-P-C4' energy: -17.982
flat angles P-C4'-P energy: -16.705
tors. eta vs tors. theta energy: -31.833
Dist. restrs. and SS energy: 3.453 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 343
Temperature: 0.900000
Total energy: -563.720412 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.720412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -564.131225 (E_RNA)
where:
Base-Base interactions energy: -398.144
where: short stacking energy: -159.843
Base-Backbone interact. energy: -0.001
local terms energy: -165.986386
where:
bonds (distance) C4'-P energy: -28.793
bonds (distance) P-C4' energy: -23.027
flat angles C4'-P-C4' energy: -34.685
flat angles P-C4'-P energy: -26.396
tors. eta vs tors. theta energy: -53.085
Dist. restrs. and SS energy: 0.411 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 343
Temperature: 0.950000
Total energy: -554.464364 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.464364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.696266 (E_RNA)
where:
Base-Base interactions energy: -388.026
where: short stacking energy: -148.995
Base-Backbone interact. energy: -0.001
local terms energy: -167.054617
where:
bonds (distance) C4'-P energy: -29.634
bonds (distance) P-C4' energy: -31.417
flat angles C4'-P-C4' energy: -34.333
flat angles P-C4'-P energy: -26.952
tors. eta vs tors. theta energy: -44.719
Dist. restrs. and SS energy: 0.232 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.385 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 343
Temperature: 1.000000
Total energy: -548.180383 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.180383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.776634 (E_RNA)
where:
Base-Base interactions energy: -388.641
where: short stacking energy: -153.779
Base-Backbone interact. energy: -0.092
local terms energy: -160.043367
where:
bonds (distance) C4'-P energy: -28.629
bonds (distance) P-C4' energy: -30.536
flat angles C4'-P-C4' energy: -32.576
flat angles P-C4'-P energy: -23.505
tors. eta vs tors. theta energy: -44.797
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: 4, replica: 1
=====================================
Write number: 343
Temperature: 1.050000
Total energy: -552.649967 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.649967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.758370 (E_RNA)
where:
Base-Base interactions energy: -395.745
where: short stacking energy: -159.774
Base-Backbone interact. energy: -0.033
local terms energy: -156.980419
where:
bonds (distance) C4'-P energy: -22.630
bonds (distance) P-C4' energy: -25.629
flat angles C4'-P-C4' energy: -34.705
flat angles P-C4'-P energy: -22.903
tors. eta vs tors. theta energy: -51.113
Dist. restrs. and SS energy: 0.108 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 343
Temperature: 1.100000
Total energy: -531.019401 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.019401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.617416 (E_RNA)
where:
Base-Base interactions energy: -386.724
where: short stacking energy: -154.603
Base-Backbone interact. energy: -0.001
local terms energy: -144.892279
where:
bonds (distance) C4'-P energy: -24.126
bonds (distance) P-C4' energy: -23.144
flat angles C4'-P-C4' energy: -27.101
flat angles P-C4'-P energy: -23.295
tors. eta vs tors. theta energy: -47.225
Dist. restrs. and SS energy: 0.598 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 343
Temperature: 1.150000
Total energy: -513.219688 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.219688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.292561 (E_RNA)
where:
Base-Base interactions energy: -371.425
where: short stacking energy: -147.546
Base-Backbone interact. energy: -0.123
local terms energy: -141.744803
where:
bonds (distance) C4'-P energy: -27.762
bonds (distance) P-C4' energy: -19.621
flat angles C4'-P-C4' energy: -25.722
flat angles P-C4'-P energy: -24.216
tors. eta vs tors. theta energy: -44.424
Dist. restrs. and SS energy: 0.073 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 343
Temperature: 1.200000
Total energy: -494.238413 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -494.238413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -494.914700 (E_RNA)
where:
Base-Base interactions energy: -368.731
where: short stacking energy: -143.989
Base-Backbone interact. energy: -0.182
local terms energy: -126.001282
where:
bonds (distance) C4'-P energy: -20.987
bonds (distance) P-C4' energy: -25.281
flat angles C4'-P-C4' energy: -23.012
flat angles P-C4'-P energy: -14.118
tors. eta vs tors. theta energy: -42.603
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: 9
=====================================
Write number: 343
Temperature: 1.250000
Total energy: -500.990617 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.990617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.796317 (E_RNA)
where:
Base-Base interactions energy: -370.202
where: short stacking energy: -143.182
Base-Backbone interact. energy: 0.017
local terms energy: -131.761136
where:
bonds (distance) C4'-P energy: -20.136
bonds (distance) P-C4' energy: -23.194
flat angles C4'-P-C4' energy: -27.200
flat angles P-C4'-P energy: -19.019
tors. eta vs tors. theta energy: -42.212
Dist. restrs. and SS energy: 0.806 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.150 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 343
Temperature: 1.300000
Total energy: -447.896505 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -447.896505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -448.862329 (E_RNA)
where:
Base-Base interactions energy: -316.396
where: short stacking energy: -115.091
Base-Backbone interact. energy: -0.490
local terms energy: -131.976179
where:
bonds (distance) C4'-P energy: -29.389
bonds (distance) P-C4' energy: -29.742
flat angles C4'-P-C4' energy: -23.275
flat angles P-C4'-P energy: -16.359
tors. eta vs tors. theta energy: -33.212
Dist. restrs. and SS energy: 0.966 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 343
Temperature: 1.350000
Total energy: -407.072717 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -407.072717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -411.299866 (E_RNA)
where:
Base-Base interactions energy: -294.296
where: short stacking energy: -109.529
Base-Backbone interact. energy: 0.353
local terms energy: -117.357445
where:
bonds (distance) C4'-P energy: -22.161
bonds (distance) P-C4' energy: -20.036
flat angles C4'-P-C4' energy: -27.912
flat angles P-C4'-P energy: -14.782
tors. eta vs tors. theta energy: -32.466
Dist. restrs. and SS energy: 4.227 (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: 2
=====================================
Write number: 344
Temperature: 0.900000
Total energy: -565.009257 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.009257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.384192 (E_RNA)
where:
Base-Base interactions energy: -396.940
where: short stacking energy: -159.403
Base-Backbone interact. energy: 1.033
local terms energy: -169.477407
where:
bonds (distance) C4'-P energy: -28.090
bonds (distance) P-C4' energy: -30.720
flat angles C4'-P-C4' energy: -33.977
flat angles P-C4'-P energy: -26.475
tors. eta vs tors. theta energy: -50.215
Dist. restrs. and SS energy: 0.375 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 344
Temperature: 0.950000
Total energy: -552.733060 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.733060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.904778 (E_RNA)
where:
Base-Base interactions energy: -388.397
where: short stacking energy: -153.671
Base-Backbone interact. energy: -0.002
local terms energy: -164.506094
where:
bonds (distance) C4'-P energy: -32.469
bonds (distance) P-C4' energy: -24.342
flat angles C4'-P-C4' energy: -31.528
flat angles P-C4'-P energy: -29.051
tors. eta vs tors. theta energy: -47.117
Dist. restrs. and SS energy: 0.172 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 344
Temperature: 1.000000
Total energy: -554.637432 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.637432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.684786 (E_RNA)
where:
Base-Base interactions energy: -388.457
where: short stacking energy: -153.203
Base-Backbone interact. energy: -0.003
local terms energy: -166.224580
where:
bonds (distance) C4'-P energy: -28.918
bonds (distance) P-C4' energy: -24.957
flat angles C4'-P-C4' energy: -35.767
flat angles P-C4'-P energy: -28.540
tors. eta vs tors. theta energy: -48.043
Dist. restrs. and SS energy: 0.047 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 344
Temperature: 1.050000
Total energy: -533.959708 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.959708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.245342 (E_RNA)
where:
Base-Base interactions energy: -385.451
where: short stacking energy: -145.864
Base-Backbone interact. energy: -0.156
local terms energy: -148.638595
where:
bonds (distance) C4'-P energy: -26.922
bonds (distance) P-C4' energy: -21.905
flat angles C4'-P-C4' energy: -26.307
flat angles P-C4'-P energy: -23.409
tors. eta vs tors. theta energy: -50.095
Dist. restrs. and SS energy: 0.286 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 344
Temperature: 1.100000
Total energy: -519.755666 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.755666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.923682 (E_RNA)
where:
Base-Base interactions energy: -366.835
where: short stacking energy: -135.229
Base-Backbone interact. energy: -0.001
local terms energy: -153.087134
where:
bonds (distance) C4'-P energy: -27.695
bonds (distance) P-C4' energy: -27.286
flat angles C4'-P-C4' energy: -31.789
flat angles P-C4'-P energy: -21.022
tors. eta vs tors. theta energy: -45.296
Dist. restrs. and SS energy: 0.168 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 344
Temperature: 1.150000
Total energy: -524.496602 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.496602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.853331 (E_RNA)
where:
Base-Base interactions energy: -376.572
where: short stacking energy: -143.449
Base-Backbone interact. energy: -0.127
local terms energy: -148.314252
where:
bonds (distance) C4'-P energy: -25.877
bonds (distance) P-C4' energy: -24.925
flat angles C4'-P-C4' energy: -29.148
flat angles P-C4'-P energy: -26.044
tors. eta vs tors. theta energy: -42.321
Dist. restrs. and SS energy: 0.357 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.159 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 344
Temperature: 1.200000
Total energy: -502.733955 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.733955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.368251 (E_RNA)
where:
Base-Base interactions energy: -367.334
where: short stacking energy: -144.186
Base-Backbone interact. energy: -0.025
local terms energy: -137.213736
where:
bonds (distance) C4'-P energy: -21.238
bonds (distance) P-C4' energy: -24.119
flat angles C4'-P-C4' energy: -27.588
flat angles P-C4'-P energy: -18.272
tors. eta vs tors. theta energy: -45.997
Dist. restrs. and SS energy: 0.634 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.204 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 344
Temperature: 1.250000
Total energy: -521.798914 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.798914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.236508 (E_RNA)
where:
Base-Base interactions energy: -378.606
where: short stacking energy: -146.904
Base-Backbone interact. energy: -0.169
local terms energy: -143.461606
where:
bonds (distance) C4'-P energy: -21.085
bonds (distance) P-C4' energy: -27.142
flat angles C4'-P-C4' energy: -27.845
flat angles P-C4'-P energy: -23.412
tors. eta vs tors. theta energy: -43.977
Dist. restrs. and SS energy: 0.438 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 344
Temperature: 1.300000
Total energy: -430.140009 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -430.140009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -434.272336 (E_RNA)
where:
Base-Base interactions energy: -303.658
where: short stacking energy: -111.717
Base-Backbone interact. energy: 2.590
local terms energy: -137.475792
where:
bonds (distance) C4'-P energy: -24.030
bonds (distance) P-C4' energy: -25.890
flat angles C4'-P-C4' energy: -27.077
flat angles P-C4'-P energy: -24.833
tors. eta vs tors. theta energy: -35.647
Dist. restrs. and SS energy: 4.132 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 4.271 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 344
Temperature: 1.350000
Total energy: -442.299009 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -442.299009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -444.352137 (E_RNA)
where:
Base-Base interactions energy: -330.324
where: short stacking energy: -118.204
Base-Backbone interact. energy: -0.313
local terms energy: -113.714979
where:
bonds (distance) C4'-P energy: -17.169
bonds (distance) P-C4' energy: -17.155
flat angles C4'-P-C4' energy: -29.361
flat angles P-C4'-P energy: -15.401
tors. eta vs tors. theta energy: -34.628
Dist. restrs. and SS energy: 2.053 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 345
Temperature: 0.900000
Total energy: -554.912488 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.912488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.009687 (E_RNA)
where:
Base-Base interactions energy: -398.446
where: short stacking energy: -159.982
Base-Backbone interact. energy: -0.003
local terms energy: -156.561115
where:
bonds (distance) C4'-P energy: -23.504
bonds (distance) P-C4' energy: -29.569
flat angles C4'-P-C4' energy: -31.329
flat angles P-C4'-P energy: -27.177
tors. eta vs tors. theta energy: -44.982
Dist. restrs. and SS energy: 0.097 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 345
Temperature: 0.950000
Total energy: -550.887803 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.887803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.107625 (E_RNA)
where:
Base-Base interactions energy: -396.513
where: short stacking energy: -155.474
Base-Backbone interact. energy: -0.009
local terms energy: -154.584910
where:
bonds (distance) C4'-P energy: -26.367
bonds (distance) P-C4' energy: -26.543
flat angles C4'-P-C4' energy: -32.441
flat angles P-C4'-P energy: -21.926
tors. eta vs tors. theta energy: -47.308
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: 3
=====================================
Write number: 345
Temperature: 1.000000
Total energy: -548.952699 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.952699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.110244 (E_RNA)
where:
Base-Base interactions energy: -390.388
where: short stacking energy: -150.664
Base-Backbone interact. energy: -0.001
local terms energy: -158.721306
where:
bonds (distance) C4'-P energy: -27.809
bonds (distance) P-C4' energy: -27.563
flat angles C4'-P-C4' energy: -32.943
flat angles P-C4'-P energy: -19.918
tors. eta vs tors. theta energy: -50.489
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: 1
=====================================
Write number: 345
Temperature: 1.050000
Total energy: -541.492497 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.492497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.539058 (E_RNA)
where:
Base-Base interactions energy: -389.022
where: short stacking energy: -151.399
Base-Backbone interact. energy: -0.031
local terms energy: -154.979500
where:
bonds (distance) C4'-P energy: -25.243
bonds (distance) P-C4' energy: -30.066
flat angles C4'-P-C4' energy: -30.639
flat angles P-C4'-P energy: -25.160
tors. eta vs tors. theta energy: -43.872
Dist. restrs. and SS energy: 0.047 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.493 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 345
Temperature: 1.100000
Total energy: -529.928769 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.928769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.159929 (E_RNA)
where:
Base-Base interactions energy: -388.943
where: short stacking energy: -149.055
Base-Backbone interact. energy: -0.002
local terms energy: -143.031874
where:
bonds (distance) C4'-P energy: -21.746
bonds (distance) P-C4' energy: -24.956
flat angles C4'-P-C4' energy: -29.044
flat angles P-C4'-P energy: -19.347
tors. eta vs tors. theta energy: -47.939
Dist. restrs. and SS energy: 0.231 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.818 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 345
Temperature: 1.150000
Total energy: -521.155991 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.155991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.320049 (E_RNA)
where:
Base-Base interactions energy: -378.543
where: short stacking energy: -145.681
Base-Backbone interact. energy: -0.534
local terms energy: -142.242797
where:
bonds (distance) C4'-P energy: -24.038
bonds (distance) P-C4' energy: -21.675
flat angles C4'-P-C4' energy: -32.712
flat angles P-C4'-P energy: -15.280
tors. eta vs tors. theta energy: -48.538
Dist. restrs. and SS energy: 0.164 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 345
Temperature: 1.200000
Total energy: -505.864021 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.864021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.915082 (E_RNA)
where:
Base-Base interactions energy: -357.999
where: short stacking energy: -139.196
Base-Backbone interact. energy: -0.088
local terms energy: -150.266687
where:
bonds (distance) C4'-P energy: -28.893
bonds (distance) P-C4' energy: -25.823
flat angles C4'-P-C4' energy: -29.342
flat angles P-C4'-P energy: -23.357
tors. eta vs tors. theta energy: -42.851
Dist. restrs. and SS energy: 0.051 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.439 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 345
Temperature: 1.250000
Total energy: -514.612301 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.612301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.075273 (E_RNA)
where:
Base-Base interactions energy: -367.920
where: short stacking energy: -140.384
Base-Backbone interact. energy: -0.308
local terms energy: -146.847596
where:
bonds (distance) C4'-P energy: -23.630
bonds (distance) P-C4' energy: -25.461
flat angles C4'-P-C4' energy: -29.600
flat angles P-C4'-P energy: -23.470
tors. eta vs tors. theta energy: -44.687
Dist. restrs. and SS energy: 0.463 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 345
Temperature: 1.300000
Total energy: -415.751726 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -415.751726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -421.713358 (E_RNA)
where:
Base-Base interactions energy: -296.795
where: short stacking energy: -104.309
Base-Backbone interact. energy: -0.021
local terms energy: -124.897358
where:
bonds (distance) C4'-P energy: -20.716
bonds (distance) P-C4' energy: -26.969
flat angles C4'-P-C4' energy: -26.465
flat angles P-C4'-P energy: -20.715
tors. eta vs tors. theta energy: -30.032
Dist. restrs. and SS energy: 5.962 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 345
Temperature: 1.350000
Total energy: -434.582217 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -434.582217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -437.028390 (E_RNA)
where:
Base-Base interactions energy: -304.994
where: short stacking energy: -115.650
Base-Backbone interact. energy: 0.598
local terms energy: -132.853440
where:
bonds (distance) C4'-P energy: -20.069
bonds (distance) P-C4' energy: -30.097
flat angles C4'-P-C4' energy: -31.195
flat angles P-C4'-P energy: -17.197
tors. eta vs tors. theta energy: -34.296
Dist. restrs. and SS energy: 2.446 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.220 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 346
Temperature: 0.900000
Total energy: -569.652106 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -569.652106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -569.918453 (E_RNA)
where:
Base-Base interactions energy: -404.125
where: short stacking energy: -161.140
Base-Backbone interact. energy: -0.003
local terms energy: -165.790757
where:
bonds (distance) C4'-P energy: -27.691
bonds (distance) P-C4' energy: -26.660
flat angles C4'-P-C4' energy: -32.635
flat angles P-C4'-P energy: -27.102
tors. eta vs tors. theta energy: -51.702
Dist. restrs. and SS energy: 0.266 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 346
Temperature: 0.950000
Total energy: -566.159017 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -566.159017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -566.409193 (E_RNA)
where:
Base-Base interactions energy: -405.501
where: short stacking energy: -156.902
Base-Backbone interact. energy: -0.002
local terms energy: -160.906658
where:
bonds (distance) C4'-P energy: -25.700
bonds (distance) P-C4' energy: -26.294
flat angles C4'-P-C4' energy: -31.586
flat angles P-C4'-P energy: -27.433
tors. eta vs tors. theta energy: -49.894
Dist. restrs. and SS energy: 0.250 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 346
Temperature: 1.000000
Total energy: -545.818948 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.818948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.968091 (E_RNA)
where:
Base-Base interactions energy: -393.068
where: short stacking energy: -155.970
Base-Backbone interact. energy: 0.174
local terms energy: -153.074136
where:
bonds (distance) C4'-P energy: -27.349
bonds (distance) P-C4' energy: -24.908
flat angles C4'-P-C4' energy: -33.021
flat angles P-C4'-P energy: -22.241
tors. eta vs tors. theta energy: -45.554
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: 4, replica: 1
=====================================
Write number: 346
Temperature: 1.050000
Total energy: -538.625891 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.625891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.254004 (E_RNA)
where:
Base-Base interactions energy: -384.342
where: short stacking energy: -156.425
Base-Backbone interact. energy: -0.002
local terms energy: -155.745877
where:
bonds (distance) C4'-P energy: -27.448
bonds (distance) P-C4' energy: -27.064
flat angles C4'-P-C4' energy: -30.891
flat angles P-C4'-P energy: -21.506
tors. eta vs tors. theta energy: -48.837
Dist. restrs. and SS energy: 0.628 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.836 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 346
Temperature: 1.100000
Total energy: -518.876116 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.876116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.960899 (E_RNA)
where:
Base-Base interactions energy: -377.550
where: short stacking energy: -148.223
Base-Backbone interact. energy: -0.050
local terms energy: -142.130607
where:
bonds (distance) C4'-P energy: -19.482
bonds (distance) P-C4' energy: -25.278
flat angles C4'-P-C4' energy: -29.841
flat angles P-C4'-P energy: -21.287
tors. eta vs tors. theta energy: -46.242
Dist. restrs. and SS energy: 0.085 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.770 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 346
Temperature: 1.150000
Total energy: -527.876946 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.876946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.135946 (E_RNA)
where:
Base-Base interactions energy: -380.815
where: short stacking energy: -147.664
Base-Backbone interact. energy: -0.013
local terms energy: -147.307368
where:
bonds (distance) C4'-P energy: -26.397
bonds (distance) P-C4' energy: -23.141
flat angles C4'-P-C4' energy: -28.036
flat angles P-C4'-P energy: -20.887
tors. eta vs tors. theta energy: -48.848
Dist. restrs. and SS energy: 0.259 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 346
Temperature: 1.200000
Total energy: -518.049725 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.049725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.128180 (E_RNA)
where:
Base-Base interactions energy: -369.600
where: short stacking energy: -138.351
Base-Backbone interact. energy: -0.224
local terms energy: -148.304699
where:
bonds (distance) C4'-P energy: -21.286
bonds (distance) P-C4' energy: -32.423
flat angles C4'-P-C4' energy: -30.704
flat angles P-C4'-P energy: -20.371
tors. eta vs tors. theta energy: -43.522
Dist. restrs. and SS energy: 0.078 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 346
Temperature: 1.250000
Total energy: -510.168381 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.168381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.675303 (E_RNA)
where:
Base-Base interactions energy: -376.847
where: short stacking energy: -148.594
Base-Backbone interact. energy: 1.264
local terms energy: -135.093198
where:
bonds (distance) C4'-P energy: -13.897
bonds (distance) P-C4' energy: -24.133
flat angles C4'-P-C4' energy: -29.154
flat angles P-C4'-P energy: -20.100
tors. eta vs tors. theta energy: -47.809
Dist. restrs. and SS energy: 0.507 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 346
Temperature: 1.300000
Total energy: -416.040432 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -416.040432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -419.513810 (E_RNA)
where:
Base-Base interactions energy: -307.489
where: short stacking energy: -110.075
Base-Backbone interact. energy: -0.896
local terms energy: -111.129362
where:
bonds (distance) C4'-P energy: -22.338
bonds (distance) P-C4' energy: -22.213
flat angles C4'-P-C4' energy: -25.273
flat angles P-C4'-P energy: -13.295
tors. eta vs tors. theta energy: -28.010
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: 10, replica: 10
=====================================
Write number: 346
Temperature: 1.350000
Total energy: -423.225574 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -423.225574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -423.910320 (E_RNA)
where:
Base-Base interactions energy: -314.062
where: short stacking energy: -104.792
Base-Backbone interact. energy: -1.146
local terms energy: -108.740357
where:
bonds (distance) C4'-P energy: -19.692
bonds (distance) P-C4' energy: -18.479
flat angles C4'-P-C4' energy: -25.912
flat angles P-C4'-P energy: -14.273
tors. eta vs tors. theta energy: -30.385
Dist. restrs. and SS energy: 0.685 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.037 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 347
Temperature: 0.900000
Total energy: -561.227486 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.227486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.377093 (E_RNA)
where:
Base-Base interactions energy: -391.650
where: short stacking energy: -153.496
Base-Backbone interact. energy: -0.332
local terms energy: -169.395554
where:
bonds (distance) C4'-P energy: -30.222
bonds (distance) P-C4' energy: -30.761
flat angles C4'-P-C4' energy: -33.699
flat angles P-C4'-P energy: -24.528
tors. eta vs tors. theta energy: -50.186
Dist. restrs. and SS energy: 0.150 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 347
Temperature: 0.950000
Total energy: -553.000689 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.000689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.181884 (E_RNA)
where:
Base-Base interactions energy: -399.795
where: short stacking energy: -159.553
Base-Backbone interact. energy: -0.003
local terms energy: -153.383351
where:
bonds (distance) C4'-P energy: -24.934
bonds (distance) P-C4' energy: -28.513
flat angles C4'-P-C4' energy: -34.790
flat angles P-C4'-P energy: -18.860
tors. eta vs tors. theta energy: -46.286
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: 2
=====================================
Write number: 347
Temperature: 1.000000
Total energy: -544.506994 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.506994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.785908 (E_RNA)
where:
Base-Base interactions energy: -388.179
where: short stacking energy: -152.171
Base-Backbone interact. energy: -0.001
local terms energy: -156.605822
where:
bonds (distance) C4'-P energy: -25.035
bonds (distance) P-C4' energy: -28.153
flat angles C4'-P-C4' energy: -27.833
flat angles P-C4'-P energy: -26.271
tors. eta vs tors. theta energy: -49.314
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: 1
=====================================
Write number: 347
Temperature: 1.050000
Total energy: -537.843007 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.843007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.045697 (E_RNA)
where:
Base-Base interactions energy: -377.351
where: short stacking energy: -152.998
Base-Backbone interact. energy: -0.280
local terms energy: -160.413967
where:
bonds (distance) C4'-P energy: -27.563
bonds (distance) P-C4' energy: -27.643
flat angles C4'-P-C4' energy: -32.972
flat angles P-C4'-P energy: -23.350
tors. eta vs tors. theta energy: -48.885
Dist. restrs. and SS energy: 0.203 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 347
Temperature: 1.100000
Total energy: -530.287036 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.287036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.699315 (E_RNA)
where:
Base-Base interactions energy: -382.401
where: short stacking energy: -150.620
Base-Backbone interact. energy: -0.002
local terms energy: -148.540894
where:
bonds (distance) C4'-P energy: -30.208
bonds (distance) P-C4' energy: -19.456
flat angles C4'-P-C4' energy: -29.138
flat angles P-C4'-P energy: -23.691
tors. eta vs tors. theta energy: -46.048
Dist. restrs. and SS energy: 0.412 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.245 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 347
Temperature: 1.150000
Total energy: -522.524678 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.524678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.862687 (E_RNA)
where:
Base-Base interactions energy: -381.532
where: short stacking energy: -147.677
Base-Backbone interact. energy: -0.009
local terms energy: -141.321660
where:
bonds (distance) C4'-P energy: -25.058
bonds (distance) P-C4' energy: -28.251
flat angles C4'-P-C4' energy: -28.028
flat angles P-C4'-P energy: -16.152
tors. eta vs tors. theta energy: -43.832
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: 7, replica: 5
=====================================
Write number: 347
Temperature: 1.200000
Total energy: -507.335483 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.335483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.544013 (E_RNA)
where:
Base-Base interactions energy: -365.646
where: short stacking energy: -141.867
Base-Backbone interact. energy: -0.178
local terms energy: -141.720746
where:
bonds (distance) C4'-P energy: -19.439
bonds (distance) P-C4' energy: -30.295
flat angles C4'-P-C4' energy: -28.615
flat angles P-C4'-P energy: -14.583
tors. eta vs tors. theta energy: -48.789
Dist. restrs. and SS energy: 0.209 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 347
Temperature: 1.250000
Total energy: -502.473602 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.473602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.820049 (E_RNA)
where:
Base-Base interactions energy: -365.563
where: short stacking energy: -142.825
Base-Backbone interact. energy: 0.886
local terms energy: -140.528935
where:
bonds (distance) C4'-P energy: -20.179
bonds (distance) P-C4' energy: -25.146
flat angles C4'-P-C4' energy: -27.337
flat angles P-C4'-P energy: -26.509
tors. eta vs tors. theta energy: -41.359
Dist. restrs. and SS energy: 0.346 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.386 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 347
Temperature: 1.300000
Total energy: -432.117487 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -432.117487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -434.080066 (E_RNA)
where:
Base-Base interactions energy: -312.404
where: short stacking energy: -121.966
Base-Backbone interact. energy: -0.957
local terms energy: -121.261101
where:
bonds (distance) C4'-P energy: -25.651
bonds (distance) P-C4' energy: -18.882
flat angles C4'-P-C4' energy: -27.193
flat angles P-C4'-P energy: -18.674
tors. eta vs tors. theta energy: -30.862
Dist. restrs. and SS energy: 1.963 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.541 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 347
Temperature: 1.350000
Total energy: -429.501197 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -429.501197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -430.605689 (E_RNA)
where:
Base-Base interactions energy: -323.840
where: short stacking energy: -114.985
Base-Backbone interact. energy: 2.330
local terms energy: -109.129679
where:
bonds (distance) C4'-P energy: -18.641
bonds (distance) P-C4' energy: -22.286
flat angles C4'-P-C4' energy: -25.138
flat angles P-C4'-P energy: -12.725
tors. eta vs tors. theta energy: -30.339
Dist. restrs. and SS energy: 1.104 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.034 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 348
Temperature: 0.900000
Total energy: -565.623491 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.623491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.891130 (E_RNA)
where:
Base-Base interactions energy: -406.186
where: short stacking energy: -164.030
Base-Backbone interact. energy: -0.004
local terms energy: -159.701612
where:
bonds (distance) C4'-P energy: -23.495
bonds (distance) P-C4' energy: -28.433
flat angles C4'-P-C4' energy: -31.889
flat angles P-C4'-P energy: -26.181
tors. eta vs tors. theta energy: -49.704
Dist. restrs. and SS energy: 0.268 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 348
Temperature: 0.950000
Total energy: -561.224756 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.224756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.393824 (E_RNA)
where:
Base-Base interactions energy: -397.993
where: short stacking energy: -162.164
Base-Backbone interact. energy: -0.260
local terms energy: -163.212770
where:
bonds (distance) C4'-P energy: -29.661
bonds (distance) P-C4' energy: -27.233
flat angles C4'-P-C4' energy: -32.961
flat angles P-C4'-P energy: -21.419
tors. eta vs tors. theta energy: -51.940
Dist. restrs. and SS energy: 0.169 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.072 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 348
Temperature: 1.000000
Total energy: -551.770596 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.770596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.097149 (E_RNA)
where:
Base-Base interactions energy: -397.817
where: short stacking energy: -158.685
Base-Backbone interact. energy: -0.001
local terms energy: -154.279704
where:
bonds (distance) C4'-P energy: -20.283
bonds (distance) P-C4' energy: -26.042
flat angles C4'-P-C4' energy: -32.266
flat angles P-C4'-P energy: -26.740
tors. eta vs tors. theta energy: -48.948
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: 2
=====================================
Write number: 348
Temperature: 1.050000
Total energy: -528.278380 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.278380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.521299 (E_RNA)
where:
Base-Base interactions energy: -385.338
where: short stacking energy: -151.500
Base-Backbone interact. energy: -0.182
local terms energy: -143.001952
where:
bonds (distance) C4'-P energy: -24.757
bonds (distance) P-C4' energy: -27.550
flat angles C4'-P-C4' energy: -24.366
flat angles P-C4'-P energy: -22.783
tors. eta vs tors. theta energy: -43.547
Dist. restrs. and SS energy: 0.243 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 348
Temperature: 1.100000
Total energy: -519.888489 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.888489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.115332 (E_RNA)
where:
Base-Base interactions energy: -373.766
where: short stacking energy: -141.402
Base-Backbone interact. energy: -0.073
local terms energy: -146.276262
where:
bonds (distance) C4'-P energy: -27.901
bonds (distance) P-C4' energy: -28.475
flat angles C4'-P-C4' energy: -23.959
flat angles P-C4'-P energy: -20.495
tors. eta vs tors. theta energy: -45.446
Dist. restrs. and SS energy: 0.227 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 348
Temperature: 1.150000
Total energy: -523.786219 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.786219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.059595 (E_RNA)
where:
Base-Base interactions energy: -381.428
where: short stacking energy: -148.558
Base-Backbone interact. energy: -0.576
local terms energy: -143.727430
where:
bonds (distance) C4'-P energy: -21.739
bonds (distance) P-C4' energy: -27.833
flat angles C4'-P-C4' energy: -28.030
flat angles P-C4'-P energy: -21.554
tors. eta vs tors. theta energy: -44.571
Dist. restrs. and SS energy: 0.273 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.672 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 348
Temperature: 1.200000
Total energy: -518.314584 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.314584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.547393 (E_RNA)
where:
Base-Base interactions energy: -371.138
where: short stacking energy: -138.627
Base-Backbone interact. energy: -0.214
local terms energy: -147.480828
where:
bonds (distance) C4'-P energy: -27.268
bonds (distance) P-C4' energy: -23.334
flat angles C4'-P-C4' energy: -30.845
flat angles P-C4'-P energy: -21.555
tors. eta vs tors. theta energy: -44.479
Dist. restrs. and SS energy: 0.233 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.286 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 348
Temperature: 1.250000
Total energy: -506.464450 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.464450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.323318 (E_RNA)
where:
Base-Base interactions energy: -369.849
where: short stacking energy: -142.841
Base-Backbone interact. energy: -0.014
local terms energy: -137.460604
where:
bonds (distance) C4'-P energy: -26.368
bonds (distance) P-C4' energy: -22.689
flat angles C4'-P-C4' energy: -24.660
flat angles P-C4'-P energy: -18.398
tors. eta vs tors. theta energy: -45.347
Dist. restrs. and SS energy: 0.859 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 348
Temperature: 1.300000
Total energy: -434.597808 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -434.597808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -437.656962 (E_RNA)
where:
Base-Base interactions energy: -313.302
where: short stacking energy: -118.172
Base-Backbone interact. energy: -0.656
local terms energy: -123.698817
where:
bonds (distance) C4'-P energy: -19.269
bonds (distance) P-C4' energy: -24.331
flat angles C4'-P-C4' energy: -26.241
flat angles P-C4'-P energy: -18.825
tors. eta vs tors. theta energy: -35.034
Dist. restrs. and SS energy: 3.059 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 348
Temperature: 1.350000
Total energy: -441.371224 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -441.371224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -444.406755 (E_RNA)
where:
Base-Base interactions energy: -302.044
where: short stacking energy: -108.673
Base-Backbone interact. energy: -1.398
local terms energy: -140.964565
where:
bonds (distance) C4'-P energy: -28.975
bonds (distance) P-C4' energy: -28.799
flat angles C4'-P-C4' energy: -27.752
flat angles P-C4'-P energy: -18.308
tors. eta vs tors. theta energy: -37.131
Dist. restrs. and SS energy: 3.036 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 349
Temperature: 0.900000
Total energy: -562.466763 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.466763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.620495 (E_RNA)
where:
Base-Base interactions energy: -402.088
where: short stacking energy: -159.278
Base-Backbone interact. energy: -0.000
local terms energy: -160.532139
where:
bonds (distance) C4'-P energy: -30.190
bonds (distance) P-C4' energy: -26.995
flat angles C4'-P-C4' energy: -33.179
flat angles P-C4'-P energy: -20.956
tors. eta vs tors. theta energy: -49.212
Dist. restrs. and SS energy: 0.154 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 349
Temperature: 0.950000
Total energy: -546.048634 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.048634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.425387 (E_RNA)
where:
Base-Base interactions energy: -391.871
where: short stacking energy: -152.736
Base-Backbone interact. energy: -0.239
local terms energy: -154.755835
where:
bonds (distance) C4'-P energy: -30.577
bonds (distance) P-C4' energy: -20.978
flat angles C4'-P-C4' energy: -30.824
flat angles P-C4'-P energy: -23.099
tors. eta vs tors. theta energy: -49.277
Dist. restrs. and SS energy: 0.377 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.440 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 349
Temperature: 1.000000
Total energy: -548.645209 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.645209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.881554 (E_RNA)
where:
Base-Base interactions energy: -381.832
where: short stacking energy: -152.319
Base-Backbone interact. energy: -0.226
local terms energy: -167.290302
where:
bonds (distance) C4'-P energy: -28.549
bonds (distance) P-C4' energy: -29.529
flat angles C4'-P-C4' energy: -35.324
flat angles P-C4'-P energy: -24.639
tors. eta vs tors. theta energy: -49.249
Dist. restrs. and SS energy: 0.236 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.467 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 349
Temperature: 1.050000
Total energy: -543.555747 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.555747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.640299 (E_RNA)
where:
Base-Base interactions energy: -392.909
where: short stacking energy: -158.097
Base-Backbone interact. energy: 0.055
local terms energy: -150.786255
where:
bonds (distance) C4'-P energy: -27.821
bonds (distance) P-C4' energy: -22.733
flat angles C4'-P-C4' energy: -31.067
flat angles P-C4'-P energy: -20.539
tors. eta vs tors. theta energy: -48.626
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: 2
=====================================
Write number: 349
Temperature: 1.100000
Total energy: -547.001110 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.001110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.233665 (E_RNA)
where:
Base-Base interactions energy: -386.849
where: short stacking energy: -146.256
Base-Backbone interact. energy: -0.001
local terms energy: -160.384509
where:
bonds (distance) C4'-P energy: -26.154
bonds (distance) P-C4' energy: -30.754
flat angles C4'-P-C4' energy: -31.232
flat angles P-C4'-P energy: -25.265
tors. eta vs tors. theta energy: -46.980
Dist. restrs. and SS energy: 0.233 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 349
Temperature: 1.150000
Total energy: -534.326769 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.326769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.668267 (E_RNA)
where:
Base-Base interactions energy: -382.691
where: short stacking energy: -147.364
Base-Backbone interact. energy: -0.014
local terms energy: -151.962920
where:
bonds (distance) C4'-P energy: -28.868
bonds (distance) P-C4' energy: -29.513
flat angles C4'-P-C4' energy: -27.993
flat angles P-C4'-P energy: -19.141
tors. eta vs tors. theta energy: -46.449
Dist. restrs. and SS energy: 0.341 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 349
Temperature: 1.200000
Total energy: -505.448201 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.448201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.761638 (E_RNA)
where:
Base-Base interactions energy: -367.878
where: short stacking energy: -143.928
Base-Backbone interact. energy: -0.171
local terms energy: -137.712407
where:
bonds (distance) C4'-P energy: -26.051
bonds (distance) P-C4' energy: -19.320
flat angles C4'-P-C4' energy: -30.021
flat angles P-C4'-P energy: -21.110
tors. eta vs tors. theta energy: -41.211
Dist. restrs. and SS energy: 0.313 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 349
Temperature: 1.250000
Total energy: -502.732950 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.732950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.210084 (E_RNA)
where:
Base-Base interactions energy: -370.238
where: short stacking energy: -151.068
Base-Backbone interact. energy: 0.190
local terms energy: -133.161956
where:
bonds (distance) C4'-P energy: -21.636
bonds (distance) P-C4' energy: -16.422
flat angles C4'-P-C4' energy: -29.448
flat angles P-C4'-P energy: -17.655
tors. eta vs tors. theta energy: -48.000
Dist. restrs. and SS energy: 0.477 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 349
Temperature: 1.300000
Total energy: -423.736537 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -423.736537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -425.491013 (E_RNA)
where:
Base-Base interactions energy: -307.623
where: short stacking energy: -120.777
Base-Backbone interact. energy: 3.055
local terms energy: -123.602059
where:
bonds (distance) C4'-P energy: -27.678
bonds (distance) P-C4' energy: -17.305
flat angles C4'-P-C4' energy: -26.146
flat angles P-C4'-P energy: -15.649
tors. eta vs tors. theta energy: -36.824
Dist. restrs. and SS energy: 1.754 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.678 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 349
Temperature: 1.350000
Total energy: -432.532314 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -432.532314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -437.660342 (E_RNA)
where:
Base-Base interactions energy: -308.851
where: short stacking energy: -116.019
Base-Backbone interact. energy: -2.159
local terms energy: -126.651124
where:
bonds (distance) C4'-P energy: -23.536
bonds (distance) P-C4' energy: -27.934
flat angles C4'-P-C4' energy: -26.340
flat angles P-C4'-P energy: -13.964
tors. eta vs tors. theta energy: -34.878
Dist. restrs. and SS energy: 5.128 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 350
Temperature: 0.900000
Total energy: -566.728976 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -566.728976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -567.266360 (E_RNA)
where:
Base-Base interactions energy: -405.325
where: short stacking energy: -165.517
Base-Backbone interact. energy: -0.007
local terms energy: -161.934029
where:
bonds (distance) C4'-P energy: -25.520
bonds (distance) P-C4' energy: -32.662
flat angles C4'-P-C4' energy: -34.563
flat angles P-C4'-P energy: -19.814
tors. eta vs tors. theta energy: -49.375
Dist. restrs. and SS energy: 0.537 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 350
Temperature: 0.950000
Total energy: -550.327119 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.327119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.854461 (E_RNA)
where:
Base-Base interactions energy: -390.129
where: short stacking energy: -151.979
Base-Backbone interact. energy: -0.010
local terms energy: -160.951237
where:
bonds (distance) C4'-P energy: -24.968
bonds (distance) P-C4' energy: -30.491
flat angles C4'-P-C4' energy: -33.836
flat angles P-C4'-P energy: -23.019
tors. eta vs tors. theta energy: -48.637
Dist. restrs. and SS energy: 0.527 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.235 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 350
Temperature: 1.000000
Total energy: -550.864620 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.864620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.043360 (E_RNA)
where:
Base-Base interactions energy: -395.056
where: short stacking energy: -159.085
Base-Backbone interact. energy: -0.006
local terms energy: -156.674724
where:
bonds (distance) C4'-P energy: -21.849
bonds (distance) P-C4' energy: -28.835
flat angles C4'-P-C4' energy: -33.427
flat angles P-C4'-P energy: -21.992
tors. eta vs tors. theta energy: -50.571
Dist. restrs. and SS energy: 0.179 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.693 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 350
Temperature: 1.050000
Total energy: -524.488651 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.488651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.628988 (E_RNA)
where:
Base-Base interactions energy: -380.371
where: short stacking energy: -148.256
Base-Backbone interact. energy: 0.176
local terms energy: -144.434599
where:
bonds (distance) C4'-P energy: -24.230
bonds (distance) P-C4' energy: -23.561
flat angles C4'-P-C4' energy: -33.256
flat angles P-C4'-P energy: -19.233
tors. eta vs tors. theta energy: -44.156
Dist. restrs. and SS energy: 0.140 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 350
Temperature: 1.100000
Total energy: -541.450623 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.450623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.738908 (E_RNA)
where:
Base-Base interactions energy: -383.581
where: short stacking energy: -157.274
Base-Backbone interact. energy: -0.032
local terms energy: -158.125860
where:
bonds (distance) C4'-P energy: -23.481
bonds (distance) P-C4' energy: -31.419
flat angles C4'-P-C4' energy: -33.223
flat angles P-C4'-P energy: -21.256
tors. eta vs tors. theta energy: -48.747
Dist. restrs. and SS energy: 0.288 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 350
Temperature: 1.150000
Total energy: -524.761862 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.761862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.544359 (E_RNA)
where:
Base-Base interactions energy: -375.332
where: short stacking energy: -145.933
Base-Backbone interact. energy: -0.176
local terms energy: -150.036323
where:
bonds (distance) C4'-P energy: -29.119
bonds (distance) P-C4' energy: -29.047
flat angles C4'-P-C4' energy: -25.099
flat angles P-C4'-P energy: -22.549
tors. eta vs tors. theta energy: -44.222
Dist. restrs. and SS energy: 0.782 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 350
Temperature: 1.200000
Total energy: -506.844673 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.844673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.044026 (E_RNA)
where:
Base-Base interactions energy: -363.326
where: short stacking energy: -133.086
Base-Backbone interact. energy: -0.074
local terms energy: -143.644101
where:
bonds (distance) C4'-P energy: -20.446
bonds (distance) P-C4' energy: -27.632
flat angles C4'-P-C4' energy: -28.558
flat angles P-C4'-P energy: -23.949
tors. eta vs tors. theta energy: -43.059
Dist. restrs. and SS energy: 0.199 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 350
Temperature: 1.250000
Total energy: -502.790071 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.790071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.998373 (E_RNA)
where:
Base-Base interactions energy: -367.007
where: short stacking energy: -139.292
Base-Backbone interact. energy: -0.001
local terms energy: -136.020061
where:
bonds (distance) C4'-P energy: -19.532
bonds (distance) P-C4' energy: -20.491
flat angles C4'-P-C4' energy: -29.757
flat angles P-C4'-P energy: -20.393
tors. eta vs tors. theta energy: -45.847
Dist. restrs. and SS energy: 0.208 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.030 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 350
Temperature: 1.300000
Total energy: -456.343753 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -456.343753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -457.692003 (E_RNA)
where:
Base-Base interactions energy: -325.372
where: short stacking energy: -123.593
Base-Backbone interact. energy: -1.192
local terms energy: -131.128178
where:
bonds (distance) C4'-P energy: -17.307
bonds (distance) P-C4' energy: -22.576
flat angles C4'-P-C4' energy: -29.198
flat angles P-C4'-P energy: -24.730
tors. eta vs tors. theta energy: -37.317
Dist. restrs. and SS energy: 1.348 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 350
Temperature: 1.350000
Total energy: -428.993681 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -428.993681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -431.526094 (E_RNA)
where:
Base-Base interactions energy: -317.533
where: short stacking energy: -127.732
Base-Backbone interact. energy: -0.064
local terms energy: -113.929293
where:
bonds (distance) C4'-P energy: -26.256
bonds (distance) P-C4' energy: -16.624
flat angles C4'-P-C4' energy: -24.960
flat angles P-C4'-P energy: -10.535
tors. eta vs tors. theta energy: -35.553
Dist. restrs. and SS energy: 2.532 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 351
Temperature: 0.900000
Total energy: -566.438462 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -566.438462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -566.484076 (E_RNA)
where:
Base-Base interactions energy: -406.985
where: short stacking energy: -156.362
Base-Backbone interact. energy: -0.030
local terms energy: -159.468255
where:
bonds (distance) C4'-P energy: -27.146
bonds (distance) P-C4' energy: -34.948
flat angles C4'-P-C4' energy: -30.995
flat angles P-C4'-P energy: -22.494
tors. eta vs tors. theta energy: -43.885
Dist. restrs. and SS energy: 0.046 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 351
Temperature: 0.950000
Total energy: -553.573732 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.573732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.978462 (E_RNA)
where:
Base-Base interactions energy: -401.253
where: short stacking energy: -159.758
Base-Backbone interact. energy: -0.001
local terms energy: -152.812661
where:
bonds (distance) C4'-P energy: -25.580
bonds (distance) P-C4' energy: -20.131
flat angles C4'-P-C4' energy: -33.025
flat angles P-C4'-P energy: -25.491
tors. eta vs tors. theta energy: -48.586
Dist. restrs. and SS energy: 0.405 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.088 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 351
Temperature: 1.000000
Total energy: -547.575810 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.575810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.780922 (E_RNA)
where:
Base-Base interactions energy: -387.797
where: short stacking energy: -151.630
Base-Backbone interact. energy: -0.042
local terms energy: -159.941467
where:
bonds (distance) C4'-P energy: -23.066
bonds (distance) P-C4' energy: -31.471
flat angles C4'-P-C4' energy: -29.802
flat angles P-C4'-P energy: -26.032
tors. eta vs tors. theta energy: -49.571
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: 4, replica: 7
=====================================
Write number: 351
Temperature: 1.050000
Total energy: -542.811957 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.811957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.006794 (E_RNA)
where:
Base-Base interactions energy: -381.085
where: short stacking energy: -148.420
Base-Backbone interact. energy: -0.004
local terms energy: -161.917642
where:
bonds (distance) C4'-P energy: -26.163
bonds (distance) P-C4' energy: -32.227
flat angles C4'-P-C4' energy: -34.085
flat angles P-C4'-P energy: -23.125
tors. eta vs tors. theta energy: -46.317
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: 2
=====================================
Write number: 351
Temperature: 1.100000
Total energy: -538.837963 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.837963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.005740 (E_RNA)
where:
Base-Base interactions energy: -388.742
where: short stacking energy: -157.388
Base-Backbone interact. energy: -0.012
local terms energy: -150.251952
where:
bonds (distance) C4'-P energy: -24.357
bonds (distance) P-C4' energy: -21.577
flat angles C4'-P-C4' energy: -30.157
flat angles P-C4'-P energy: -23.711
tors. eta vs tors. theta energy: -50.451
Dist. restrs. and SS energy: 0.168 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 351
Temperature: 1.150000
Total energy: -513.098105 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.098105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.594132 (E_RNA)
where:
Base-Base interactions energy: -378.229
where: short stacking energy: -140.235
Base-Backbone interact. energy: -0.004
local terms energy: -135.360577
where:
bonds (distance) C4'-P energy: -22.569
bonds (distance) P-C4' energy: -24.034
flat angles C4'-P-C4' energy: -24.532
flat angles P-C4'-P energy: -18.747
tors. eta vs tors. theta energy: -45.478
Dist. restrs. and SS energy: 0.496 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 351
Temperature: 1.200000
Total energy: -505.878412 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.878412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.621398 (E_RNA)
where:
Base-Base interactions energy: -355.212
where: short stacking energy: -141.348
Base-Backbone interact. energy: -0.002
local terms energy: -151.683071
where:
bonds (distance) C4'-P energy: -29.036
bonds (distance) P-C4' energy: -32.099
flat angles C4'-P-C4' energy: -26.859
flat angles P-C4'-P energy: -19.717
tors. eta vs tors. theta energy: -43.972
Dist. restrs. and SS energy: 0.743 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.276 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 351
Temperature: 1.250000
Total energy: -497.196482 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -497.196482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -497.856978 (E_RNA)
where:
Base-Base interactions energy: -352.055
where: short stacking energy: -137.118
Base-Backbone interact. energy: -0.220
local terms energy: -145.581438
where:
bonds (distance) C4'-P energy: -28.886
bonds (distance) P-C4' energy: -21.971
flat angles C4'-P-C4' energy: -29.554
flat angles P-C4'-P energy: -21.794
tors. eta vs tors. theta energy: -43.377
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: 9, replica: 8
=====================================
Write number: 351
Temperature: 1.300000
Total energy: -457.575445 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -457.575445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -459.320224 (E_RNA)
where:
Base-Base interactions energy: -335.667
where: short stacking energy: -123.908
Base-Backbone interact. energy: 0.416
local terms energy: -124.068741
where:
bonds (distance) C4'-P energy: -23.428
bonds (distance) P-C4' energy: -23.173
flat angles C4'-P-C4' energy: -26.185
flat angles P-C4'-P energy: -15.429
tors. eta vs tors. theta energy: -35.854
Dist. restrs. and SS energy: 1.745 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 351
Temperature: 1.350000
Total energy: -415.035639 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -415.035639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -416.508269 (E_RNA)
where:
Base-Base interactions energy: -307.336
where: short stacking energy: -110.484
Base-Backbone interact. energy: 0.213
local terms energy: -109.385567
where:
bonds (distance) C4'-P energy: -23.625
bonds (distance) P-C4' energy: -26.549
flat angles C4'-P-C4' energy: -29.324
flat angles P-C4'-P energy: -3.920
tors. eta vs tors. theta energy: -25.968
Dist. restrs. and SS energy: 1.473 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 352
Temperature: 0.900000
Total energy: -563.631262 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.631262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.791726 (E_RNA)
where:
Base-Base interactions energy: -400.618
where: short stacking energy: -164.689
Base-Backbone interact. energy: -0.002
local terms energy: -163.171008
where:
bonds (distance) C4'-P energy: -25.390
bonds (distance) P-C4' energy: -27.928
flat angles C4'-P-C4' energy: -34.423
flat angles P-C4'-P energy: -25.569
tors. eta vs tors. theta energy: -49.862
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: 4
=====================================
Write number: 352
Temperature: 0.950000
Total energy: -558.902602 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.902602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.060814 (E_RNA)
where:
Base-Base interactions energy: -395.512
where: short stacking energy: -156.397
Base-Backbone interact. energy: -0.042
local terms energy: -164.662351
where:
bonds (distance) C4'-P energy: -27.758
bonds (distance) P-C4' energy: -30.198
flat angles C4'-P-C4' energy: -33.246
flat angles P-C4'-P energy: -22.654
tors. eta vs tors. theta energy: -50.806
Dist. restrs. and SS energy: 0.158 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.156 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 352
Temperature: 1.000000
Total energy: -559.348446 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.348446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.468809 (E_RNA)
where:
Base-Base interactions energy: -401.382
where: short stacking energy: -161.600
Base-Backbone interact. energy: -0.004
local terms energy: -158.083030
where:
bonds (distance) C4'-P energy: -26.699
bonds (distance) P-C4' energy: -31.066
flat angles C4'-P-C4' energy: -32.928
flat angles P-C4'-P energy: -20.519
tors. eta vs tors. theta energy: -46.871
Dist. restrs. and SS energy: 0.120 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 352
Temperature: 1.050000
Total energy: -540.191145 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.191145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.618126 (E_RNA)
where:
Base-Base interactions energy: -382.443
where: short stacking energy: -151.976
Base-Backbone interact. energy: -0.302
local terms energy: -161.562788
where:
bonds (distance) C4'-P energy: -31.033
bonds (distance) P-C4' energy: -30.541
flat angles C4'-P-C4' energy: -31.743
flat angles P-C4'-P energy: -22.152
tors. eta vs tors. theta energy: -46.093
Dist. restrs. and SS energy: 0.427 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.689 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 352
Temperature: 1.100000
Total energy: -532.781065 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.781065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.203810 (E_RNA)
where:
Base-Base interactions energy: -376.484
where: short stacking energy: -148.644
Base-Backbone interact. energy: -0.001
local terms energy: -156.718996
where:
bonds (distance) C4'-P energy: -25.454
bonds (distance) P-C4' energy: -33.854
flat angles C4'-P-C4' energy: -27.051
flat angles P-C4'-P energy: -23.966
tors. eta vs tors. theta energy: -46.394
Dist. restrs. and SS energy: 0.423 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 352
Temperature: 1.150000
Total energy: -513.706205 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.706205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.211183 (E_RNA)
where:
Base-Base interactions energy: -366.091
where: short stacking energy: -145.839
Base-Backbone interact. energy: -0.197
local terms energy: -147.922986
where:
bonds (distance) C4'-P energy: -19.776
bonds (distance) P-C4' energy: -29.899
flat angles C4'-P-C4' energy: -33.291
flat angles P-C4'-P energy: -18.401
tors. eta vs tors. theta energy: -46.555
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: 5
=====================================
Write number: 352
Temperature: 1.200000
Total energy: -505.682397 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.682397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.959132 (E_RNA)
where:
Base-Base interactions energy: -363.511
where: short stacking energy: -136.935
Base-Backbone interact. energy: -0.011
local terms energy: -142.436744
where:
bonds (distance) C4'-P energy: -27.862
bonds (distance) P-C4' energy: -23.710
flat angles C4'-P-C4' energy: -31.328
flat angles P-C4'-P energy: -18.990
tors. eta vs tors. theta energy: -40.546
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: 6
=====================================
Write number: 352
Temperature: 1.250000
Total energy: -498.767582 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -498.767582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.207392 (E_RNA)
where:
Base-Base interactions energy: -362.078
where: short stacking energy: -135.729
Base-Backbone interact. energy: -0.234
local terms energy: -139.333624
where:
bonds (distance) C4'-P energy: -28.391
bonds (distance) P-C4' energy: -26.141
flat angles C4'-P-C4' energy: -25.991
flat angles P-C4'-P energy: -17.452
tors. eta vs tors. theta energy: -41.358
Dist. restrs. and SS energy: 0.440 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.438 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 352
Temperature: 1.300000
Total energy: -436.009898 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -436.009898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -437.002824 (E_RNA)
where:
Base-Base interactions energy: -324.597
where: short stacking energy: -115.636
Base-Backbone interact. energy: -0.561
local terms energy: -111.845500
where:
bonds (distance) C4'-P energy: -24.593
bonds (distance) P-C4' energy: -21.508
flat angles C4'-P-C4' energy: -28.976
flat angles P-C4'-P energy: -6.499
tors. eta vs tors. theta energy: -30.270
Dist. restrs. and SS energy: 0.993 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 352
Temperature: 1.350000
Total energy: -433.930597 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -433.930597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -435.034154 (E_RNA)
where:
Base-Base interactions energy: -317.527
where: short stacking energy: -118.978
Base-Backbone interact. energy: -0.487
local terms energy: -117.019696
where:
bonds (distance) C4'-P energy: -19.461
bonds (distance) P-C4' energy: -20.545
flat angles C4'-P-C4' energy: -24.966
flat angles P-C4'-P energy: -18.550
tors. eta vs tors. theta energy: -33.498
Dist. restrs. and SS energy: 1.104 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 353
Temperature: 0.900000
Total energy: -577.377335 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -577.377335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -577.615006 (E_RNA)
where:
Base-Base interactions energy: -409.440
where: short stacking energy: -161.785
Base-Backbone interact. energy: -0.001
local terms energy: -168.174488
where:
bonds (distance) C4'-P energy: -30.045
bonds (distance) P-C4' energy: -32.058
flat angles C4'-P-C4' energy: -28.979
flat angles P-C4'-P energy: -26.199
tors. eta vs tors. theta energy: -50.894
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: 2, replica: 7
=====================================
Write number: 353
Temperature: 0.950000
Total energy: -560.154950 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.154950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.377172 (E_RNA)
where:
Base-Base interactions energy: -403.335
where: short stacking energy: -160.117
Base-Backbone interact. energy: -0.000
local terms energy: -157.041919
where:
bonds (distance) C4'-P energy: -22.181
bonds (distance) P-C4' energy: -29.815
flat angles C4'-P-C4' energy: -30.617
flat angles P-C4'-P energy: -26.254
tors. eta vs tors. theta energy: -48.174
Dist. restrs. and SS energy: 0.222 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 353
Temperature: 1.000000
Total energy: -546.775498 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.775498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.937143 (E_RNA)
where:
Base-Base interactions energy: -390.953
where: short stacking energy: -153.046
Base-Backbone interact. energy: -0.060
local terms energy: -155.923698
where:
bonds (distance) C4'-P energy: -21.067
bonds (distance) P-C4' energy: -27.448
flat angles C4'-P-C4' energy: -34.765
flat angles P-C4'-P energy: -25.567
tors. eta vs tors. theta energy: -47.077
Dist. restrs. and SS energy: 0.162 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 353
Temperature: 1.050000
Total energy: -539.962790 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.962790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.485029 (E_RNA)
where:
Base-Base interactions energy: -385.562
where: short stacking energy: -147.340
Base-Backbone interact. energy: -0.001
local terms energy: -156.260374
where:
bonds (distance) C4'-P energy: -20.469
bonds (distance) P-C4' energy: -32.318
flat angles C4'-P-C4' energy: -27.784
flat angles P-C4'-P energy: -28.459
tors. eta vs tors. theta energy: -47.231
Dist. restrs. and SS energy: 0.522 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.338 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 353
Temperature: 1.100000
Total energy: -542.891102 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.891102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.065446 (E_RNA)
where:
Base-Base interactions energy: -390.788
where: short stacking energy: -157.121
Base-Backbone interact. energy: -0.287
local terms energy: -156.211737
where:
bonds (distance) C4'-P energy: -28.478
bonds (distance) P-C4' energy: -22.486
flat angles C4'-P-C4' energy: -34.563
flat angles P-C4'-P energy: -20.887
tors. eta vs tors. theta energy: -49.798
Dist. restrs. and SS energy: 0.174 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 4.221 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 353
Temperature: 1.150000
Total energy: -499.824586 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.824586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.084818 (E_RNA)
where:
Base-Base interactions energy: -368.893
where: short stacking energy: -141.692
Base-Backbone interact. energy: -0.393
local terms energy: -132.311124
where:
bonds (distance) C4'-P energy: -24.642
bonds (distance) P-C4' energy: -22.863
flat angles C4'-P-C4' energy: -27.788
flat angles P-C4'-P energy: -14.089
tors. eta vs tors. theta energy: -42.929
Dist. restrs. and SS energy: 0.260 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.512 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 353
Temperature: 1.200000
Total energy: -519.996298 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.996298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.631876 (E_RNA)
where:
Base-Base interactions energy: -374.328
where: short stacking energy: -149.085
Base-Backbone interact. energy: 0.033
local terms energy: -146.337207
where:
bonds (distance) C4'-P energy: -26.996
bonds (distance) P-C4' energy: -26.071
flat angles C4'-P-C4' energy: -29.141
flat angles P-C4'-P energy: -21.233
tors. eta vs tors. theta energy: -42.896
Dist. restrs. and SS energy: 0.636 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 353
Temperature: 1.250000
Total energy: -507.817020 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.817020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.859338 (E_RNA)
where:
Base-Base interactions energy: -373.312
where: short stacking energy: -140.207
Base-Backbone interact. energy: -0.011
local terms energy: -134.536879
where:
bonds (distance) C4'-P energy: -16.546
bonds (distance) P-C4' energy: -23.803
flat angles C4'-P-C4' energy: -32.352
flat angles P-C4'-P energy: -18.497
tors. eta vs tors. theta energy: -43.339
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: 9, replica: 10
=====================================
Write number: 353
Temperature: 1.300000
Total energy: -421.085059 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -421.085059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -422.961124 (E_RNA)
where:
Base-Base interactions energy: -312.414
where: short stacking energy: -112.049
Base-Backbone interact. energy: -0.429
local terms energy: -110.117940
where:
bonds (distance) C4'-P energy: -19.495
bonds (distance) P-C4' energy: -27.906
flat angles C4'-P-C4' energy: -21.093
flat angles P-C4'-P energy: -11.380
tors. eta vs tors. theta energy: -30.244
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: 10, replica: 8
=====================================
Write number: 353
Temperature: 1.350000
Total energy: -455.979559 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -455.979559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -458.927183 (E_RNA)
where:
Base-Base interactions energy: -330.806
where: short stacking energy: -125.250
Base-Backbone interact. energy: 2.683
local terms energy: -130.803866
where:
bonds (distance) C4'-P energy: -20.706
bonds (distance) P-C4' energy: -32.352
flat angles C4'-P-C4' energy: -25.113
flat angles P-C4'-P energy: -15.826
tors. eta vs tors. theta energy: -36.806
Dist. restrs. and SS energy: 2.948 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 354
Temperature: 0.900000
Total energy: -565.730066 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.730066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.802611 (E_RNA)
where:
Base-Base interactions energy: -400.137
where: short stacking energy: -159.533
Base-Backbone interact. energy: -0.000
local terms energy: -165.973291
where:
bonds (distance) C4'-P energy: -23.577
bonds (distance) P-C4' energy: -32.850
flat angles C4'-P-C4' energy: -33.729
flat angles P-C4'-P energy: -27.422
tors. eta vs tors. theta energy: -48.395
Dist. restrs. and SS energy: 0.073 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.308 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 354
Temperature: 0.950000
Total energy: -558.900043 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.900043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.182288 (E_RNA)
where:
Base-Base interactions energy: -401.166
where: short stacking energy: -159.900
Base-Backbone interact. energy: -0.004
local terms energy: -158.011914
where:
bonds (distance) C4'-P energy: -27.913
bonds (distance) P-C4' energy: -21.053
flat angles C4'-P-C4' energy: -33.508
flat angles P-C4'-P energy: -26.325
tors. eta vs tors. theta energy: -49.213
Dist. restrs. and SS energy: 0.282 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 354
Temperature: 1.000000
Total energy: -543.143807 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.143807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.271951 (E_RNA)
where:
Base-Base interactions energy: -383.760
where: short stacking energy: -148.225
Base-Backbone interact. energy: -0.140
local terms energy: -159.372119
where:
bonds (distance) C4'-P energy: -29.076
bonds (distance) P-C4' energy: -28.029
flat angles C4'-P-C4' energy: -30.062
flat angles P-C4'-P energy: -24.828
tors. eta vs tors. theta energy: -47.377
Dist. restrs. and SS energy: 0.128 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 354
Temperature: 1.050000
Total energy: -543.051692 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.051692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.586800 (E_RNA)
where:
Base-Base interactions energy: -397.004
where: short stacking energy: -157.377
Base-Backbone interact. energy: -0.002
local terms energy: -146.580600
where:
bonds (distance) C4'-P energy: -23.992
bonds (distance) P-C4' energy: -18.680
flat angles C4'-P-C4' energy: -33.020
flat angles P-C4'-P energy: -21.901
tors. eta vs tors. theta energy: -48.987
Dist. restrs. and SS energy: 0.535 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 354
Temperature: 1.100000
Total energy: -499.176757 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.176757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.465766 (E_RNA)
where:
Base-Base interactions energy: -365.134
where: short stacking energy: -138.070
Base-Backbone interact. energy: -0.049
local terms energy: -134.282409
where:
bonds (distance) C4'-P energy: -14.040
bonds (distance) P-C4' energy: -28.744
flat angles C4'-P-C4' energy: -32.676
flat angles P-C4'-P energy: -17.283
tors. eta vs tors. theta energy: -41.538
Dist. restrs. and SS energy: 0.289 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 354
Temperature: 1.150000
Total energy: -520.849153 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.849153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.920350 (E_RNA)
where:
Base-Base interactions energy: -376.154
where: short stacking energy: -143.022
Base-Backbone interact. energy: -0.304
local terms energy: -145.206312
where:
bonds (distance) C4'-P energy: -21.481
bonds (distance) P-C4' energy: -22.021
flat angles C4'-P-C4' energy: -31.918
flat angles P-C4'-P energy: -22.237
tors. eta vs tors. theta energy: -47.550
Dist. restrs. and SS energy: 0.071 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.744 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 354
Temperature: 1.200000
Total energy: -512.644850 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.644850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.812481 (E_RNA)
where:
Base-Base interactions energy: -390.034
where: short stacking energy: -144.204
Base-Backbone interact. energy: 0.440
local terms energy: -124.552483
where:
bonds (distance) C4'-P energy: -10.555
bonds (distance) P-C4' energy: -17.299
flat angles C4'-P-C4' energy: -28.086
flat angles P-C4'-P energy: -22.864
tors. eta vs tors. theta energy: -45.749
Dist. restrs. and SS energy: 0.168 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.334 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 354
Temperature: 1.250000
Total energy: -514.061822 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.061822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.522940 (E_RNA)
where:
Base-Base interactions energy: -379.774
where: short stacking energy: -152.707
Base-Backbone interact. energy: -0.044
local terms energy: -136.254145
where:
bonds (distance) C4'-P energy: -23.133
bonds (distance) P-C4' energy: -18.797
flat angles C4'-P-C4' energy: -31.432
flat angles P-C4'-P energy: -16.402
tors. eta vs tors. theta energy: -46.490
Dist. restrs. and SS energy: 0.461 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.549 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 354
Temperature: 1.300000
Total energy: -435.518082 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -435.518082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -436.927169 (E_RNA)
where:
Base-Base interactions energy: -319.864
where: short stacking energy: -115.693
Base-Backbone interact. energy: -0.693
local terms energy: -116.369920
where:
bonds (distance) C4'-P energy: -18.713
bonds (distance) P-C4' energy: -23.008
flat angles C4'-P-C4' energy: -23.907
flat angles P-C4'-P energy: -18.010
tors. eta vs tors. theta energy: -32.732
Dist. restrs. and SS energy: 1.409 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 354
Temperature: 1.350000
Total energy: -420.094911 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -420.094911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -422.071110 (E_RNA)
where:
Base-Base interactions energy: -306.545
where: short stacking energy: -109.740
Base-Backbone interact. energy: -0.050
local terms energy: -115.476120
where:
bonds (distance) C4'-P energy: -25.091
bonds (distance) P-C4' energy: -25.128
flat angles C4'-P-C4' energy: -21.126
flat angles P-C4'-P energy: -16.693
tors. eta vs tors. theta energy: -27.437
Dist. restrs. and SS energy: 1.976 (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: 3
=====================================
Write number: 355
Temperature: 0.900000
Total energy: -564.016390 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -564.016390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -564.507679 (E_RNA)
where:
Base-Base interactions energy: -398.301
where: short stacking energy: -159.082
Base-Backbone interact. energy: -0.002
local terms energy: -166.884854
where:
bonds (distance) C4'-P energy: -23.754
bonds (distance) P-C4' energy: -27.925
flat angles C4'-P-C4' energy: -34.680
flat angles P-C4'-P energy: -28.288
tors. eta vs tors. theta energy: -52.238
Dist. restrs. and SS energy: 0.491 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.681 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 355
Temperature: 0.950000
Total energy: -550.544000 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.544000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.649256 (E_RNA)
where:
Base-Base interactions energy: -395.697
where: short stacking energy: -155.697
Base-Backbone interact. energy: -0.116
local terms energy: -154.835755
where:
bonds (distance) C4'-P energy: -22.884
bonds (distance) P-C4' energy: -29.360
flat angles C4'-P-C4' energy: -29.164
flat angles P-C4'-P energy: -24.853
tors. eta vs tors. theta energy: -48.574
Dist. restrs. and SS energy: 0.105 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 355
Temperature: 1.000000
Total energy: -545.530953 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.530953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.865689 (E_RNA)
where:
Base-Base interactions energy: -386.839
where: short stacking energy: -144.275
Base-Backbone interact. energy: -0.476
local terms energy: -158.551303
where:
bonds (distance) C4'-P energy: -27.259
bonds (distance) P-C4' energy: -25.930
flat angles C4'-P-C4' energy: -31.910
flat angles P-C4'-P energy: -26.327
tors. eta vs tors. theta energy: -47.126
Dist. restrs. and SS energy: 0.335 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 355
Temperature: 1.050000
Total energy: -526.158231 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.158231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.738346 (E_RNA)
where:
Base-Base interactions energy: -380.761
where: short stacking energy: -150.685
Base-Backbone interact. energy: -0.306
local terms energy: -145.672089
where:
bonds (distance) C4'-P energy: -23.274
bonds (distance) P-C4' energy: -24.684
flat angles C4'-P-C4' energy: -32.940
flat angles P-C4'-P energy: -20.078
tors. eta vs tors. theta energy: -44.697
Dist. restrs. and SS energy: 0.580 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 355
Temperature: 1.100000
Total energy: -541.355060 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.355060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.802545 (E_RNA)
where:
Base-Base interactions energy: -388.919
where: short stacking energy: -154.087
Base-Backbone interact. energy: -0.029
local terms energy: -152.853748
where:
bonds (distance) C4'-P energy: -20.904
bonds (distance) P-C4' energy: -27.947
flat angles C4'-P-C4' energy: -31.230
flat angles P-C4'-P energy: -26.861
tors. eta vs tors. theta energy: -45.911
Dist. restrs. and SS energy: 0.447 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 355
Temperature: 1.150000
Total energy: -529.422701 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.422701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.848335 (E_RNA)
where:
Base-Base interactions energy: -378.839
where: short stacking energy: -146.743
Base-Backbone interact. energy: -0.001
local terms energy: -151.370386
where:
bonds (distance) C4'-P energy: -25.845
bonds (distance) P-C4' energy: -27.950
flat angles C4'-P-C4' energy: -26.701
flat angles P-C4'-P energy: -25.086
tors. eta vs tors. theta energy: -45.789
Dist. restrs. and SS energy: 0.426 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.362 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 355
Temperature: 1.200000
Total energy: -514.678039 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.678039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.864647 (E_RNA)
where:
Base-Base interactions energy: -378.858
where: short stacking energy: -147.964
Base-Backbone interact. energy: -0.015
local terms energy: -137.356747
where:
bonds (distance) C4'-P energy: -25.798
bonds (distance) P-C4' energy: -17.878
flat angles C4'-P-C4' energy: -25.507
flat angles P-C4'-P energy: -21.697
tors. eta vs tors. theta energy: -46.477
Dist. restrs. and SS energy: 0.187 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.365 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 355
Temperature: 1.250000
Total energy: -518.058341 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.058341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.700698 (E_RNA)
where:
Base-Base interactions energy: -381.386
where: short stacking energy: -145.516
Base-Backbone interact. energy: -0.161
local terms energy: -137.153583
where:
bonds (distance) C4'-P energy: -20.908
bonds (distance) P-C4' energy: -21.414
flat angles C4'-P-C4' energy: -30.569
flat angles P-C4'-P energy: -18.141
tors. eta vs tors. theta energy: -46.122
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: 355
Temperature: 1.300000
Total energy: -446.694993 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -446.694993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -450.541057 (E_RNA)
where:
Base-Base interactions energy: -314.418
where: short stacking energy: -116.333
Base-Backbone interact. energy: 1.437
local terms energy: -137.560472
where:
bonds (distance) C4'-P energy: -24.421
bonds (distance) P-C4' energy: -30.955
flat angles C4'-P-C4' energy: -28.335
flat angles P-C4'-P energy: -19.811
tors. eta vs tors. theta energy: -34.039
Dist. restrs. and SS energy: 3.846 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 355
Temperature: 1.350000
Total energy: -430.122563 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -430.122563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -433.213412 (E_RNA)
where:
Base-Base interactions energy: -319.139
where: short stacking energy: -120.389
Base-Backbone interact. energy: 1.962
local terms energy: -116.037199
where:
bonds (distance) C4'-P energy: -15.678
bonds (distance) P-C4' energy: -26.348
flat angles C4'-P-C4' energy: -28.145
flat angles P-C4'-P energy: -12.360
tors. eta vs tors. theta energy: -33.507
Dist. restrs. and SS energy: 3.091 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 356
Temperature: 0.900000
Total energy: -565.728312 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.728312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.821168 (E_RNA)
where:
Base-Base interactions energy: -398.040
where: short stacking energy: -158.636
Base-Backbone interact. energy: -0.001
local terms energy: -167.780695
where:
bonds (distance) C4'-P energy: -29.365
bonds (distance) P-C4' energy: -28.963
flat angles C4'-P-C4' energy: -35.279
flat angles P-C4'-P energy: -23.123
tors. eta vs tors. theta energy: -51.051
Dist. restrs. and SS energy: 0.093 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 356
Temperature: 0.950000
Total energy: -542.210523 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.210523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.622686 (E_RNA)
where:
Base-Base interactions energy: -380.822
where: short stacking energy: -148.742
Base-Backbone interact. energy: -0.002
local terms energy: -163.072587
where:
bonds (distance) C4'-P energy: -28.084
bonds (distance) P-C4' energy: -33.039
flat angles C4'-P-C4' energy: -32.823
flat angles P-C4'-P energy: -24.968
tors. eta vs tors. theta energy: -44.159
Dist. restrs. and SS energy: 0.412 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.274 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 356
Temperature: 1.000000
Total energy: -537.974335 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.974335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.279171 (E_RNA)
where:
Base-Base interactions energy: -398.183
where: short stacking energy: -151.192
Base-Backbone interact. energy: -0.193
local terms energy: -139.903495
where:
bonds (distance) C4'-P energy: -14.959
bonds (distance) P-C4' energy: -22.295
flat angles C4'-P-C4' energy: -34.580
flat angles P-C4'-P energy: -22.254
tors. eta vs tors. theta energy: -45.816
Dist. restrs. and SS energy: 0.305 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 356
Temperature: 1.050000
Total energy: -539.861557 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.861557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.192961 (E_RNA)
where:
Base-Base interactions energy: -384.646
where: short stacking energy: -156.264
Base-Backbone interact. energy: -0.283
local terms energy: -155.264095
where:
bonds (distance) C4'-P energy: -22.506
bonds (distance) P-C4' energy: -26.598
flat angles C4'-P-C4' energy: -36.774
flat angles P-C4'-P energy: -20.651
tors. eta vs tors. theta energy: -48.735
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: 5, replica: 6
=====================================
Write number: 356
Temperature: 1.100000
Total energy: -544.432744 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.432744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.602274 (E_RNA)
where:
Base-Base interactions energy: -392.804
where: short stacking energy: -159.114
Base-Backbone interact. energy: -0.000
local terms energy: -151.798058
where:
bonds (distance) C4'-P energy: -25.652
bonds (distance) P-C4' energy: -22.467
flat angles C4'-P-C4' energy: -30.098
flat angles P-C4'-P energy: -23.816
tors. eta vs tors. theta energy: -49.766
Dist. restrs. and SS energy: 0.170 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 356
Temperature: 1.150000
Total energy: -530.715800 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.715800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.152497 (E_RNA)
where:
Base-Base interactions energy: -388.302
where: short stacking energy: -157.712
Base-Backbone interact. energy: -0.167
local terms energy: -142.879242
where:
bonds (distance) C4'-P energy: -17.495
bonds (distance) P-C4' energy: -25.145
flat angles C4'-P-C4' energy: -28.321
flat angles P-C4'-P energy: -22.398
tors. eta vs tors. theta energy: -49.520
Dist. restrs. and SS energy: 0.437 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.195 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 356
Temperature: 1.200000
Total energy: -515.153153 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.153153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.418613 (E_RNA)
where:
Base-Base interactions energy: -371.192
where: short stacking energy: -144.776
Base-Backbone interact. energy: -0.044
local terms energy: -144.182705
where:
bonds (distance) C4'-P energy: -23.729
bonds (distance) P-C4' energy: -22.442
flat angles C4'-P-C4' energy: -30.231
flat angles P-C4'-P energy: -19.824
tors. eta vs tors. theta energy: -47.956
Dist. restrs. and SS energy: 0.265 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 356
Temperature: 1.250000
Total energy: -505.855869 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.855869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.256513 (E_RNA)
where:
Base-Base interactions energy: -362.382
where: short stacking energy: -141.736
Base-Backbone interact. energy: -0.047
local terms energy: -146.019143
where:
bonds (distance) C4'-P energy: -25.705
bonds (distance) P-C4' energy: -24.209
flat angles C4'-P-C4' energy: -33.453
flat angles P-C4'-P energy: -19.144
tors. eta vs tors. theta energy: -43.507
Dist. restrs. and SS energy: 0.401 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.192 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 356
Temperature: 1.300000
Total energy: -443.419598 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -443.419598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -444.030468 (E_RNA)
where:
Base-Base interactions energy: -318.931
where: short stacking energy: -112.008
Base-Backbone interact. energy: 1.625
local terms energy: -126.724575
where:
bonds (distance) C4'-P energy: -25.106
bonds (distance) P-C4' energy: -25.706
flat angles C4'-P-C4' energy: -29.524
flat angles P-C4'-P energy: -15.007
tors. eta vs tors. theta energy: -31.382
Dist. restrs. and SS energy: 0.611 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 356
Temperature: 1.350000
Total energy: -435.753112 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -435.753112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -439.851497 (E_RNA)
where:
Base-Base interactions energy: -308.859
where: short stacking energy: -112.769
Base-Backbone interact. energy: 1.420
local terms energy: -132.412327
where:
bonds (distance) C4'-P energy: -22.185
bonds (distance) P-C4' energy: -25.231
flat angles C4'-P-C4' energy: -29.202
flat angles P-C4'-P energy: -21.967
tors. eta vs tors. theta energy: -33.827
Dist. restrs. and SS energy: 4.098 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 357
Temperature: 0.900000
Total energy: -565.125628 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.125628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.289919 (E_RNA)
where:
Base-Base interactions energy: -407.333
where: short stacking energy: -160.763
Base-Backbone interact. energy: -0.003
local terms energy: -159.216778
where:
bonds (distance) C4'-P energy: -25.606
bonds (distance) P-C4' energy: -27.417
flat angles C4'-P-C4' energy: -34.078
flat angles P-C4'-P energy: -24.982
tors. eta vs tors. theta energy: -47.135
Dist. restrs. and SS energy: 0.164 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.263 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 357
Temperature: 0.950000
Total energy: -554.644118 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.644118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.864964 (E_RNA)
where:
Base-Base interactions energy: -394.479
where: short stacking energy: -153.938
Base-Backbone interact. energy: -0.001
local terms energy: -160.385422
where:
bonds (distance) C4'-P energy: -27.862
bonds (distance) P-C4' energy: -28.557
flat angles C4'-P-C4' energy: -35.538
flat angles P-C4'-P energy: -21.558
tors. eta vs tors. theta energy: -46.871
Dist. restrs. and SS energy: 0.221 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 357
Temperature: 1.000000
Total energy: -540.213883 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.213883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.315394 (E_RNA)
where:
Base-Base interactions energy: -393.235
where: short stacking energy: -157.374
Base-Backbone interact. energy: -0.196
local terms energy: -146.884531
where:
bonds (distance) C4'-P energy: -26.728
bonds (distance) P-C4' energy: -25.667
flat angles C4'-P-C4' energy: -29.618
flat angles P-C4'-P energy: -17.867
tors. eta vs tors. theta energy: -47.005
Dist. restrs. and SS energy: 0.102 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 357
Temperature: 1.050000
Total energy: -544.542449 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.542449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.733759 (E_RNA)
where:
Base-Base interactions energy: -385.532
where: short stacking energy: -153.683
Base-Backbone interact. energy: -0.003
local terms energy: -159.199538
where:
bonds (distance) C4'-P energy: -27.475
bonds (distance) P-C4' energy: -24.677
flat angles C4'-P-C4' energy: -35.230
flat angles P-C4'-P energy: -24.063
tors. eta vs tors. theta energy: -47.754
Dist. restrs. and SS energy: 0.191 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 357
Temperature: 1.100000
Total energy: -537.828414 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.828414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.012413 (E_RNA)
where:
Base-Base interactions energy: -388.792
where: short stacking energy: -146.946
Base-Backbone interact. energy: -0.284
local terms energy: -148.936342
where:
bonds (distance) C4'-P energy: -22.398
bonds (distance) P-C4' energy: -24.689
flat angles C4'-P-C4' energy: -31.747
flat angles P-C4'-P energy: -22.791
tors. eta vs tors. theta energy: -47.311
Dist. restrs. and SS energy: 0.184 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 357
Temperature: 1.150000
Total energy: -516.294576 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.294576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.735982 (E_RNA)
where:
Base-Base interactions energy: -378.107
where: short stacking energy: -152.243
Base-Backbone interact. energy: -0.003
local terms energy: -138.625558
where:
bonds (distance) C4'-P energy: -24.123
bonds (distance) P-C4' energy: -17.852
flat angles C4'-P-C4' energy: -28.145
flat angles P-C4'-P energy: -19.179
tors. eta vs tors. theta energy: -49.326
Dist. restrs. and SS energy: 0.441 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 357
Temperature: 1.200000
Total energy: -528.263041 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.263041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.717102 (E_RNA)
where:
Base-Base interactions energy: -379.716
where: short stacking energy: -152.704
Base-Backbone interact. energy: -0.008
local terms energy: -149.447335
where:
bonds (distance) C4'-P energy: -24.689
bonds (distance) P-C4' energy: -20.425
flat angles C4'-P-C4' energy: -32.731
flat angles P-C4'-P energy: -22.545
tors. eta vs tors. theta energy: -49.058
Dist. restrs. and SS energy: 0.454 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.454 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 357
Temperature: 1.250000
Total energy: -473.514628 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -473.514628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -473.893793 (E_RNA)
where:
Base-Base interactions energy: -356.882
where: short stacking energy: -132.392
Base-Backbone interact. energy: -0.148
local terms energy: -116.864136
where:
bonds (distance) C4'-P energy: -18.252
bonds (distance) P-C4' energy: -22.913
flat angles C4'-P-C4' energy: -23.694
flat angles P-C4'-P energy: -10.844
tors. eta vs tors. theta energy: -41.161
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: 1
=====================================
Write number: 357
Temperature: 1.300000
Total energy: -499.426321 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.426321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.674373 (E_RNA)
where:
Base-Base interactions energy: -361.015
where: short stacking energy: -137.841
Base-Backbone interact. energy: -0.793
local terms energy: -137.866459
where:
bonds (distance) C4'-P energy: -13.056
bonds (distance) P-C4' energy: -26.466
flat angles C4'-P-C4' energy: -33.099
flat angles P-C4'-P energy: -19.266
tors. eta vs tors. theta energy: -45.979
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: 8
=====================================
Write number: 357
Temperature: 1.350000
Total energy: -430.156191 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -430.156191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -431.813172 (E_RNA)
where:
Base-Base interactions energy: -308.551
where: short stacking energy: -113.530
Base-Backbone interact. energy: -0.603
local terms energy: -122.659100
where:
bonds (distance) C4'-P energy: -23.773
bonds (distance) P-C4' energy: -25.069
flat angles C4'-P-C4' energy: -29.176
flat angles P-C4'-P energy: -13.777
tors. eta vs tors. theta energy: -30.865
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: 1, replica: 3
=====================================
Write number: 358
Temperature: 0.900000
Total energy: -559.375386 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.375386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.606679 (E_RNA)
where:
Base-Base interactions energy: -400.262
where: short stacking energy: -159.285
Base-Backbone interact. energy: -0.001
local terms energy: -159.358673
where:
bonds (distance) C4'-P energy: -30.360
bonds (distance) P-C4' energy: -25.229
flat angles C4'-P-C4' energy: -31.626
flat angles P-C4'-P energy: -25.114
tors. eta vs tors. theta energy: -47.030
Dist. restrs. and SS energy: 0.231 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.015 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 358
Temperature: 0.950000
Total energy: -560.693995 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.693995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.295776 (E_RNA)
where:
Base-Base interactions energy: -390.981
where: short stacking energy: -154.631
Base-Backbone interact. energy: -0.002
local terms energy: -170.312495
where:
bonds (distance) C4'-P energy: -30.384
bonds (distance) P-C4' energy: -30.415
flat angles C4'-P-C4' energy: -33.972
flat angles P-C4'-P energy: -24.059
tors. eta vs tors. theta energy: -51.482
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: 358
Temperature: 1.000000
Total energy: -548.687032 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.687032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.921158 (E_RNA)
where:
Base-Base interactions energy: -384.391
where: short stacking energy: -148.874
Base-Backbone interact. energy: -0.010
local terms energy: -164.520196
where:
bonds (distance) C4'-P energy: -26.962
bonds (distance) P-C4' energy: -32.394
flat angles C4'-P-C4' energy: -32.274
flat angles P-C4'-P energy: -25.819
tors. eta vs tors. theta energy: -47.071
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: 6
=====================================
Write number: 358
Temperature: 1.050000
Total energy: -543.951430 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.951430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.571601 (E_RNA)
where:
Base-Base interactions energy: -391.224
where: short stacking energy: -157.768
Base-Backbone interact. energy: -0.007
local terms energy: -153.340682
where:
bonds (distance) C4'-P energy: -25.118
bonds (distance) P-C4' energy: -22.717
flat angles C4'-P-C4' energy: -31.683
flat angles P-C4'-P energy: -22.525
tors. eta vs tors. theta energy: -51.297
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: 9
=====================================
Write number: 358
Temperature: 1.100000
Total energy: -532.795137 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.795137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.132519 (E_RNA)
where:
Base-Base interactions energy: -380.691
where: short stacking energy: -149.674
Base-Backbone interact. energy: -0.010
local terms energy: -157.826794
where:
bonds (distance) C4'-P energy: -24.408
bonds (distance) P-C4' energy: -30.145
flat angles C4'-P-C4' energy: -30.382
flat angles P-C4'-P energy: -22.758
tors. eta vs tors. theta energy: -50.134
Dist. restrs. and SS energy: 0.337 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 5.396 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 358
Temperature: 1.150000
Total energy: -540.520902 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.520902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.083612 (E_RNA)
where:
Base-Base interactions energy: -390.281
where: short stacking energy: -158.982
Base-Backbone interact. energy: -0.003
local terms energy: -151.155836
where:
bonds (distance) C4'-P energy: -29.159
bonds (distance) P-C4' energy: -24.998
flat angles C4'-P-C4' energy: -28.993
flat angles P-C4'-P energy: -20.558
tors. eta vs tors. theta energy: -47.448
Dist. restrs. and SS energy: 0.563 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.357 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 358
Temperature: 1.200000
Total energy: -520.758662 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.758662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.905216 (E_RNA)
where:
Base-Base interactions energy: -366.318
where: short stacking energy: -137.612
Base-Backbone interact. energy: -0.156
local terms energy: -154.430852
where:
bonds (distance) C4'-P energy: -22.166
bonds (distance) P-C4' energy: -28.124
flat angles C4'-P-C4' energy: -30.908
flat angles P-C4'-P energy: -24.333
tors. eta vs tors. theta energy: -48.900
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: 10
=====================================
Write number: 358
Temperature: 1.250000
Total energy: -474.453758 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -474.453758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -475.436609 (E_RNA)
where:
Base-Base interactions energy: -345.755
where: short stacking energy: -132.208
Base-Backbone interact. energy: -0.622
local terms energy: -132.924291
where:
bonds (distance) C4'-P energy: -24.470
bonds (distance) P-C4' energy: -26.862
flat angles C4'-P-C4' energy: -29.243
flat angles P-C4'-P energy: -17.050
tors. eta vs tors. theta energy: -35.301
Dist. restrs. and SS energy: 0.983 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.864 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 358
Temperature: 1.300000
Total energy: -504.486623 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.486623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.387736 (E_RNA)
where:
Base-Base interactions energy: -363.511
where: short stacking energy: -133.900
Base-Backbone interact. energy: -0.022
local terms energy: -141.854234
where:
bonds (distance) C4'-P energy: -20.276
bonds (distance) P-C4' energy: -28.585
flat angles C4'-P-C4' energy: -27.499
flat angles P-C4'-P energy: -21.298
tors. eta vs tors. theta energy: -44.196
Dist. restrs. and SS energy: 0.901 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 358
Temperature: 1.350000
Total energy: -436.486665 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -436.486665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -439.696628 (E_RNA)
where:
Base-Base interactions energy: -312.344
where: short stacking energy: -116.144
Base-Backbone interact. energy: 0.047
local terms energy: -127.399515
where:
bonds (distance) C4'-P energy: -20.947
bonds (distance) P-C4' energy: -29.925
flat angles C4'-P-C4' energy: -28.304
flat angles P-C4'-P energy: -16.998
tors. eta vs tors. theta energy: -31.226
Dist. restrs. and SS energy: 3.210 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 359
Temperature: 0.900000
Total energy: -557.013303 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.013303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.263870 (E_RNA)
where:
Base-Base interactions energy: -386.602
where: short stacking energy: -152.353
Base-Backbone interact. energy: -0.001
local terms energy: -171.215461
where:
bonds (distance) C4'-P energy: -28.159
bonds (distance) P-C4' energy: -31.122
flat angles C4'-P-C4' energy: -33.277
flat angles P-C4'-P energy: -29.585
tors. eta vs tors. theta energy: -49.073
Dist. restrs. and SS energy: 0.251 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.554 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 359
Temperature: 0.950000
Total energy: -562.165378 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.165378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.484515 (E_RNA)
where:
Base-Base interactions energy: -403.399
where: short stacking energy: -155.787
Base-Backbone interact. energy: -0.009
local terms energy: -159.077112
where:
bonds (distance) C4'-P energy: -27.341
bonds (distance) P-C4' energy: -28.558
flat angles C4'-P-C4' energy: -31.777
flat angles P-C4'-P energy: -22.623
tors. eta vs tors. theta energy: -48.778
Dist. restrs. and SS energy: 0.319 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 359
Temperature: 1.000000
Total energy: -551.169909 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.169909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.605726 (E_RNA)
where:
Base-Base interactions energy: -394.166
where: short stacking energy: -153.650
Base-Backbone interact. energy: -0.001
local terms energy: -157.439653
where:
bonds (distance) C4'-P energy: -25.741
bonds (distance) P-C4' energy: -26.715
flat angles C4'-P-C4' energy: -29.673
flat angles P-C4'-P energy: -25.977
tors. eta vs tors. theta energy: -49.333
Dist. restrs. and SS energy: 0.436 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 359
Temperature: 1.050000
Total energy: -545.644738 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.644738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.158098 (E_RNA)
where:
Base-Base interactions energy: -385.946
where: short stacking energy: -155.965
Base-Backbone interact. energy: -0.006
local terms energy: -160.206319
where:
bonds (distance) C4'-P energy: -26.660
bonds (distance) P-C4' energy: -28.186
flat angles C4'-P-C4' energy: -31.637
flat angles P-C4'-P energy: -28.711
tors. eta vs tors. theta energy: -45.011
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: 9
=====================================
Write number: 359
Temperature: 1.100000
Total energy: -540.450667 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.450667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.924909 (E_RNA)
where:
Base-Base interactions energy: -388.755
where: short stacking energy: -148.832
Base-Backbone interact. energy: -0.001
local terms energy: -152.836220
where:
bonds (distance) C4'-P energy: -21.356
bonds (distance) P-C4' energy: -30.557
flat angles C4'-P-C4' energy: -31.161
flat angles P-C4'-P energy: -21.721
tors. eta vs tors. theta energy: -48.042
Dist. restrs. and SS energy: 0.474 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.667 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 359
Temperature: 1.150000
Total energy: -531.799103 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.799103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.172476 (E_RNA)
where:
Base-Base interactions energy: -398.582
where: short stacking energy: -157.990
Base-Backbone interact. energy: -0.004
local terms energy: -133.585940
where:
bonds (distance) C4'-P energy: -16.948
bonds (distance) P-C4' energy: -19.724
flat angles C4'-P-C4' energy: -29.044
flat angles P-C4'-P energy: -24.774
tors. eta vs tors. theta energy: -43.095
Dist. restrs. and SS energy: 0.373 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 359
Temperature: 1.200000
Total energy: -526.164884 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.164884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.335128 (E_RNA)
where:
Base-Base interactions energy: -380.043
where: short stacking energy: -150.429
Base-Backbone interact. energy: -0.002
local terms energy: -146.289499
where:
bonds (distance) C4'-P energy: -24.715
bonds (distance) P-C4' energy: -26.558
flat angles C4'-P-C4' energy: -26.923
flat angles P-C4'-P energy: -22.211
tors. eta vs tors. theta energy: -45.883
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: 8, replica: 1
=====================================
Write number: 359
Temperature: 1.250000
Total energy: -510.045820 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.045820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.071811 (E_RNA)
where:
Base-Base interactions energy: -367.264
where: short stacking energy: -143.813
Base-Backbone interact. energy: -0.014
local terms energy: -143.793874
where:
bonds (distance) C4'-P energy: -14.894
bonds (distance) P-C4' energy: -27.217
flat angles C4'-P-C4' energy: -33.626
flat angles P-C4'-P energy: -21.184
tors. eta vs tors. theta energy: -46.873
Dist. restrs. and SS energy: 1.026 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 359
Temperature: 1.300000
Total energy: -467.163861 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -467.163861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -469.320882 (E_RNA)
where:
Base-Base interactions energy: -328.234
where: short stacking energy: -129.421
Base-Backbone interact. energy: 2.641
local terms energy: -143.727883
where:
bonds (distance) C4'-P energy: -19.335
bonds (distance) P-C4' energy: -30.809
flat angles C4'-P-C4' energy: -34.446
flat angles P-C4'-P energy: -18.924
tors. eta vs tors. theta energy: -40.215
Dist. restrs. and SS energy: 2.157 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 359
Temperature: 1.350000
Total energy: -429.437936 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -429.437936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -429.980888 (E_RNA)
where:
Base-Base interactions energy: -315.586
where: short stacking energy: -119.426
Base-Backbone interact. energy: 0.633
local terms energy: -115.027941
where:
bonds (distance) C4'-P energy: -15.575
bonds (distance) P-C4' energy: -28.265
flat angles C4'-P-C4' energy: -26.361
flat angles P-C4'-P energy: -16.514
tors. eta vs tors. theta energy: -28.313
Dist. restrs. and SS energy: 0.543 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 360
Temperature: 0.900000
Total energy: -550.314012 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.314012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.410943 (E_RNA)
where:
Base-Base interactions energy: -397.012
where: short stacking energy: -159.760
Base-Backbone interact. energy: -0.001
local terms energy: -153.931355
where:
bonds (distance) C4'-P energy: -25.349
bonds (distance) P-C4' energy: -28.740
flat angles C4'-P-C4' energy: -29.637
flat angles P-C4'-P energy: -21.452
tors. eta vs tors. theta energy: -48.753
Dist. restrs. and SS energy: 0.097 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.534 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 360
Temperature: 0.950000
Total energy: -544.091139 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.091139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.556855 (E_RNA)
where:
Base-Base interactions energy: -397.455
where: short stacking energy: -158.733
Base-Backbone interact. energy: -0.122
local terms energy: -148.154328
where:
bonds (distance) C4'-P energy: -27.082
bonds (distance) P-C4' energy: -17.542
flat angles C4'-P-C4' energy: -31.828
flat angles P-C4'-P energy: -22.874
tors. eta vs tors. theta energy: -48.828
Dist. restrs. and SS energy: 0.466 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.174 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 360
Temperature: 1.000000
Total energy: -556.290525 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.290525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.518967 (E_RNA)
where:
Base-Base interactions energy: -402.147
where: short stacking energy: -156.320
Base-Backbone interact. energy: -0.053
local terms energy: -154.318585
where:
bonds (distance) C4'-P energy: -19.130
bonds (distance) P-C4' energy: -28.790
flat angles C4'-P-C4' energy: -34.281
flat angles P-C4'-P energy: -23.172
tors. eta vs tors. theta energy: -48.946
Dist. restrs. and SS energy: 0.228 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 360
Temperature: 1.050000
Total energy: -546.052322 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.052322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.485354 (E_RNA)
where:
Base-Base interactions energy: -382.188
where: short stacking energy: -154.854
Base-Backbone interact. energy: -0.002
local terms energy: -164.294776
where:
bonds (distance) C4'-P energy: -25.797
bonds (distance) P-C4' energy: -33.114
flat angles C4'-P-C4' energy: -32.181
flat angles P-C4'-P energy: -26.090
tors. eta vs tors. theta energy: -47.112
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: 9
=====================================
Write number: 360
Temperature: 1.100000
Total energy: -549.907232 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.907232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.215130 (E_RNA)
where:
Base-Base interactions energy: -394.201
where: short stacking energy: -158.023
Base-Backbone interact. energy: -0.240
local terms energy: -155.775560
where:
bonds (distance) C4'-P energy: -26.770
bonds (distance) P-C4' energy: -23.368
flat angles C4'-P-C4' energy: -32.136
flat angles P-C4'-P energy: -23.190
tors. eta vs tors. theta energy: -50.313
Dist. restrs. and SS energy: 0.308 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.001 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 360
Temperature: 1.150000
Total energy: -531.219497 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.219497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.404436 (E_RNA)
where:
Base-Base interactions energy: -378.509
where: short stacking energy: -139.182
Base-Backbone interact. energy: -0.168
local terms energy: -152.728109
where:
bonds (distance) C4'-P energy: -27.477
bonds (distance) P-C4' energy: -28.775
flat angles C4'-P-C4' energy: -28.577
flat angles P-C4'-P energy: -23.227
tors. eta vs tors. theta energy: -44.671
Dist. restrs. and SS energy: 0.185 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 360
Temperature: 1.200000
Total energy: -501.859874 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.859874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.280333 (E_RNA)
where:
Base-Base interactions energy: -362.383
where: short stacking energy: -141.476
Base-Backbone interact. energy: 0.343
local terms energy: -142.945392
where:
bonds (distance) C4'-P energy: -23.464
bonds (distance) P-C4' energy: -21.968
flat angles C4'-P-C4' energy: -31.100
flat angles P-C4'-P energy: -19.908
tors. eta vs tors. theta energy: -46.506
Dist. restrs. and SS energy: 0.420 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.705 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 360
Temperature: 1.250000
Total energy: -512.837251 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.837251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.036734 (E_RNA)
where:
Base-Base interactions energy: -366.045
where: short stacking energy: -140.446
Base-Backbone interact. energy: -0.096
local terms energy: -147.352065
where:
bonds (distance) C4'-P energy: -21.945
bonds (distance) P-C4' energy: -24.647
flat angles C4'-P-C4' energy: -33.290
flat angles P-C4'-P energy: -21.957
tors. eta vs tors. theta energy: -45.514
Dist. restrs. and SS energy: 0.199 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.456 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 360
Temperature: 1.300000
Total energy: -447.837746 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -447.837746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -448.837193 (E_RNA)
where:
Base-Base interactions energy: -333.571
where: short stacking energy: -120.862
Base-Backbone interact. energy: 1.610
local terms energy: -116.876300
where:
bonds (distance) C4'-P energy: -24.343
bonds (distance) P-C4' energy: -18.231
flat angles C4'-P-C4' energy: -23.288
flat angles P-C4'-P energy: -15.945
tors. eta vs tors. theta energy: -35.070
Dist. restrs. and SS energy: 0.999 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 360
Temperature: 1.350000
Total energy: -450.519756 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -450.519756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -453.926622 (E_RNA)
where:
Base-Base interactions energy: -340.707
where: short stacking energy: -127.649
Base-Backbone interact. energy: -1.342
local terms energy: -111.877108
where:
bonds (distance) C4'-P energy: -12.710
bonds (distance) P-C4' energy: -29.048
flat angles C4'-P-C4' energy: -22.364
flat angles P-C4'-P energy: -12.427
tors. eta vs tors. theta energy: -35.327
Dist. restrs. and SS energy: 3.407 (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: 5
=====================================
Write number: 361
Temperature: 0.900000
Total energy: -558.580326 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.580326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.870217 (E_RNA)
where:
Base-Base interactions energy: -395.052
where: short stacking energy: -158.564
Base-Backbone interact. energy: -0.001
local terms energy: -163.817147
where:
bonds (distance) C4'-P energy: -28.190
bonds (distance) P-C4' energy: -30.459
flat angles C4'-P-C4' energy: -35.074
flat angles P-C4'-P energy: -23.819
tors. eta vs tors. theta energy: -46.275
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: 6
=====================================
Write number: 361
Temperature: 0.950000
Total energy: -552.413322 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.413322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.531329 (E_RNA)
where:
Base-Base interactions energy: -394.161
where: short stacking energy: -155.719
Base-Backbone interact. energy: -0.003
local terms energy: -158.367253
where:
bonds (distance) C4'-P energy: -23.833
bonds (distance) P-C4' energy: -30.751
flat angles C4'-P-C4' energy: -31.727
flat angles P-C4'-P energy: -21.279
tors. eta vs tors. theta energy: -50.777
Dist. restrs. and SS energy: 0.118 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 361
Temperature: 1.000000
Total energy: -545.278285 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.278285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.480169 (E_RNA)
where:
Base-Base interactions energy: -393.584
where: short stacking energy: -153.334
Base-Backbone interact. energy: -0.006
local terms energy: -151.890401
where:
bonds (distance) C4'-P energy: -23.712
bonds (distance) P-C4' energy: -23.364
flat angles C4'-P-C4' energy: -31.715
flat angles P-C4'-P energy: -24.286
tors. eta vs tors. theta energy: -48.813
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: 9
=====================================
Write number: 361
Temperature: 1.050000
Total energy: -534.358468 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.358468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.409798 (E_RNA)
where:
Base-Base interactions energy: -386.153
where: short stacking energy: -148.091
Base-Backbone interact. energy: -0.007
local terms energy: -148.249995
where:
bonds (distance) C4'-P energy: -28.950
bonds (distance) P-C4' energy: -24.445
flat angles C4'-P-C4' energy: -29.121
flat angles P-C4'-P energy: -18.447
tors. eta vs tors. theta energy: -47.288
Dist. restrs. and SS energy: 0.051 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 361
Temperature: 1.100000
Total energy: -535.528205 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.528205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.092472 (E_RNA)
where:
Base-Base interactions energy: -385.880
where: short stacking energy: -154.002
Base-Backbone interact. energy: -0.009
local terms energy: -150.203419
where:
bonds (distance) C4'-P energy: -22.470
bonds (distance) P-C4' energy: -27.340
flat angles C4'-P-C4' energy: -31.843
flat angles P-C4'-P energy: -20.654
tors. eta vs tors. theta energy: -47.896
Dist. restrs. and SS energy: 0.564 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 361
Temperature: 1.150000
Total energy: -527.286801 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.286801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.550090 (E_RNA)
where:
Base-Base interactions energy: -386.405
where: short stacking energy: -154.210
Base-Backbone interact. energy: -0.004
local terms energy: -141.140924
where:
bonds (distance) C4'-P energy: -15.163
bonds (distance) P-C4' energy: -25.032
flat angles C4'-P-C4' energy: -29.278
flat angles P-C4'-P energy: -22.008
tors. eta vs tors. theta energy: -49.660
Dist. restrs. and SS energy: 0.263 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 361
Temperature: 1.200000
Total energy: -498.782953 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -498.782953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.042478 (E_RNA)
where:
Base-Base interactions energy: -367.349
where: short stacking energy: -141.901
Base-Backbone interact. energy: -0.010
local terms energy: -135.065508
where:
bonds (distance) C4'-P energy: -19.613
bonds (distance) P-C4' energy: -27.603
flat angles C4'-P-C4' energy: -30.158
flat angles P-C4'-P energy: -15.202
tors. eta vs tors. theta energy: -42.490
Dist. restrs. and SS energy: 1.260 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.383 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 361
Temperature: 1.250000
Total energy: -525.319921 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.319921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.426733 (E_RNA)
where:
Base-Base interactions energy: -376.877
where: short stacking energy: -146.700
Base-Backbone interact. energy: -0.007
local terms energy: -148.872297
where:
bonds (distance) C4'-P energy: -21.950
bonds (distance) P-C4' energy: -24.171
flat angles C4'-P-C4' energy: -31.576
flat angles P-C4'-P energy: -24.181
tors. eta vs tors. theta energy: -46.995
Dist. restrs. and SS energy: 0.107 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.329 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 361
Temperature: 1.300000
Total energy: -460.999393 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -460.999393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -463.991186 (E_RNA)
where:
Base-Base interactions energy: -336.138
where: short stacking energy: -125.312
Base-Backbone interact. energy: 0.907
local terms energy: -128.759792
where:
bonds (distance) C4'-P energy: -18.638
bonds (distance) P-C4' energy: -27.026
flat angles C4'-P-C4' energy: -21.898
flat angles P-C4'-P energy: -22.510
tors. eta vs tors. theta energy: -38.687
Dist. restrs. and SS energy: 2.992 (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: 10
=====================================
Write number: 361
Temperature: 1.350000
Total energy: -442.909130 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -442.909130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -444.949312 (E_RNA)
where:
Base-Base interactions energy: -323.717
where: short stacking energy: -119.798
Base-Backbone interact. energy: -0.084
local terms energy: -121.148541
where:
bonds (distance) C4'-P energy: -29.160
bonds (distance) P-C4' energy: -16.764
flat angles C4'-P-C4' energy: -26.111
flat angles P-C4'-P energy: -16.152
tors. eta vs tors. theta energy: -32.962
Dist. restrs. and SS energy: 2.040 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 362
Temperature: 0.900000
Total energy: -561.491679 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.491679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.621482 (E_RNA)
where:
Base-Base interactions energy: -399.404
where: short stacking energy: -157.262
Base-Backbone interact. energy: -0.005
local terms energy: -162.212686
where:
bonds (distance) C4'-P energy: -23.303
bonds (distance) P-C4' energy: -29.930
flat angles C4'-P-C4' energy: -35.035
flat angles P-C4'-P energy: -24.908
tors. eta vs tors. theta energy: -49.036
Dist. restrs. and SS energy: 0.130 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 362
Temperature: 0.950000
Total energy: -558.620591 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.620591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.767138 (E_RNA)
where:
Base-Base interactions energy: -398.268
where: short stacking energy: -157.399
Base-Backbone interact. energy: -0.010
local terms energy: -161.341664
where:
bonds (distance) C4'-P energy: -28.649
bonds (distance) P-C4' energy: -29.669
flat angles C4'-P-C4' energy: -32.148
flat angles P-C4'-P energy: -22.148
tors. eta vs tors. theta energy: -48.727
Dist. restrs. and SS energy: 0.147 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.852 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 362
Temperature: 1.000000
Total energy: -540.419214 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.419214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.712859 (E_RNA)
where:
Base-Base interactions energy: -389.961
where: short stacking energy: -155.345
Base-Backbone interact. energy: -0.002
local terms energy: -152.274385
where:
bonds (distance) C4'-P energy: -22.981
bonds (distance) P-C4' energy: -26.134
flat angles C4'-P-C4' energy: -34.914
flat angles P-C4'-P energy: -23.782
tors. eta vs tors. theta energy: -44.463
Dist. restrs. and SS energy: 0.294 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.524 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 362
Temperature: 1.050000
Total energy: -543.605923 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.605923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.917039 (E_RNA)
where:
Base-Base interactions energy: -381.230
where: short stacking energy: -149.669
Base-Backbone interact. energy: -0.004
local terms energy: -162.682826
where:
bonds (distance) C4'-P energy: -29.949
bonds (distance) P-C4' energy: -25.857
flat angles C4'-P-C4' energy: -33.146
flat angles P-C4'-P energy: -24.738
tors. eta vs tors. theta energy: -48.993
Dist. restrs. and SS energy: 0.311 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 362
Temperature: 1.100000
Total energy: -532.706521 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.706521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.823156 (E_RNA)
where:
Base-Base interactions energy: -385.023
where: short stacking energy: -151.971
Base-Backbone interact. energy: -0.309
local terms energy: -147.491215
where:
bonds (distance) C4'-P energy: -24.592
bonds (distance) P-C4' energy: -24.589
flat angles C4'-P-C4' energy: -32.472
flat angles P-C4'-P energy: -21.635
tors. eta vs tors. theta energy: -44.203
Dist. restrs. and SS energy: 0.117 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 362
Temperature: 1.150000
Total energy: -536.295700 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.295700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.750712 (E_RNA)
where:
Base-Base interactions energy: -385.295
where: short stacking energy: -156.351
Base-Backbone interact. energy: -0.001
local terms energy: -151.454965
where:
bonds (distance) C4'-P energy: -24.124
bonds (distance) P-C4' energy: -25.938
flat angles C4'-P-C4' energy: -31.316
flat angles P-C4'-P energy: -22.521
tors. eta vs tors. theta energy: -47.557
Dist. restrs. and SS energy: 0.455 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 362
Temperature: 1.200000
Total energy: -518.331655 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.331655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.716773 (E_RNA)
where:
Base-Base interactions energy: -367.199
where: short stacking energy: -144.039
Base-Backbone interact. energy: -0.016
local terms energy: -152.075135
where:
bonds (distance) C4'-P energy: -27.683
bonds (distance) P-C4' energy: -31.213
flat angles C4'-P-C4' energy: -27.937
flat angles P-C4'-P energy: -17.496
tors. eta vs tors. theta energy: -47.747
Dist. restrs. and SS energy: 0.385 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.574 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 362
Temperature: 1.250000
Total energy: -501.021666 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.021666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.352130 (E_RNA)
where:
Base-Base interactions energy: -354.904
where: short stacking energy: -135.515
Base-Backbone interact. energy: -0.046
local terms energy: -147.222721
where:
bonds (distance) C4'-P energy: -27.510
bonds (distance) P-C4' energy: -21.870
flat angles C4'-P-C4' energy: -26.540
flat angles P-C4'-P energy: -24.257
tors. eta vs tors. theta energy: -47.046
Dist. restrs. and SS energy: 0.330 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.821 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 362
Temperature: 1.300000
Total energy: -443.480314 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -443.480314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -446.334485 (E_RNA)
where:
Base-Base interactions energy: -337.520
where: short stacking energy: -127.090
Base-Backbone interact. energy: 1.581
local terms energy: -111.683846
where:
bonds (distance) C4'-P energy: -23.326
bonds (distance) P-C4' energy: -16.484
flat angles C4'-P-C4' energy: -21.850
flat angles P-C4'-P energy: -19.107
tors. eta vs tors. theta energy: -30.917
Dist. restrs. and SS energy: 2.854 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.288 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 362
Temperature: 1.350000
Total energy: -432.319185 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -432.319185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -432.866471 (E_RNA)
where:
Base-Base interactions energy: -319.496
where: short stacking energy: -113.579
Base-Backbone interact. energy: 2.808
local terms energy: -116.178485
where:
bonds (distance) C4'-P energy: -19.665
bonds (distance) P-C4' energy: -21.053
flat angles C4'-P-C4' energy: -26.484
flat angles P-C4'-P energy: -14.495
tors. eta vs tors. theta energy: -34.482
Dist. restrs. and SS energy: 0.547 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 363
Temperature: 0.900000
Total energy: -563.285877 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.285877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.370792 (E_RNA)
where:
Base-Base interactions energy: -404.564
where: short stacking energy: -158.606
Base-Backbone interact. energy: -0.239
local terms energy: -158.568480
where:
bonds (distance) C4'-P energy: -26.517
bonds (distance) P-C4' energy: -27.641
flat angles C4'-P-C4' energy: -30.837
flat angles P-C4'-P energy: -24.890
tors. eta vs tors. theta energy: -48.684
Dist. restrs. and SS energy: 0.085 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 363
Temperature: 0.950000
Total energy: -550.861628 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.861628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.956871 (E_RNA)
where:
Base-Base interactions energy: -388.728
where: short stacking energy: -144.304
Base-Backbone interact. energy: -0.010
local terms energy: -162.218608
where:
bonds (distance) C4'-P energy: -30.913
bonds (distance) P-C4' energy: -28.562
flat angles C4'-P-C4' energy: -34.101
flat angles P-C4'-P energy: -23.002
tors. eta vs tors. theta energy: -45.641
Dist. restrs. and SS energy: 0.095 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 363
Temperature: 1.000000
Total energy: -550.142195 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.142195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.279297 (E_RNA)
where:
Base-Base interactions energy: -388.839
where: short stacking energy: -154.035
Base-Backbone interact. energy: -0.396
local terms energy: -161.641633
where:
bonds (distance) C4'-P energy: -21.957
bonds (distance) P-C4' energy: -31.894
flat angles C4'-P-C4' energy: -32.665
flat angles P-C4'-P energy: -26.156
tors. eta vs tors. theta energy: -48.970
Dist. restrs. and SS energy: 0.137 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.597 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 363
Temperature: 1.050000
Total energy: -530.322698 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.322698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.593616 (E_RNA)
where:
Base-Base interactions energy: -387.995
where: short stacking energy: -153.871
Base-Backbone interact. energy: -0.001
local terms energy: -142.597739
where:
bonds (distance) C4'-P energy: -25.745
bonds (distance) P-C4' energy: -25.249
flat angles C4'-P-C4' energy: -29.446
flat angles P-C4'-P energy: -11.579
tors. eta vs tors. theta energy: -50.578
Dist. restrs. and SS energy: 0.271 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 363
Temperature: 1.100000
Total energy: -528.988628 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.988628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.330412 (E_RNA)
where:
Base-Base interactions energy: -380.979
where: short stacking energy: -153.107
Base-Backbone interact. energy: 0.295
local terms energy: -149.606668
where:
bonds (distance) C4'-P energy: -26.524
bonds (distance) P-C4' energy: -31.113
flat angles C4'-P-C4' energy: -25.373
flat angles P-C4'-P energy: -20.458
tors. eta vs tors. theta energy: -46.139
Dist. restrs. and SS energy: 0.342 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.961 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 363
Temperature: 1.150000
Total energy: -530.558427 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.558427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.720934 (E_RNA)
where:
Base-Base interactions energy: -388.558
where: short stacking energy: -154.156
Base-Backbone interact. energy: -0.006
local terms energy: -142.156268
where:
bonds (distance) C4'-P energy: -26.665
bonds (distance) P-C4' energy: -22.349
flat angles C4'-P-C4' energy: -24.314
flat angles P-C4'-P energy: -24.790
tors. eta vs tors. theta energy: -44.038
Dist. restrs. and SS energy: 0.163 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 363
Temperature: 1.200000
Total energy: -516.371402 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.371402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.114066 (E_RNA)
where:
Base-Base interactions energy: -372.302
where: short stacking energy: -146.712
Base-Backbone interact. energy: -0.101
local terms energy: -146.672320
where:
bonds (distance) C4'-P energy: -25.210
bonds (distance) P-C4' energy: -24.584
flat angles C4'-P-C4' energy: -29.063
flat angles P-C4'-P energy: -23.783
tors. eta vs tors. theta energy: -44.033
Dist. restrs. and SS energy: 0.743 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.961 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 363
Temperature: 1.250000
Total energy: -507.470576 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.470576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.032344 (E_RNA)
where:
Base-Base interactions energy: -374.619
where: short stacking energy: -142.632
Base-Backbone interact. energy: -0.073
local terms energy: -134.549832
where:
bonds (distance) C4'-P energy: -21.652
bonds (distance) P-C4' energy: -23.317
flat angles C4'-P-C4' energy: -26.998
flat angles P-C4'-P energy: -19.637
tors. eta vs tors. theta energy: -42.946
Dist. restrs. and SS energy: 0.562 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.209 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 363
Temperature: 1.300000
Total energy: -463.826082 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -463.826082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -466.230966 (E_RNA)
where:
Base-Base interactions energy: -331.810
where: short stacking energy: -126.644
Base-Backbone interact. energy: -0.141
local terms energy: -134.280178
where:
bonds (distance) C4'-P energy: -23.189
bonds (distance) P-C4' energy: -26.686
flat angles C4'-P-C4' energy: -28.558
flat angles P-C4'-P energy: -22.256
tors. eta vs tors. theta energy: -33.590
Dist. restrs. and SS energy: 2.405 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 363
Temperature: 1.350000
Total energy: -443.571188 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -443.571188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -446.895605 (E_RNA)
where:
Base-Base interactions energy: -323.322
where: short stacking energy: -113.622
Base-Backbone interact. energy: -0.559
local terms energy: -123.013969
where:
bonds (distance) C4'-P energy: -19.975
bonds (distance) P-C4' energy: -22.964
flat angles C4'-P-C4' energy: -25.717
flat angles P-C4'-P energy: -23.796
tors. eta vs tors. theta energy: -30.563
Dist. restrs. and SS energy: 3.324 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 364
Temperature: 0.900000
Total energy: -558.719382 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.719382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.945815 (E_RNA)
where:
Base-Base interactions energy: -396.033
where: short stacking energy: -156.900
Base-Backbone interact. energy: -0.665
local terms energy: -162.289787
where:
bonds (distance) C4'-P energy: -29.693
bonds (distance) P-C4' energy: -30.032
flat angles C4'-P-C4' energy: -31.189
flat angles P-C4'-P energy: -25.423
tors. eta vs tors. theta energy: -45.953
Dist. restrs. and SS energy: 0.226 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.042 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 364
Temperature: 0.950000
Total energy: -554.127460 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.127460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.379672 (E_RNA)
where:
Base-Base interactions energy: -389.876
where: short stacking energy: -154.626
Base-Backbone interact. energy: -0.073
local terms energy: -164.430098
where:
bonds (distance) C4'-P energy: -22.136
bonds (distance) P-C4' energy: -35.401
flat angles C4'-P-C4' energy: -34.471
flat angles P-C4'-P energy: -22.136
tors. eta vs tors. theta energy: -50.286
Dist. restrs. and SS energy: 0.252 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 364
Temperature: 1.000000
Total energy: -544.658543 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.658543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.888943 (E_RNA)
where:
Base-Base interactions energy: -382.030
where: short stacking energy: -150.316
Base-Backbone interact. energy: -0.280
local terms energy: -162.578328
where:
bonds (distance) C4'-P energy: -28.710
bonds (distance) P-C4' energy: -31.194
flat angles C4'-P-C4' energy: -28.410
flat angles P-C4'-P energy: -26.407
tors. eta vs tors. theta energy: -47.857
Dist. restrs. and SS energy: 0.230 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 364
Temperature: 1.050000
Total energy: -528.549134 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.549134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.080978 (E_RNA)
where:
Base-Base interactions energy: -379.646
where: short stacking energy: -151.725
Base-Backbone interact. energy: -0.102
local terms energy: -149.542472
where:
bonds (distance) C4'-P energy: -25.705
bonds (distance) P-C4' energy: -24.754
flat angles C4'-P-C4' energy: -28.320
flat angles P-C4'-P energy: -22.879
tors. eta vs tors. theta energy: -47.885
Dist. restrs. and SS energy: 0.532 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.209 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 364
Temperature: 1.100000
Total energy: -529.919716 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.919716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.210204 (E_RNA)
where:
Base-Base interactions energy: -377.285
where: short stacking energy: -146.224
Base-Backbone interact. energy: -0.047
local terms energy: -152.878461
where:
bonds (distance) C4'-P energy: -25.339
bonds (distance) P-C4' energy: -27.357
flat angles C4'-P-C4' energy: -33.100
flat angles P-C4'-P energy: -22.324
tors. eta vs tors. theta energy: -44.759
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: 6, replica: 9
=====================================
Write number: 364
Temperature: 1.150000
Total energy: -530.954152 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.954152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.795900 (E_RNA)
where:
Base-Base interactions energy: -373.758
where: short stacking energy: -148.545
Base-Backbone interact. energy: -0.006
local terms energy: -158.031815
where:
bonds (distance) C4'-P energy: -25.896
bonds (distance) P-C4' energy: -25.333
flat angles C4'-P-C4' energy: -33.031
flat angles P-C4'-P energy: -24.951
tors. eta vs tors. theta energy: -48.820
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: 7, replica: 1
=====================================
Write number: 364
Temperature: 1.200000
Total energy: -514.148856 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.148856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.719060 (E_RNA)
where:
Base-Base interactions energy: -372.085
where: short stacking energy: -145.223
Base-Backbone interact. energy: -0.172
local terms energy: -142.834103
where:
bonds (distance) C4'-P energy: -25.830
bonds (distance) P-C4' energy: -27.353
flat angles C4'-P-C4' energy: -27.000
flat angles P-C4'-P energy: -14.824
tors. eta vs tors. theta energy: -47.826
Dist. restrs. and SS energy: 0.570 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.372 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 364
Temperature: 1.250000
Total energy: -512.833535 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.833535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.981070 (E_RNA)
where:
Base-Base interactions energy: -374.474
where: short stacking energy: -146.376
Base-Backbone interact. energy: -0.013
local terms energy: -138.493650
where:
bonds (distance) C4'-P energy: -15.673
bonds (distance) P-C4' energy: -20.129
flat angles C4'-P-C4' energy: -31.797
flat angles P-C4'-P energy: -20.886
tors. eta vs tors. theta energy: -50.009
Dist. restrs. and SS energy: 0.148 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 364
Temperature: 1.300000
Total energy: -462.243582 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -462.243582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -464.611850 (E_RNA)
where:
Base-Base interactions energy: -342.511
where: short stacking energy: -131.106
Base-Backbone interact. energy: -0.325
local terms energy: -121.776473
where:
bonds (distance) C4'-P energy: -17.348
bonds (distance) P-C4' energy: -26.994
flat angles C4'-P-C4' energy: -26.425
flat angles P-C4'-P energy: -18.061
tors. eta vs tors. theta energy: -32.948
Dist. restrs. and SS energy: 2.368 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 364
Temperature: 1.350000
Total energy: -449.005102 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -449.005102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -451.078698 (E_RNA)
where:
Base-Base interactions energy: -324.683
where: short stacking energy: -125.221
Base-Backbone interact. energy: -0.449
local terms energy: -125.946801
where:
bonds (distance) C4'-P energy: -23.478
bonds (distance) P-C4' energy: -28.210
flat angles C4'-P-C4' energy: -27.362
flat angles P-C4'-P energy: -14.656
tors. eta vs tors. theta energy: -32.242
Dist. restrs. and SS energy: 2.074 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 365
Temperature: 0.900000
Total energy: -567.730111 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -567.730111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -567.915755 (E_RNA)
where:
Base-Base interactions energy: -403.390
where: short stacking energy: -164.229
Base-Backbone interact. energy: -0.001
local terms energy: -164.525382
where:
bonds (distance) C4'-P energy: -26.586
bonds (distance) P-C4' energy: -24.746
flat angles C4'-P-C4' energy: -35.747
flat angles P-C4'-P energy: -28.158
tors. eta vs tors. theta energy: -49.288
Dist. restrs. and SS energy: 0.186 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 365
Temperature: 0.950000
Total energy: -553.454402 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.454402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.864318 (E_RNA)
where:
Base-Base interactions energy: -393.109
where: short stacking energy: -154.399
Base-Backbone interact. energy: -0.239
local terms energy: -160.516209
where:
bonds (distance) C4'-P energy: -25.219
bonds (distance) P-C4' energy: -29.927
flat angles C4'-P-C4' energy: -30.651
flat angles P-C4'-P energy: -25.407
tors. eta vs tors. theta energy: -49.312
Dist. restrs. and SS energy: 0.410 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 365
Temperature: 1.000000
Total energy: -547.937114 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.937114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.218680 (E_RNA)
where:
Base-Base interactions energy: -391.562
where: short stacking energy: -152.322
Base-Backbone interact. energy: -0.576
local terms energy: -156.080835
where:
bonds (distance) C4'-P energy: -27.296
bonds (distance) P-C4' energy: -27.026
flat angles C4'-P-C4' energy: -32.362
flat angles P-C4'-P energy: -23.527
tors. eta vs tors. theta energy: -45.870
Dist. restrs. and SS energy: 0.282 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 365
Temperature: 1.050000
Total energy: -527.345470 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.345470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.516526 (E_RNA)
where:
Base-Base interactions energy: -377.767
where: short stacking energy: -142.850
Base-Backbone interact. energy: -0.315
local terms energy: -149.523446
where:
bonds (distance) C4'-P energy: -25.772
bonds (distance) P-C4' energy: -27.387
flat angles C4'-P-C4' energy: -31.536
flat angles P-C4'-P energy: -18.093
tors. eta vs tors. theta energy: -46.735
Dist. restrs. and SS energy: 0.171 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.090 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 365
Temperature: 1.100000
Total energy: -529.175724 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.175724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.832403 (E_RNA)
where:
Base-Base interactions energy: -377.180
where: short stacking energy: -145.153
Base-Backbone interact. energy: -0.416
local terms energy: -152.235599
where:
bonds (distance) C4'-P energy: -19.646
bonds (distance) P-C4' energy: -28.226
flat angles C4'-P-C4' energy: -33.517
flat angles P-C4'-P energy: -22.786
tors. eta vs tors. theta energy: -48.060
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: 1
=====================================
Write number: 365
Temperature: 1.150000
Total energy: -521.890535 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.890535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.297298 (E_RNA)
where:
Base-Base interactions energy: -388.914
where: short stacking energy: -153.977
Base-Backbone interact. energy: -0.010
local terms energy: -133.373345
where:
bonds (distance) C4'-P energy: -22.597
bonds (distance) P-C4' energy: -19.080
flat angles C4'-P-C4' energy: -32.007
flat angles P-C4'-P energy: -13.588
tors. eta vs tors. theta energy: -46.101
Dist. restrs. and SS energy: 0.407 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 365
Temperature: 1.200000
Total energy: -521.703864 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.703864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.208960 (E_RNA)
where:
Base-Base interactions energy: -371.710
where: short stacking energy: -149.819
Base-Backbone interact. energy: -0.175
local terms energy: -150.323879
where:
bonds (distance) C4'-P energy: -25.527
bonds (distance) P-C4' energy: -25.266
flat angles C4'-P-C4' energy: -33.097
flat angles P-C4'-P energy: -20.880
tors. eta vs tors. theta energy: -45.554
Dist. restrs. and SS energy: 0.505 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 365
Temperature: 1.250000
Total energy: -504.691939 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.691939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.917721 (E_RNA)
where:
Base-Base interactions energy: -364.730
where: short stacking energy: -143.231
Base-Backbone interact. energy: -0.010
local terms energy: -140.682448
where:
bonds (distance) C4'-P energy: -28.370
bonds (distance) P-C4' energy: -17.543
flat angles C4'-P-C4' energy: -31.025
flat angles P-C4'-P energy: -18.254
tors. eta vs tors. theta energy: -45.491
Dist. restrs. and SS energy: 0.226 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.505 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 365
Temperature: 1.300000
Total energy: -450.138350 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -450.138350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -451.731016 (E_RNA)
where:
Base-Base interactions energy: -334.795
where: short stacking energy: -122.571
Base-Backbone interact. energy: 1.363
local terms energy: -118.298889
where:
bonds (distance) C4'-P energy: -26.276
bonds (distance) P-C4' energy: -17.520
flat angles C4'-P-C4' energy: -23.810
flat angles P-C4'-P energy: -15.423
tors. eta vs tors. theta energy: -35.270
Dist. restrs. and SS energy: 1.593 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 365
Temperature: 1.350000
Total energy: -440.808802 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -440.808802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -441.930705 (E_RNA)
where:
Base-Base interactions energy: -338.820
where: short stacking energy: -121.451
Base-Backbone interact. energy: -1.019
local terms energy: -102.404318
where:
bonds (distance) C4'-P energy: -15.944
bonds (distance) P-C4' energy: -20.447
flat angles C4'-P-C4' energy: -22.042
flat angles P-C4'-P energy: -11.477
tors. eta vs tors. theta energy: -32.494
Dist. restrs. and SS energy: 1.122 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.313 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 366
Temperature: 0.900000
Total energy: -554.256479 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.256479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.715136 (E_RNA)
where:
Base-Base interactions energy: -393.506
where: short stacking energy: -156.256
Base-Backbone interact. energy: -0.127
local terms energy: -161.905405
where:
bonds (distance) C4'-P energy: -32.800
bonds (distance) P-C4' energy: -27.865
flat angles C4'-P-C4' energy: -32.143
flat angles P-C4'-P energy: -19.038
tors. eta vs tors. theta energy: -50.060
Dist. restrs. and SS energy: 0.459 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.823 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 366
Temperature: 0.950000
Total energy: -557.731144 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.731144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.801302 (E_RNA)
where:
Base-Base interactions energy: -400.041
where: short stacking energy: -163.062
Base-Backbone interact. energy: -0.008
local terms energy: -157.767396
where:
bonds (distance) C4'-P energy: -22.836
bonds (distance) P-C4' energy: -26.325
flat angles C4'-P-C4' energy: -33.305
flat angles P-C4'-P energy: -25.116
tors. eta vs tors. theta energy: -50.186
Dist. restrs. and SS energy: 0.070 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.015 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 366
Temperature: 1.000000
Total energy: -543.618784 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.618784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.751062 (E_RNA)
where:
Base-Base interactions energy: -385.763
where: short stacking energy: -150.974
Base-Backbone interact. energy: -0.296
local terms energy: -157.691182
where:
bonds (distance) C4'-P energy: -30.229
bonds (distance) P-C4' energy: -28.398
flat angles C4'-P-C4' energy: -32.495
flat angles P-C4'-P energy: -23.194
tors. eta vs tors. theta energy: -43.375
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: 5
=====================================
Write number: 366
Temperature: 1.050000
Total energy: -549.934420 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.934420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.206430 (E_RNA)
where:
Base-Base interactions energy: -399.152
where: short stacking energy: -159.589
Base-Backbone interact. energy: -0.006
local terms energy: -151.048755
where:
bonds (distance) C4'-P energy: -20.316
bonds (distance) P-C4' energy: -26.037
flat angles C4'-P-C4' energy: -32.216
flat angles P-C4'-P energy: -25.867
tors. eta vs tors. theta energy: -46.613
Dist. restrs. and SS energy: 0.272 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 366
Temperature: 1.100000
Total energy: -539.340672 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.340672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.632753 (E_RNA)
where:
Base-Base interactions energy: -382.147
where: short stacking energy: -153.655
Base-Backbone interact. energy: -0.001
local terms energy: -157.485320
where:
bonds (distance) C4'-P energy: -30.512
bonds (distance) P-C4' energy: -25.074
flat angles C4'-P-C4' energy: -33.820
flat angles P-C4'-P energy: -21.241
tors. eta vs tors. theta energy: -46.838
Dist. restrs. and SS energy: 0.292 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 366
Temperature: 1.150000
Total energy: -511.222281 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.222281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.321122 (E_RNA)
where:
Base-Base interactions energy: -365.444
where: short stacking energy: -132.344
Base-Backbone interact. energy: -0.850
local terms energy: -147.076320
where:
bonds (distance) C4'-P energy: -28.498
bonds (distance) P-C4' energy: -25.227
flat angles C4'-P-C4' energy: -25.760
flat angles P-C4'-P energy: -21.641
tors. eta vs tors. theta energy: -45.950
Dist. restrs. and SS energy: 0.099 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.049 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 366
Temperature: 1.200000
Total energy: -506.816041 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.816041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.988204 (E_RNA)
where:
Base-Base interactions energy: -364.794
where: short stacking energy: -137.410
Base-Backbone interact. energy: -0.002
local terms energy: -142.192193
where:
bonds (distance) C4'-P energy: -25.945
bonds (distance) P-C4' energy: -21.604
flat angles C4'-P-C4' energy: -28.744
flat angles P-C4'-P energy: -20.195
tors. eta vs tors. theta energy: -45.704
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: 9
=====================================
Write number: 366
Temperature: 1.250000
Total energy: -504.266135 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.266135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.652120 (E_RNA)
where:
Base-Base interactions energy: -355.421
where: short stacking energy: -137.325
Base-Backbone interact. energy: -0.020
local terms energy: -150.565201
where:
bonds (distance) C4'-P energy: -27.759
bonds (distance) P-C4' energy: -31.560
flat angles C4'-P-C4' energy: -27.564
flat angles P-C4'-P energy: -20.112
tors. eta vs tors. theta energy: -43.570
Dist. restrs. and SS energy: 0.386 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.354 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 366
Temperature: 1.300000
Total energy: -460.712068 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -460.712068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -465.536960 (E_RNA)
where:
Base-Base interactions energy: -341.451
where: short stacking energy: -126.634
Base-Backbone interact. energy: 0.095
local terms energy: -127.835559
where:
bonds (distance) C4'-P energy: -26.383
bonds (distance) P-C4' energy: -18.743
flat angles C4'-P-C4' energy: -25.315
flat angles P-C4'-P energy: -22.667
tors. eta vs tors. theta energy: -34.728
Dist. restrs. and SS energy: 4.825 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.655 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 366
Temperature: 1.350000
Total energy: -445.614301 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -445.614301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -446.703691 (E_RNA)
where:
Base-Base interactions energy: -316.811
where: short stacking energy: -118.595
Base-Backbone interact. energy: -0.572
local terms energy: -129.347517
where:
bonds (distance) C4'-P energy: -30.982
bonds (distance) P-C4' energy: -24.908
flat angles C4'-P-C4' energy: -26.196
flat angles P-C4'-P energy: -14.523
tors. eta vs tors. theta energy: -32.738
Dist. restrs. and SS energy: 1.089 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.027 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 367
Temperature: 0.900000
Total energy: -548.225145 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.225145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.526630 (E_RNA)
where:
Base-Base interactions energy: -385.790
where: short stacking energy: -154.983
Base-Backbone interact. energy: -0.009
local terms energy: -162.727550
where:
bonds (distance) C4'-P energy: -29.933
bonds (distance) P-C4' energy: -27.687
flat angles C4'-P-C4' energy: -33.764
flat angles P-C4'-P energy: -25.489
tors. eta vs tors. theta energy: -45.854
Dist. restrs. and SS energy: 0.301 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 367
Temperature: 0.950000
Total energy: -559.781030 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.781030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.928511 (E_RNA)
where:
Base-Base interactions energy: -397.352
where: short stacking energy: -156.887
Base-Backbone interact. energy: -0.002
local terms energy: -162.574524
where:
bonds (distance) C4'-P energy: -30.106
bonds (distance) P-C4' energy: -33.168
flat angles C4'-P-C4' energy: -34.513
flat angles P-C4'-P energy: -20.147
tors. eta vs tors. theta energy: -44.641
Dist. restrs. and SS energy: 0.147 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 367
Temperature: 1.000000
Total energy: -549.045701 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.045701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.625403 (E_RNA)
where:
Base-Base interactions energy: -388.156
where: short stacking energy: -152.455
Base-Backbone interact. energy: -0.213
local terms energy: -161.256862
where:
bonds (distance) C4'-P energy: -23.839
bonds (distance) P-C4' energy: -34.083
flat angles C4'-P-C4' energy: -34.576
flat angles P-C4'-P energy: -20.142
tors. eta vs tors. theta energy: -48.616
Dist. restrs. and SS energy: 0.580 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 367
Temperature: 1.050000
Total energy: -532.679361 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.679361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.173616 (E_RNA)
where:
Base-Base interactions energy: -381.377
where: short stacking energy: -148.770
Base-Backbone interact. energy: 0.556
local terms energy: -152.353099
where:
bonds (distance) C4'-P energy: -28.132
bonds (distance) P-C4' energy: -26.630
flat angles C4'-P-C4' energy: -29.190
flat angles P-C4'-P energy: -21.623
tors. eta vs tors. theta energy: -46.778
Dist. restrs. and SS energy: 0.494 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 367
Temperature: 1.100000
Total energy: -540.755661 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.755661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.850983 (E_RNA)
where:
Base-Base interactions energy: -383.356
where: short stacking energy: -150.134
Base-Backbone interact. energy: 0.114
local terms energy: -157.608875
where:
bonds (distance) C4'-P energy: -28.420
bonds (distance) P-C4' energy: -27.108
flat angles C4'-P-C4' energy: -32.198
flat angles P-C4'-P energy: -20.428
tors. eta vs tors. theta energy: -49.454
Dist. restrs. and SS energy: 0.095 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 367
Temperature: 1.150000
Total energy: -516.621805 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.621805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.814111 (E_RNA)
where:
Base-Base interactions energy: -375.768
where: short stacking energy: -147.123
Base-Backbone interact. energy: -0.013
local terms energy: -141.044006
where:
bonds (distance) C4'-P energy: -20.187
bonds (distance) P-C4' energy: -23.712
flat angles C4'-P-C4' energy: -30.224
flat angles P-C4'-P energy: -20.739
tors. eta vs tors. theta energy: -46.183
Dist. restrs. and SS energy: 0.192 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.011 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 367
Temperature: 1.200000
Total energy: -507.395289 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.395289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.092832 (E_RNA)
where:
Base-Base interactions energy: -375.537
where: short stacking energy: -147.416
Base-Backbone interact. energy: -0.006
local terms energy: -132.550269
where:
bonds (distance) C4'-P energy: -26.598
bonds (distance) P-C4' energy: -18.002
flat angles C4'-P-C4' energy: -25.221
flat angles P-C4'-P energy: -17.943
tors. eta vs tors. theta energy: -44.787
Dist. restrs. and SS energy: 0.698 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 367
Temperature: 1.250000
Total energy: -499.107157 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.107157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.497323 (E_RNA)
where:
Base-Base interactions energy: -377.560
where: short stacking energy: -147.812
Base-Backbone interact. energy: -0.769
local terms energy: -121.167792
where:
bonds (distance) C4'-P energy: -15.939
bonds (distance) P-C4' energy: -17.927
flat angles C4'-P-C4' energy: -24.038
flat angles P-C4'-P energy: -19.598
tors. eta vs tors. theta energy: -43.666
Dist. restrs. and SS energy: 0.390 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 367
Temperature: 1.300000
Total energy: -445.920438 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -445.920438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -446.756520 (E_RNA)
where:
Base-Base interactions energy: -336.008
where: short stacking energy: -118.497
Base-Backbone interact. energy: 1.171
local terms energy: -113.010174
where:
bonds (distance) C4'-P energy: -8.644
bonds (distance) P-C4' energy: -25.260
flat angles C4'-P-C4' energy: -27.581
flat angles P-C4'-P energy: -18.986
tors. eta vs tors. theta energy: -32.538
Dist. restrs. and SS energy: 0.836 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.090 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 367
Temperature: 1.350000
Total energy: -438.913360 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -438.913360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -440.912648 (E_RNA)
where:
Base-Base interactions energy: -323.856
where: short stacking energy: -117.807
Base-Backbone interact. energy: -0.172
local terms energy: -116.883871
where:
bonds (distance) C4'-P energy: -20.305
bonds (distance) P-C4' energy: -23.577
flat angles C4'-P-C4' energy: -23.981
flat angles P-C4'-P energy: -16.598
tors. eta vs tors. theta energy: -32.423
Dist. restrs. and SS energy: 1.999 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 368
Temperature: 0.900000
Total energy: -569.641569 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -569.641569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -569.860083 (E_RNA)
where:
Base-Base interactions energy: -401.604
where: short stacking energy: -157.656
Base-Backbone interact. energy: -0.001
local terms energy: -168.255109
where:
bonds (distance) C4'-P energy: -32.841
bonds (distance) P-C4' energy: -27.020
flat angles C4'-P-C4' energy: -32.547
flat angles P-C4'-P energy: -25.941
tors. eta vs tors. theta energy: -49.905
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: 4
=====================================
Write number: 368
Temperature: 0.950000
Total energy: -550.212924 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.212924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.363690 (E_RNA)
where:
Base-Base interactions energy: -397.596
where: short stacking energy: -153.978
Base-Backbone interact. energy: -0.013
local terms energy: -152.755086
where:
bonds (distance) C4'-P energy: -24.548
bonds (distance) P-C4' energy: -28.752
flat angles C4'-P-C4' energy: -30.604
flat angles P-C4'-P energy: -24.099
tors. eta vs tors. theta energy: -44.753
Dist. restrs. and SS energy: 0.151 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 368
Temperature: 1.000000
Total energy: -536.446409 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.446409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.670876 (E_RNA)
where:
Base-Base interactions energy: -389.362
where: short stacking energy: -153.366
Base-Backbone interact. energy: -0.002
local terms energy: -147.306629
where:
bonds (distance) C4'-P energy: -18.638
bonds (distance) P-C4' energy: -27.357
flat angles C4'-P-C4' energy: -30.729
flat angles P-C4'-P energy: -25.572
tors. eta vs tors. theta energy: -45.010
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: 3
=====================================
Write number: 368
Temperature: 1.050000
Total energy: -538.305194 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.305194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.704487 (E_RNA)
where:
Base-Base interactions energy: -381.556
where: short stacking energy: -154.405
Base-Backbone interact. energy: -0.027
local terms energy: -157.121987
where:
bonds (distance) C4'-P energy: -26.121
bonds (distance) P-C4' energy: -29.318
flat angles C4'-P-C4' energy: -33.701
flat angles P-C4'-P energy: -20.540
tors. eta vs tors. theta energy: -47.442
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: 5
=====================================
Write number: 368
Temperature: 1.100000
Total energy: -550.930631 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.930631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.944808 (E_RNA)
where:
Base-Base interactions energy: -387.943
where: short stacking energy: -149.928
Base-Backbone interact. energy: -0.172
local terms energy: -162.829919
where:
bonds (distance) C4'-P energy: -29.344
bonds (distance) P-C4' energy: -29.874
flat angles C4'-P-C4' energy: -32.655
flat angles P-C4'-P energy: -24.071
tors. eta vs tors. theta energy: -46.887
Dist. restrs. and SS energy: 0.014 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 368
Temperature: 1.150000
Total energy: -506.591425 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.591425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.942277 (E_RNA)
where:
Base-Base interactions energy: -374.242
where: short stacking energy: -147.034
Base-Backbone interact. energy: -0.059
local terms energy: -133.441848
where:
bonds (distance) C4'-P energy: -12.035
bonds (distance) P-C4' energy: -24.654
flat angles C4'-P-C4' energy: -34.863
flat angles P-C4'-P energy: -16.090
tors. eta vs tors. theta energy: -45.800
Dist. restrs. and SS energy: 0.351 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.800 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 368
Temperature: 1.200000
Total energy: -511.636521 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.636521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.177455 (E_RNA)
where:
Base-Base interactions energy: -375.715
where: short stacking energy: -147.618
Base-Backbone interact. energy: -0.188
local terms energy: -136.273985
where:
bonds (distance) C4'-P energy: -19.458
bonds (distance) P-C4' energy: -24.168
flat angles C4'-P-C4' energy: -29.220
flat angles P-C4'-P energy: -19.094
tors. eta vs tors. theta energy: -44.335
Dist. restrs. and SS energy: 0.541 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 368
Temperature: 1.250000
Total energy: -496.941083 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -496.941083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -497.245487 (E_RNA)
where:
Base-Base interactions energy: -364.896
where: short stacking energy: -143.220
Base-Backbone interact. energy: 0.566
local terms energy: -132.915909
where:
bonds (distance) C4'-P energy: -17.684
bonds (distance) P-C4' energy: -22.111
flat angles C4'-P-C4' energy: -31.111
flat angles P-C4'-P energy: -22.953
tors. eta vs tors. theta energy: -39.057
Dist. restrs. and SS energy: 0.304 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 368
Temperature: 1.300000
Total energy: -428.340764 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -428.340764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -430.961045 (E_RNA)
where:
Base-Base interactions energy: -307.115
where: short stacking energy: -109.556
Base-Backbone interact. energy: -0.735
local terms energy: -124.738498
where:
bonds (distance) C4'-P energy: -25.654
bonds (distance) P-C4' energy: -26.346
flat angles C4'-P-C4' energy: -26.908
flat angles P-C4'-P energy: -16.275
tors. eta vs tors. theta energy: -29.556
Dist. restrs. and SS energy: 2.620 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.627 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 368
Temperature: 1.350000
Total energy: -436.966471 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -436.966471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -438.135691 (E_RNA)
where:
Base-Base interactions energy: -329.134
where: short stacking energy: -125.449
Base-Backbone interact. energy: 1.663
local terms energy: -110.664772
where:
bonds (distance) C4'-P energy: -21.560
bonds (distance) P-C4' energy: -19.635
flat angles C4'-P-C4' energy: -22.916
flat angles P-C4'-P energy: -13.934
tors. eta vs tors. theta energy: -32.620
Dist. restrs. and SS energy: 1.169 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 369
Temperature: 0.900000
Total energy: -561.221968 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.221968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.299042 (E_RNA)
where:
Base-Base interactions energy: -396.220
where: short stacking energy: -157.044
Base-Backbone interact. energy: -0.001
local terms energy: -165.077928
where:
bonds (distance) C4'-P energy: -25.674
bonds (distance) P-C4' energy: -31.840
flat angles C4'-P-C4' energy: -31.889
flat angles P-C4'-P energy: -25.099
tors. eta vs tors. theta energy: -50.576
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: 2, replica: 4
=====================================
Write number: 369
Temperature: 0.950000
Total energy: -558.118469 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.118469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.453505 (E_RNA)
where:
Base-Base interactions energy: -393.138
where: short stacking energy: -154.601
Base-Backbone interact. energy: -0.293
local terms energy: -165.462268
where:
bonds (distance) C4'-P energy: -30.057
bonds (distance) P-C4' energy: -28.199
flat angles C4'-P-C4' energy: -33.327
flat angles P-C4'-P energy: -26.630
tors. eta vs tors. theta energy: -47.249
Dist. restrs. and SS energy: 0.335 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.440 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 369
Temperature: 1.000000
Total energy: -538.536193 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.536193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.698032 (E_RNA)
where:
Base-Base interactions energy: -390.104
where: short stacking energy: -152.240
Base-Backbone interact. energy: -0.002
local terms energy: -148.592124
where:
bonds (distance) C4'-P energy: -21.489
bonds (distance) P-C4' energy: -25.740
flat angles C4'-P-C4' energy: -32.648
flat angles P-C4'-P energy: -21.425
tors. eta vs tors. theta energy: -47.290
Dist. restrs. and SS energy: 0.162 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 369
Temperature: 1.050000
Total energy: -536.971657 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.971657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.142166 (E_RNA)
where:
Base-Base interactions energy: -394.637
where: short stacking energy: -149.251
Base-Backbone interact. energy: -0.250
local terms energy: -142.254947
where:
bonds (distance) C4'-P energy: -24.416
bonds (distance) P-C4' energy: -20.328
flat angles C4'-P-C4' energy: -31.568
flat angles P-C4'-P energy: -20.087
tors. eta vs tors. theta energy: -45.856
Dist. restrs. and SS energy: 0.171 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 369
Temperature: 1.100000
Total energy: -519.193052 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.193052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.553765 (E_RNA)
where:
Base-Base interactions energy: -377.537
where: short stacking energy: -149.551
Base-Backbone interact. energy: -0.001
local terms energy: -142.015627
where:
bonds (distance) C4'-P energy: -24.533
bonds (distance) P-C4' energy: -21.387
flat angles C4'-P-C4' energy: -28.903
flat angles P-C4'-P energy: -19.406
tors. eta vs tors. theta energy: -47.786
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: 9
=====================================
Write number: 369
Temperature: 1.150000
Total energy: -514.083326 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.083326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.664585 (E_RNA)
where:
Base-Base interactions energy: -371.882
where: short stacking energy: -138.150
Base-Backbone interact. energy: -0.007
local terms energy: -142.775347
where:
bonds (distance) C4'-P energy: -20.278
bonds (distance) P-C4' energy: -27.049
flat angles C4'-P-C4' energy: -30.915
flat angles P-C4'-P energy: -18.883
tors. eta vs tors. theta energy: -45.651
Dist. restrs. and SS energy: 0.581 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 369
Temperature: 1.200000
Total energy: -506.793751 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.793751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.455438 (E_RNA)
where:
Base-Base interactions energy: -365.312
where: short stacking energy: -142.599
Base-Backbone interact. energy: -0.007
local terms energy: -142.136509
where:
bonds (distance) C4'-P energy: -25.110
bonds (distance) P-C4' energy: -28.492
flat angles C4'-P-C4' energy: -25.362
flat angles P-C4'-P energy: -18.492
tors. eta vs tors. theta energy: -44.680
Dist. restrs. and SS energy: 0.662 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 369
Temperature: 1.250000
Total energy: -507.783060 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.783060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.832489 (E_RNA)
where:
Base-Base interactions energy: -371.998
where: short stacking energy: -144.888
Base-Backbone interact. energy: -0.473
local terms energy: -135.361628
where:
bonds (distance) C4'-P energy: -19.166
bonds (distance) P-C4' energy: -20.510
flat angles C4'-P-C4' energy: -28.166
flat angles P-C4'-P energy: -21.622
tors. eta vs tors. theta energy: -45.898
Dist. restrs. and SS energy: 0.049 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 369
Temperature: 1.300000
Total energy: -433.806443 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -433.806443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -436.117612 (E_RNA)
where:
Base-Base interactions energy: -304.490
where: short stacking energy: -120.281
Base-Backbone interact. energy: -0.265
local terms energy: -131.362807
where:
bonds (distance) C4'-P energy: -20.328
bonds (distance) P-C4' energy: -25.276
flat angles C4'-P-C4' energy: -26.699
flat angles P-C4'-P energy: -22.679
tors. eta vs tors. theta energy: -36.381
Dist. restrs. and SS energy: 2.311 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 369
Temperature: 1.350000
Total energy: -440.465270 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -440.465270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -441.450146 (E_RNA)
where:
Base-Base interactions energy: -330.555
where: short stacking energy: -121.826
Base-Backbone interact. energy: -0.882
local terms energy: -110.013639
where:
bonds (distance) C4'-P energy: -14.666
bonds (distance) P-C4' energy: -25.622
flat angles C4'-P-C4' energy: -27.414
flat angles P-C4'-P energy: -9.585
tors. eta vs tors. theta energy: -32.727
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: 6
=====================================
Write number: 370
Temperature: 0.900000
Total energy: -563.965293 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.965293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -564.226440 (E_RNA)
where:
Base-Base interactions energy: -400.814
where: short stacking energy: -158.102
Base-Backbone interact. energy: -0.406
local terms energy: -163.005973
where:
bonds (distance) C4'-P energy: -24.866
bonds (distance) P-C4' energy: -32.686
flat angles C4'-P-C4' energy: -32.398
flat angles P-C4'-P energy: -26.236
tors. eta vs tors. theta energy: -46.821
Dist. restrs. and SS energy: 0.261 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 370
Temperature: 0.950000
Total energy: -555.507941 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.507941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.926631 (E_RNA)
where:
Base-Base interactions energy: -394.701
where: short stacking energy: -161.364
Base-Backbone interact. energy: -0.007
local terms energy: -161.786112
where:
bonds (distance) C4'-P energy: -31.922
bonds (distance) P-C4' energy: -26.093
flat angles C4'-P-C4' energy: -32.254
flat angles P-C4'-P energy: -20.899
tors. eta vs tors. theta energy: -50.618
Dist. restrs. and SS energy: 0.419 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.567 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 370
Temperature: 1.000000
Total energy: -541.187140 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.187140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.304464 (E_RNA)
where:
Base-Base interactions energy: -392.859
where: short stacking energy: -157.639
Base-Backbone interact. energy: -0.160
local terms energy: -149.679430
where:
bonds (distance) C4'-P energy: -16.150
bonds (distance) P-C4' energy: -27.683
flat angles C4'-P-C4' energy: -34.021
flat angles P-C4'-P energy: -25.493
tors. eta vs tors. theta energy: -46.332
Dist. restrs. and SS energy: 0.117 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.395 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 370
Temperature: 1.050000
Total energy: -539.294303 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.294303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.352973 (E_RNA)
where:
Base-Base interactions energy: -381.116
where: short stacking energy: -151.511
Base-Backbone interact. energy: -0.041
local terms energy: -158.261597
where:
bonds (distance) C4'-P energy: -28.763
bonds (distance) P-C4' energy: -26.489
flat angles C4'-P-C4' energy: -31.219
flat angles P-C4'-P energy: -22.164
tors. eta vs tors. theta energy: -49.627
Dist. restrs. and SS energy: 0.059 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.066 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 370
Temperature: 1.100000
Total energy: -531.969883 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.969883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.009611 (E_RNA)
where:
Base-Base interactions energy: -373.693
where: short stacking energy: -140.809
Base-Backbone interact. energy: -0.005
local terms energy: -158.311628
where:
bonds (distance) C4'-P energy: -31.091
bonds (distance) P-C4' energy: -25.303
flat angles C4'-P-C4' energy: -30.273
flat angles P-C4'-P energy: -24.175
tors. eta vs tors. theta energy: -47.470
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: 6, replica: 3
=====================================
Write number: 370
Temperature: 1.150000
Total energy: -521.154008 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.154008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.421738 (E_RNA)
where:
Base-Base interactions energy: -386.959
where: short stacking energy: -146.171
Base-Backbone interact. energy: -0.683
local terms energy: -133.779667
where:
bonds (distance) C4'-P energy: -24.409
bonds (distance) P-C4' energy: -17.326
flat angles C4'-P-C4' energy: -30.299
flat angles P-C4'-P energy: -16.769
tors. eta vs tors. theta energy: -44.976
Dist. restrs. and SS energy: 0.268 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 370
Temperature: 1.200000
Total energy: -515.330009 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.330009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.719876 (E_RNA)
where:
Base-Base interactions energy: -358.739
where: short stacking energy: -140.888
Base-Backbone interact. energy: 0.388
local terms energy: -157.369026
where:
bonds (distance) C4'-P energy: -21.864
bonds (distance) P-C4' energy: -32.427
flat angles C4'-P-C4' energy: -33.108
flat angles P-C4'-P energy: -22.721
tors. eta vs tors. theta energy: -47.250
Dist. restrs. and SS energy: 0.390 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 370
Temperature: 1.250000
Total energy: -503.738804 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.738804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.055484 (E_RNA)
where:
Base-Base interactions energy: -366.587
where: short stacking energy: -142.826
Base-Backbone interact. energy: 0.498
local terms energy: -137.966718
where:
bonds (distance) C4'-P energy: -24.547
bonds (distance) P-C4' energy: -27.062
flat angles C4'-P-C4' energy: -25.582
flat angles P-C4'-P energy: -12.793
tors. eta vs tors. theta energy: -47.983
Dist. restrs. and SS energy: 0.317 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 370
Temperature: 1.300000
Total energy: -469.800852 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -469.800852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -471.878837 (E_RNA)
where:
Base-Base interactions energy: -334.598
where: short stacking energy: -128.176
Base-Backbone interact. energy: -0.660
local terms energy: -136.620752
where:
bonds (distance) C4'-P energy: -13.322
bonds (distance) P-C4' energy: -27.809
flat angles C4'-P-C4' energy: -32.514
flat angles P-C4'-P energy: -24.287
tors. eta vs tors. theta energy: -38.689
Dist. restrs. and SS energy: 2.078 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 370
Temperature: 1.350000
Total energy: -429.066785 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -429.066785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -429.755831 (E_RNA)
where:
Base-Base interactions energy: -315.784
where: short stacking energy: -113.010
Base-Backbone interact. energy: 1.633
local terms energy: -115.605159
where:
bonds (distance) C4'-P energy: -20.433
bonds (distance) P-C4' energy: -29.206
flat angles C4'-P-C4' energy: -20.161
flat angles P-C4'-P energy: -18.521
tors. eta vs tors. theta energy: -27.285
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: 6
=====================================
Write number: 371
Temperature: 0.900000
Total energy: -567.426791 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -567.426791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -567.631236 (E_RNA)
where:
Base-Base interactions energy: -400.978
where: short stacking energy: -161.490
Base-Backbone interact. energy: -0.006
local terms energy: -166.647193
where:
bonds (distance) C4'-P energy: -24.395
bonds (distance) P-C4' energy: -31.060
flat angles C4'-P-C4' energy: -32.030
flat angles P-C4'-P energy: -28.981
tors. eta vs tors. theta energy: -50.181
Dist. restrs. and SS energy: 0.204 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 371
Temperature: 0.950000
Total energy: -550.081157 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.081157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.206240 (E_RNA)
where:
Base-Base interactions energy: -394.932
where: short stacking energy: -158.371
Base-Backbone interact. energy: -0.034
local terms energy: -155.991097
where:
bonds (distance) C4'-P energy: -24.040
bonds (distance) P-C4' energy: -27.607
flat angles C4'-P-C4' energy: -30.306
flat angles P-C4'-P energy: -22.148
tors. eta vs tors. theta energy: -51.890
Dist. restrs. and SS energy: 0.125 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.751 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 371
Temperature: 1.000000
Total energy: -545.427301 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.427301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.580318 (E_RNA)
where:
Base-Base interactions energy: -381.776
where: short stacking energy: -151.597
Base-Backbone interact. energy: -0.013
local terms energy: -163.790476
where:
bonds (distance) C4'-P energy: -26.052
bonds (distance) P-C4' energy: -30.041
flat angles C4'-P-C4' energy: -32.022
flat angles P-C4'-P energy: -26.366
tors. eta vs tors. theta energy: -49.309
Dist. restrs. and SS energy: 0.153 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 371
Temperature: 1.050000
Total energy: -551.593117 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.593117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.717068 (E_RNA)
where:
Base-Base interactions energy: -389.802
where: short stacking energy: -153.170
Base-Backbone interact. energy: -0.239
local terms energy: -164.490992
where:
bonds (distance) C4'-P energy: -29.972
bonds (distance) P-C4' energy: -30.376
flat angles C4'-P-C4' energy: -32.984
flat angles P-C4'-P energy: -24.021
tors. eta vs tors. theta energy: -47.137
Dist. restrs. and SS energy: 0.124 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.815 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 371
Temperature: 1.100000
Total energy: -534.805235 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.805235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.995935 (E_RNA)
where:
Base-Base interactions energy: -377.874
where: short stacking energy: -151.683
Base-Backbone interact. energy: -0.000
local terms energy: -157.121548
where:
bonds (distance) C4'-P energy: -27.869
bonds (distance) P-C4' energy: -30.322
flat angles C4'-P-C4' energy: -32.439
flat angles P-C4'-P energy: -21.509
tors. eta vs tors. theta energy: -44.982
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: 1
=====================================
Write number: 371
Temperature: 1.150000
Total energy: -539.047516 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.047516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.476712 (E_RNA)
where:
Base-Base interactions energy: -379.893
where: short stacking energy: -147.614
Base-Backbone interact. energy: -0.038
local terms energy: -159.672646
where:
bonds (distance) C4'-P energy: -29.741
bonds (distance) P-C4' energy: -27.508
flat angles C4'-P-C4' energy: -30.063
flat angles P-C4'-P energy: -22.397
tors. eta vs tors. theta energy: -49.964
Dist. restrs. and SS energy: 0.429 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.128 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 371
Temperature: 1.200000
Total energy: -506.737790 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.737790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.647506 (E_RNA)
where:
Base-Base interactions energy: -363.699
where: short stacking energy: -140.966
Base-Backbone interact. energy: -0.011
local terms energy: -143.937826
where:
bonds (distance) C4'-P energy: -24.662
bonds (distance) P-C4' energy: -25.738
flat angles C4'-P-C4' energy: -25.910
flat angles P-C4'-P energy: -23.116
tors. eta vs tors. theta energy: -44.512
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: 8, replica: 2
=====================================
Write number: 371
Temperature: 1.250000
Total energy: -505.777404 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.777404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.111797 (E_RNA)
where:
Base-Base interactions energy: -368.624
where: short stacking energy: -140.498
Base-Backbone interact. energy: -0.173
local terms energy: -137.314469
where:
bonds (distance) C4'-P energy: -22.631
bonds (distance) P-C4' energy: -22.281
flat angles C4'-P-C4' energy: -27.660
flat angles P-C4'-P energy: -22.266
tors. eta vs tors. theta energy: -42.476
Dist. restrs. and SS energy: 0.334 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 371
Temperature: 1.300000
Total energy: -432.482819 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -432.482819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -434.307738 (E_RNA)
where:
Base-Base interactions energy: -312.830
where: short stacking energy: -110.116
Base-Backbone interact. energy: -0.195
local terms energy: -121.282626
where:
bonds (distance) C4'-P energy: -19.491
bonds (distance) P-C4' energy: -28.389
flat angles C4'-P-C4' energy: -26.946
flat angles P-C4'-P energy: -15.594
tors. eta vs tors. theta energy: -30.864
Dist. restrs. and SS energy: 1.825 (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: 10
=====================================
Write number: 371
Temperature: 1.350000
Total energy: -428.609585 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -428.609585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -432.700522 (E_RNA)
where:
Base-Base interactions energy: -307.391
where: short stacking energy: -111.683
Base-Backbone interact. energy: -1.401
local terms energy: -123.908570
where:
bonds (distance) C4'-P energy: -17.075
bonds (distance) P-C4' energy: -22.017
flat angles C4'-P-C4' energy: -30.318
flat angles P-C4'-P energy: -22.928
tors. eta vs tors. theta energy: -31.570
Dist. restrs. and SS energy: 4.091 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 372
Temperature: 0.900000
Total energy: -561.368705 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.368705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.655500 (E_RNA)
where:
Base-Base interactions energy: -402.302
where: short stacking energy: -160.665
Base-Backbone interact. energy: -0.235
local terms energy: -159.212893
where:
bonds (distance) C4'-P energy: -25.742
bonds (distance) P-C4' energy: -28.079
flat angles C4'-P-C4' energy: -30.187
flat angles P-C4'-P energy: -25.446
tors. eta vs tors. theta energy: -49.758
Dist. restrs. and SS energy: 0.287 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.095 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 372
Temperature: 0.950000
Total energy: -558.876260 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.876260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.179461 (E_RNA)
where:
Base-Base interactions energy: -398.513
where: short stacking energy: -160.749
Base-Backbone interact. energy: -0.242
local terms energy: -160.424536
where:
bonds (distance) C4'-P energy: -27.099
bonds (distance) P-C4' energy: -28.332
flat angles C4'-P-C4' energy: -31.347
flat angles P-C4'-P energy: -25.701
tors. eta vs tors. theta energy: -47.946
Dist. restrs. and SS energy: 0.303 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 372
Temperature: 1.000000
Total energy: -543.609402 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.609402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.731479 (E_RNA)
where:
Base-Base interactions energy: -385.179
where: short stacking energy: -149.906
Base-Backbone interact. energy: -0.016
local terms energy: -158.537097
where:
bonds (distance) C4'-P energy: -23.698
bonds (distance) P-C4' energy: -27.570
flat angles C4'-P-C4' energy: -33.829
flat angles P-C4'-P energy: -25.597
tors. eta vs tors. theta energy: -47.843
Dist. restrs. and SS energy: 0.122 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 372
Temperature: 1.050000
Total energy: -548.484724 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.484724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.887408 (E_RNA)
where:
Base-Base interactions energy: -392.013
where: short stacking energy: -157.436
Base-Backbone interact. energy: -0.079
local terms energy: -156.794677
where:
bonds (distance) C4'-P energy: -26.832
bonds (distance) P-C4' energy: -32.634
flat angles C4'-P-C4' energy: -30.405
flat angles P-C4'-P energy: -20.088
tors. eta vs tors. theta energy: -46.836
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: 9
=====================================
Write number: 372
Temperature: 1.100000
Total energy: -524.124988 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.124988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.265497 (E_RNA)
where:
Base-Base interactions energy: -382.476
where: short stacking energy: -146.926
Base-Backbone interact. energy: -0.001
local terms energy: -141.788847
where:
bonds (distance) C4'-P energy: -18.346
bonds (distance) P-C4' energy: -21.107
flat angles C4'-P-C4' energy: -33.802
flat angles P-C4'-P energy: -22.197
tors. eta vs tors. theta energy: -46.338
Dist. restrs. and SS energy: 0.141 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 372
Temperature: 1.150000
Total energy: -529.612043 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.612043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.709251 (E_RNA)
where:
Base-Base interactions energy: -383.112
where: short stacking energy: -149.556
Base-Backbone interact. energy: -0.041
local terms energy: -146.555856
where:
bonds (distance) C4'-P energy: -24.933
bonds (distance) P-C4' energy: -22.284
flat angles C4'-P-C4' energy: -32.838
flat angles P-C4'-P energy: -20.563
tors. eta vs tors. theta energy: -45.938
Dist. restrs. and SS energy: 0.097 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 372
Temperature: 1.200000
Total energy: -511.168242 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.168242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.247289 (E_RNA)
where:
Base-Base interactions energy: -363.511
where: short stacking energy: -132.891
Base-Backbone interact. energy: -0.003
local terms energy: -147.733330
where:
bonds (distance) C4'-P energy: -24.102
bonds (distance) P-C4' energy: -24.410
flat angles C4'-P-C4' energy: -31.999
flat angles P-C4'-P energy: -21.565
tors. eta vs tors. theta energy: -45.658
Dist. restrs. and SS energy: 0.079 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 372
Temperature: 1.250000
Total energy: -502.250544 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.250544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.355297 (E_RNA)
where:
Base-Base interactions energy: -358.864
where: short stacking energy: -141.452
Base-Backbone interact. energy: -0.396
local terms energy: -144.913318
where:
bonds (distance) C4'-P energy: -25.068
bonds (distance) P-C4' energy: -23.125
flat angles C4'-P-C4' energy: -29.415
flat angles P-C4'-P energy: -21.801
tors. eta vs tors. theta energy: -45.505
Dist. restrs. and SS energy: 1.105 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.818 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 372
Temperature: 1.300000
Total energy: -436.078247 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -436.078247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -438.004403 (E_RNA)
where:
Base-Base interactions energy: -324.175
where: short stacking energy: -117.029
Base-Backbone interact. energy: -0.447
local terms energy: -113.382479
where:
bonds (distance) C4'-P energy: -14.884
bonds (distance) P-C4' energy: -20.791
flat angles C4'-P-C4' energy: -26.731
flat angles P-C4'-P energy: -18.115
tors. eta vs tors. theta energy: -32.861
Dist. restrs. and SS energy: 1.926 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 372
Temperature: 1.350000
Total energy: -422.974392 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -422.974392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -423.946791 (E_RNA)
where:
Base-Base interactions energy: -315.837
where: short stacking energy: -116.113
Base-Backbone interact. energy: -0.322
local terms energy: -107.787156
where:
bonds (distance) C4'-P energy: -15.293
bonds (distance) P-C4' energy: -18.495
flat angles C4'-P-C4' energy: -24.396
flat angles P-C4'-P energy: -18.771
tors. eta vs tors. theta energy: -30.833
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: 4
=====================================
Write number: 373
Temperature: 0.900000
Total energy: -566.633697 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -566.633697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -567.082539 (E_RNA)
where:
Base-Base interactions energy: -401.525
where: short stacking energy: -157.425
Base-Backbone interact. energy: -0.200
local terms energy: -165.454215
where:
bonds (distance) C4'-P energy: -31.513
bonds (distance) P-C4' energy: -30.223
flat angles C4'-P-C4' energy: -35.285
flat angles P-C4'-P energy: -20.401
tors. eta vs tors. theta energy: -48.033
Dist. restrs. and SS energy: 0.449 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.097 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 373
Temperature: 0.950000
Total energy: -550.852658 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.852658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.082212 (E_RNA)
where:
Base-Base interactions energy: -382.992
where: short stacking energy: -150.849
Base-Backbone interact. energy: -0.578
local terms energy: -167.511485
where:
bonds (distance) C4'-P energy: -32.411
bonds (distance) P-C4' energy: -31.008
flat angles C4'-P-C4' energy: -33.332
flat angles P-C4'-P energy: -20.966
tors. eta vs tors. theta energy: -49.795
Dist. restrs. and SS energy: 0.230 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 373
Temperature: 1.000000
Total energy: -544.926656 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.926656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.015362 (E_RNA)
where:
Base-Base interactions energy: -387.471
where: short stacking energy: -151.344
Base-Backbone interact. energy: -0.002
local terms energy: -158.690332
where:
bonds (distance) C4'-P energy: -29.344
bonds (distance) P-C4' energy: -27.624
flat angles C4'-P-C4' energy: -31.643
flat angles P-C4'-P energy: -24.260
tors. eta vs tors. theta energy: -45.819
Dist. restrs. and SS energy: 0.089 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.148 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 373
Temperature: 1.050000
Total energy: -536.919043 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.919043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.995888 (E_RNA)
where:
Base-Base interactions energy: -391.140
where: short stacking energy: -151.168
Base-Backbone interact. energy: -0.002
local terms energy: -145.854083
where:
bonds (distance) C4'-P energy: -22.446
bonds (distance) P-C4' energy: -23.497
flat angles C4'-P-C4' energy: -32.712
flat angles P-C4'-P energy: -22.373
tors. eta vs tors. theta energy: -44.825
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: 9
=====================================
Write number: 373
Temperature: 1.100000
Total energy: -526.796620 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.796620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.251545 (E_RNA)
where:
Base-Base interactions energy: -376.573
where: short stacking energy: -145.661
Base-Backbone interact. energy: -0.002
local terms energy: -151.219663
where:
bonds (distance) C4'-P energy: -27.903
bonds (distance) P-C4' energy: -24.949
flat angles C4'-P-C4' energy: -31.744
flat angles P-C4'-P energy: -21.131
tors. eta vs tors. theta energy: -45.492
Dist. restrs. and SS energy: 0.455 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.544 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 373
Temperature: 1.150000
Total energy: -530.296427 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.296427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.471344 (E_RNA)
where:
Base-Base interactions energy: -382.185
where: short stacking energy: -149.174
Base-Backbone interact. energy: -0.006
local terms energy: -148.527483
where:
bonds (distance) C4'-P energy: -29.079
bonds (distance) P-C4' energy: -25.036
flat angles C4'-P-C4' energy: -30.302
flat angles P-C4'-P energy: -20.337
tors. eta vs tors. theta energy: -43.773
Dist. restrs. and SS energy: 0.175 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.246 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 373
Temperature: 1.200000
Total energy: -517.370328 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.370328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.601736 (E_RNA)
where:
Base-Base interactions energy: -374.106
where: short stacking energy: -147.657
Base-Backbone interact. energy: 0.352
local terms energy: -143.847983
where:
bonds (distance) C4'-P energy: -23.592
bonds (distance) P-C4' energy: -25.548
flat angles C4'-P-C4' energy: -29.409
flat angles P-C4'-P energy: -20.955
tors. eta vs tors. theta energy: -44.343
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: 8, replica: 2
=====================================
Write number: 373
Temperature: 1.250000
Total energy: -501.160839 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.160839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.472413 (E_RNA)
where:
Base-Base interactions energy: -364.746
where: short stacking energy: -140.677
Base-Backbone interact. energy: -0.188
local terms energy: -137.919417
where:
bonds (distance) C4'-P energy: -20.316
bonds (distance) P-C4' energy: -21.650
flat angles C4'-P-C4' energy: -29.234
flat angles P-C4'-P energy: -20.756
tors. eta vs tors. theta energy: -45.964
Dist. restrs. and SS energy: 0.312 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.381 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 373
Temperature: 1.300000
Total energy: -442.922687 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -442.922687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -448.682161 (E_RNA)
where:
Base-Base interactions energy: -318.222
where: short stacking energy: -116.107
Base-Backbone interact. energy: -1.294
local terms energy: -129.406256
where:
bonds (distance) C4'-P energy: -20.529
bonds (distance) P-C4' energy: -31.144
flat angles C4'-P-C4' energy: -27.151
flat angles P-C4'-P energy: -15.720
tors. eta vs tors. theta energy: -34.863
Dist. restrs. and SS energy: 5.759 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.240 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 373
Temperature: 1.350000
Total energy: -411.457588 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -411.457588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -419.478655 (E_RNA)
where:
Base-Base interactions energy: -297.168
where: short stacking energy: -108.694
Base-Backbone interact. energy: -0.498
local terms energy: -122.246701
where:
bonds (distance) C4'-P energy: -19.317
bonds (distance) P-C4' energy: -29.342
flat angles C4'-P-C4' energy: -27.668
flat angles P-C4'-P energy: -18.673
tors. eta vs tors. theta energy: -27.247
Dist. restrs. and SS energy: 8.021 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.434 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 374
Temperature: 0.900000
Total energy: -556.531894 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.531894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.686699 (E_RNA)
where:
Base-Base interactions energy: -394.284
where: short stacking energy: -154.574
Base-Backbone interact. energy: -0.008
local terms energy: -162.394245
where:
bonds (distance) C4'-P energy: -27.411
bonds (distance) P-C4' energy: -32.020
flat angles C4'-P-C4' energy: -30.576
flat angles P-C4'-P energy: -25.288
tors. eta vs tors. theta energy: -47.100
Dist. restrs. and SS energy: 0.155 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 374
Temperature: 0.950000
Total energy: -547.788087 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.788087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.975729 (E_RNA)
where:
Base-Base interactions energy: -392.472
where: short stacking energy: -156.982
Base-Backbone interact. energy: -0.085
local terms energy: -155.418673
where:
bonds (distance) C4'-P energy: -21.550
bonds (distance) P-C4' energy: -30.446
flat angles C4'-P-C4' energy: -30.574
flat angles P-C4'-P energy: -24.240
tors. eta vs tors. theta energy: -48.610
Dist. restrs. and SS energy: 0.188 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 374
Temperature: 1.000000
Total energy: -555.313087 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.313087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.475514 (E_RNA)
where:
Base-Base interactions energy: -395.828
where: short stacking energy: -159.269
Base-Backbone interact. energy: -0.021
local terms energy: -159.626230
where:
bonds (distance) C4'-P energy: -25.544
bonds (distance) P-C4' energy: -22.350
flat angles C4'-P-C4' energy: -35.310
flat angles P-C4'-P energy: -24.947
tors. eta vs tors. theta energy: -51.475
Dist. restrs. and SS energy: 0.162 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 374
Temperature: 1.050000
Total energy: -531.989827 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.989827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.216816 (E_RNA)
where:
Base-Base interactions energy: -383.380
where: short stacking energy: -153.874
Base-Backbone interact. energy: -0.006
local terms energy: -148.830934
where:
bonds (distance) C4'-P energy: -31.425
bonds (distance) P-C4' energy: -21.171
flat angles C4'-P-C4' energy: -31.997
flat angles P-C4'-P energy: -19.213
tors. eta vs tors. theta energy: -45.024
Dist. restrs. and SS energy: 0.227 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 374
Temperature: 1.100000
Total energy: -537.250493 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.250493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.318141 (E_RNA)
where:
Base-Base interactions energy: -383.822
where: short stacking energy: -148.594
Base-Backbone interact. energy: -0.009
local terms energy: -153.795860
where:
bonds (distance) C4'-P energy: -23.670
bonds (distance) P-C4' energy: -26.226
flat angles C4'-P-C4' energy: -34.462
flat angles P-C4'-P energy: -20.744
tors. eta vs tors. theta energy: -48.693
Dist. restrs. and SS energy: 0.068 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.309 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 374
Temperature: 1.150000
Total energy: -534.853456 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.853456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.011843 (E_RNA)
where:
Base-Base interactions energy: -377.015
where: short stacking energy: -147.777
Base-Backbone interact. energy: -0.413
local terms energy: -157.583846
where:
bonds (distance) C4'-P energy: -28.044
bonds (distance) P-C4' energy: -30.657
flat angles C4'-P-C4' energy: -31.597
flat angles P-C4'-P energy: -23.475
tors. eta vs tors. theta energy: -43.810
Dist. restrs. and SS energy: 0.158 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 374
Temperature: 1.200000
Total energy: -518.710955 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.710955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.491844 (E_RNA)
where:
Base-Base interactions energy: -374.757
where: short stacking energy: -154.472
Base-Backbone interact. energy: -0.091
local terms energy: -144.643983
where:
bonds (distance) C4'-P energy: -26.488
bonds (distance) P-C4' energy: -23.643
flat angles C4'-P-C4' energy: -29.684
flat angles P-C4'-P energy: -20.640
tors. eta vs tors. theta energy: -44.190
Dist. restrs. and SS energy: 0.781 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 374
Temperature: 1.250000
Total energy: -504.626004 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.626004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.323305 (E_RNA)
where:
Base-Base interactions energy: -365.394
where: short stacking energy: -142.554
Base-Backbone interact. energy: -0.003
local terms energy: -139.927142
where:
bonds (distance) C4'-P energy: -17.489
bonds (distance) P-C4' energy: -29.360
flat angles C4'-P-C4' energy: -30.913
flat angles P-C4'-P energy: -18.208
tors. eta vs tors. theta energy: -43.957
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: 10
=====================================
Write number: 374
Temperature: 1.300000
Total energy: -417.061562 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -417.061562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -419.455586 (E_RNA)
where:
Base-Base interactions energy: -309.402
where: short stacking energy: -109.007
Base-Backbone interact. energy: 3.107
local terms energy: -113.160662
where:
bonds (distance) C4'-P energy: -23.041
bonds (distance) P-C4' energy: -19.572
flat angles C4'-P-C4' energy: -21.531
flat angles P-C4'-P energy: -17.928
tors. eta vs tors. theta energy: -31.089
Dist. restrs. and SS energy: 2.394 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 374
Temperature: 1.350000
Total energy: -431.357374 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -431.357374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -432.499521 (E_RNA)
where:
Base-Base interactions energy: -320.473
where: short stacking energy: -110.718
Base-Backbone interact. energy: 2.702
local terms energy: -114.728832
where:
bonds (distance) C4'-P energy: -20.199
bonds (distance) P-C4' energy: -21.026
flat angles C4'-P-C4' energy: -23.341
flat angles P-C4'-P energy: -18.429
tors. eta vs tors. theta energy: -31.734
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: 5
=====================================
Write number: 375
Temperature: 0.900000
Total energy: -553.396665 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.396665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.574491 (E_RNA)
where:
Base-Base interactions energy: -392.536
where: short stacking energy: -155.842
Base-Backbone interact. energy: -0.119
local terms energy: -162.125847
where:
bonds (distance) C4'-P energy: -31.620
bonds (distance) P-C4' energy: -29.071
flat angles C4'-P-C4' energy: -31.782
flat angles P-C4'-P energy: -21.804
tors. eta vs tors. theta energy: -47.849
Dist. restrs. and SS energy: 0.178 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.207 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 375
Temperature: 0.950000
Total energy: -554.104803 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.104803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.292660 (E_RNA)
where:
Base-Base interactions energy: -397.084
where: short stacking energy: -152.796
Base-Backbone interact. energy: 0.143
local terms energy: -157.823424
where:
bonds (distance) C4'-P energy: -32.871
bonds (distance) P-C4' energy: -23.177
flat angles C4'-P-C4' energy: -32.767
flat angles P-C4'-P energy: -21.230
tors. eta vs tors. theta energy: -47.778
Dist. restrs. and SS energy: 0.188 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.471 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 375
Temperature: 1.000000
Total energy: -545.894640 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.894640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.172599 (E_RNA)
where:
Base-Base interactions energy: -399.948
where: short stacking energy: -158.978
Base-Backbone interact. energy: -0.001
local terms energy: -146.320101
where:
bonds (distance) C4'-P energy: -21.041
bonds (distance) P-C4' energy: -21.877
flat angles C4'-P-C4' energy: -30.819
flat angles P-C4'-P energy: -25.076
tors. eta vs tors. theta energy: -47.508
Dist. restrs. and SS energy: 0.278 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.097 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 375
Temperature: 1.050000
Total energy: -539.188126 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.188126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.623068 (E_RNA)
where:
Base-Base interactions energy: -383.597
where: short stacking energy: -147.174
Base-Backbone interact. energy: -0.252
local terms energy: -156.305112
where:
bonds (distance) C4'-P energy: -31.107
bonds (distance) P-C4' energy: -26.965
flat angles C4'-P-C4' energy: -31.845
flat angles P-C4'-P energy: -22.778
tors. eta vs tors. theta energy: -43.611
Dist. restrs. and SS energy: 0.435 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.531 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 375
Temperature: 1.100000
Total energy: -516.352096 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.352096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.935370 (E_RNA)
where:
Base-Base interactions energy: -369.756
where: short stacking energy: -146.777
Base-Backbone interact. energy: -0.004
local terms energy: -147.176272
where:
bonds (distance) C4'-P energy: -27.822
bonds (distance) P-C4' energy: -26.717
flat angles C4'-P-C4' energy: -29.982
flat angles P-C4'-P energy: -19.337
tors. eta vs tors. theta energy: -43.318
Dist. restrs. and SS energy: 0.583 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 375
Temperature: 1.150000
Total energy: -513.821669 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.821669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.088555 (E_RNA)
where:
Base-Base interactions energy: -366.731
where: short stacking energy: -146.936
Base-Backbone interact. energy: -0.041
local terms energy: -147.316404
where:
bonds (distance) C4'-P energy: -27.067
bonds (distance) P-C4' energy: -28.830
flat angles C4'-P-C4' energy: -30.863
flat angles P-C4'-P energy: -17.473
tors. eta vs tors. theta energy: -43.084
Dist. restrs. and SS energy: 0.267 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 375
Temperature: 1.200000
Total energy: -511.413641 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.413641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.082236 (E_RNA)
where:
Base-Base interactions energy: -367.341
where: short stacking energy: -140.949
Base-Backbone interact. energy: -0.008
local terms energy: -144.733089
where:
bonds (distance) C4'-P energy: -26.062
bonds (distance) P-C4' energy: -27.997
flat angles C4'-P-C4' energy: -24.775
flat angles P-C4'-P energy: -21.681
tors. eta vs tors. theta energy: -44.217
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: 8, replica: 3
=====================================
Write number: 375
Temperature: 1.250000
Total energy: -509.362894 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.362894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.723667 (E_RNA)
where:
Base-Base interactions energy: -359.428
where: short stacking energy: -141.001
Base-Backbone interact. energy: -0.130
local terms energy: -150.743894
where:
bonds (distance) C4'-P energy: -25.885
bonds (distance) P-C4' energy: -22.159
flat angles C4'-P-C4' energy: -32.531
flat angles P-C4'-P energy: -25.378
tors. eta vs tors. theta energy: -44.791
Dist. restrs. and SS energy: 0.361 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.578 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 375
Temperature: 1.300000
Total energy: -415.873254 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -415.873254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -418.354440 (E_RNA)
where:
Base-Base interactions energy: -314.972
where: short stacking energy: -113.476
Base-Backbone interact. energy: -0.298
local terms energy: -104.048522
where:
bonds (distance) C4'-P energy: -14.284
bonds (distance) P-C4' energy: -22.862
flat angles C4'-P-C4' energy: -24.405
flat angles P-C4'-P energy: -11.928
tors. eta vs tors. theta energy: -30.569
Dist. restrs. and SS energy: 2.481 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.965 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 375
Temperature: 1.350000
Total energy: -415.313482 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -415.313482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -416.369934 (E_RNA)
where:
Base-Base interactions energy: -296.030
where: short stacking energy: -110.996
Base-Backbone interact. energy: -0.261
local terms energy: -121.309458
where:
bonds (distance) C4'-P energy: -23.090
bonds (distance) P-C4' energy: -23.045
flat angles C4'-P-C4' energy: -24.407
flat angles P-C4'-P energy: -21.724
tors. eta vs tors. theta energy: -29.043
Dist. restrs. and SS energy: 1.056 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.231 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 376
Temperature: 0.900000
Total energy: -560.120608 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.120608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.234382 (E_RNA)
where:
Base-Base interactions energy: -399.692
where: short stacking energy: -153.548
Base-Backbone interact. energy: 0.985
local terms energy: -161.526836
where:
bonds (distance) C4'-P energy: -28.726
bonds (distance) P-C4' energy: -30.096
flat angles C4'-P-C4' energy: -27.329
flat angles P-C4'-P energy: -26.985
tors. eta vs tors. theta energy: -48.392
Dist. restrs. and SS energy: 0.114 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 376
Temperature: 0.950000
Total energy: -546.779566 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.779566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.223577 (E_RNA)
where:
Base-Base interactions energy: -386.006
where: short stacking energy: -152.261
Base-Backbone interact. energy: -0.009
local terms energy: -161.207844
where:
bonds (distance) C4'-P energy: -33.347
bonds (distance) P-C4' energy: -27.815
flat angles C4'-P-C4' energy: -32.325
flat angles P-C4'-P energy: -23.700
tors. eta vs tors. theta energy: -44.021
Dist. restrs. and SS energy: 0.444 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 376
Temperature: 1.000000
Total energy: -545.081549 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.081549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.261287 (E_RNA)
where:
Base-Base interactions energy: -386.582
where: short stacking energy: -153.816
Base-Backbone interact. energy: -0.012
local terms energy: -160.068304
where:
bonds (distance) C4'-P energy: -29.423
bonds (distance) P-C4' energy: -24.811
flat angles C4'-P-C4' energy: -30.499
flat angles P-C4'-P energy: -25.975
tors. eta vs tors. theta energy: -49.361
Dist. restrs. and SS energy: 0.180 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.401 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 376
Temperature: 1.050000
Total energy: -540.763218 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.763218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.246363 (E_RNA)
where:
Base-Base interactions energy: -380.231
where: short stacking energy: -152.331
Base-Backbone interact. energy: -0.004
local terms energy: -161.011160
where:
bonds (distance) C4'-P energy: -31.146
bonds (distance) P-C4' energy: -29.315
flat angles C4'-P-C4' energy: -31.048
flat angles P-C4'-P energy: -23.090
tors. eta vs tors. theta energy: -46.412
Dist. restrs. and SS energy: 0.483 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 376
Temperature: 1.100000
Total energy: -519.996616 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.996616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.037481 (E_RNA)
where:
Base-Base interactions energy: -366.566
where: short stacking energy: -146.662
Base-Backbone interact. energy: -0.001
local terms energy: -154.470257
where:
bonds (distance) C4'-P energy: -29.708
bonds (distance) P-C4' energy: -30.648
flat angles C4'-P-C4' energy: -21.758
flat angles P-C4'-P energy: -25.466
tors. eta vs tors. theta energy: -46.890
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: 6, replica: 2
=====================================
Write number: 376
Temperature: 1.150000
Total energy: -507.903766 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.903766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.397685 (E_RNA)
where:
Base-Base interactions energy: -357.203
where: short stacking energy: -141.524
Base-Backbone interact. energy: -0.096
local terms energy: -151.098139
where:
bonds (distance) C4'-P energy: -28.780
bonds (distance) P-C4' energy: -28.815
flat angles C4'-P-C4' energy: -31.303
flat angles P-C4'-P energy: -20.594
tors. eta vs tors. theta energy: -41.606
Dist. restrs. and SS energy: 0.494 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 376
Temperature: 1.200000
Total energy: -520.252723 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.252723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.153108 (E_RNA)
where:
Base-Base interactions energy: -368.749
where: short stacking energy: -143.547
Base-Backbone interact. energy: 0.128
local terms energy: -153.071630
where:
bonds (distance) C4'-P energy: -23.983
bonds (distance) P-C4' energy: -24.771
flat angles C4'-P-C4' energy: -34.072
flat angles P-C4'-P energy: -24.087
tors. eta vs tors. theta energy: -46.159
Dist. restrs. and SS energy: 0.900 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.540 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 376
Temperature: 1.250000
Total energy: -511.171321 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.171321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.475515 (E_RNA)
where:
Base-Base interactions energy: -364.093
where: short stacking energy: -138.029
Base-Backbone interact. energy: -0.006
local terms energy: -147.376388
where:
bonds (distance) C4'-P energy: -24.521
bonds (distance) P-C4' energy: -27.130
flat angles C4'-P-C4' energy: -32.016
flat angles P-C4'-P energy: -20.281
tors. eta vs tors. theta energy: -43.429
Dist. restrs. and SS energy: 0.304 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 376
Temperature: 1.300000
Total energy: -430.912064 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -430.912064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -435.350161 (E_RNA)
where:
Base-Base interactions energy: -319.013
where: short stacking energy: -117.569
Base-Backbone interact. energy: 2.271
local terms energy: -118.769619
where:
bonds (distance) C4'-P energy: -26.107
bonds (distance) P-C4' energy: -25.846
flat angles C4'-P-C4' energy: -23.622
flat angles P-C4'-P energy: -12.060
tors. eta vs tors. theta energy: -31.134
Dist. restrs. and SS energy: 4.438 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.162 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 376
Temperature: 1.350000
Total energy: -400.911727 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -400.911727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -404.801911 (E_RNA)
where:
Base-Base interactions energy: -301.547
where: short stacking energy: -108.159
Base-Backbone interact. energy: 0.404
local terms energy: -104.321911
where:
bonds (distance) C4'-P energy: -18.684
bonds (distance) P-C4' energy: -23.325
flat angles C4'-P-C4' energy: -27.083
flat angles P-C4'-P energy: -10.393
tors. eta vs tors. theta energy: -24.837
Dist. restrs. and SS energy: 3.890 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.663 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 377
Temperature: 0.900000
Total energy: -551.898777 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.898777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.037054 (E_RNA)
where:
Base-Base interactions energy: -398.955
where: short stacking energy: -161.229
Base-Backbone interact. energy: -0.025
local terms energy: -157.813243
where:
bonds (distance) C4'-P energy: -20.277
bonds (distance) P-C4' energy: -30.109
flat angles C4'-P-C4' energy: -30.651
flat angles P-C4'-P energy: -26.820
tors. eta vs tors. theta energy: -49.956
Dist. restrs. and SS energy: 0.138 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 4.756 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 377
Temperature: 0.950000
Total energy: -560.229409 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.229409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.664875 (E_RNA)
where:
Base-Base interactions energy: -393.051
where: short stacking energy: -157.541
Base-Backbone interact. energy: -0.009
local terms energy: -167.605352
where:
bonds (distance) C4'-P energy: -28.705
bonds (distance) P-C4' energy: -32.751
flat angles C4'-P-C4' energy: -31.859
flat angles P-C4'-P energy: -24.688
tors. eta vs tors. theta energy: -49.603
Dist. restrs. and SS energy: 0.435 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 377
Temperature: 1.000000
Total energy: -542.543673 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.543673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.918960 (E_RNA)
where:
Base-Base interactions energy: -393.719
where: short stacking energy: -151.548
Base-Backbone interact. energy: -0.007
local terms energy: -149.193113
where:
bonds (distance) C4'-P energy: -21.039
bonds (distance) P-C4' energy: -25.908
flat angles C4'-P-C4' energy: -32.226
flat angles P-C4'-P energy: -23.649
tors. eta vs tors. theta energy: -46.371
Dist. restrs. and SS energy: 0.375 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 377
Temperature: 1.050000
Total energy: -539.044839 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.044839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.284023 (E_RNA)
where:
Base-Base interactions energy: -383.145
where: short stacking energy: -143.499
Base-Backbone interact. energy: -0.007
local terms energy: -156.634513
where:
bonds (distance) C4'-P energy: -27.815
bonds (distance) P-C4' energy: -26.497
flat angles C4'-P-C4' energy: -34.220
flat angles P-C4'-P energy: -24.533
tors. eta vs tors. theta energy: -43.569
Dist. restrs. and SS energy: 0.239 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.503 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 377
Temperature: 1.100000
Total energy: -518.024821 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.024821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.531727 (E_RNA)
where:
Base-Base interactions energy: -372.507
where: short stacking energy: -143.419
Base-Backbone interact. energy: -0.003
local terms energy: -146.022638
where:
bonds (distance) C4'-P energy: -27.159
bonds (distance) P-C4' energy: -21.487
flat angles C4'-P-C4' energy: -32.590
flat angles P-C4'-P energy: -20.392
tors. eta vs tors. theta energy: -44.394
Dist. restrs. and SS energy: 0.507 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 377
Temperature: 1.150000
Total energy: -516.244084 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.244084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.700600 (E_RNA)
where:
Base-Base interactions energy: -370.474
where: short stacking energy: -143.542
Base-Backbone interact. energy: -0.014
local terms energy: -146.833224
where:
bonds (distance) C4'-P energy: -25.570
bonds (distance) P-C4' energy: -23.210
flat angles C4'-P-C4' energy: -31.574
flat angles P-C4'-P energy: -21.509
tors. eta vs tors. theta energy: -44.971
Dist. restrs. and SS energy: 0.457 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.621 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 377
Temperature: 1.200000
Total energy: -516.289448 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.289448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.692257 (E_RNA)
where:
Base-Base interactions energy: -371.845
where: short stacking energy: -150.388
Base-Backbone interact. energy: -0.103
local terms energy: -145.932127
where:
bonds (distance) C4'-P energy: -24.114
bonds (distance) P-C4' energy: -26.628
flat angles C4'-P-C4' energy: -31.477
flat angles P-C4'-P energy: -18.783
tors. eta vs tors. theta energy: -44.930
Dist. restrs. and SS energy: 0.403 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.189 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 377
Temperature: 1.250000
Total energy: -495.177114 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -495.177114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -495.330357 (E_RNA)
where:
Base-Base interactions energy: -366.722
where: short stacking energy: -141.267
Base-Backbone interact. energy: -0.557
local terms energy: -129.579543
where:
bonds (distance) C4'-P energy: -26.699
bonds (distance) P-C4' energy: -15.418
flat angles C4'-P-C4' energy: -26.940
flat angles P-C4'-P energy: -16.557
tors. eta vs tors. theta energy: -43.966
Dist. restrs. and SS energy: 0.153 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.528 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 377
Temperature: 1.300000
Total energy: -428.714744 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -428.714744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -429.545599 (E_RNA)
where:
Base-Base interactions energy: -315.174
where: short stacking energy: -114.636
Base-Backbone interact. energy: 2.140
local terms energy: -117.122732
where:
bonds (distance) C4'-P energy: -20.311
bonds (distance) P-C4' energy: -26.381
flat angles C4'-P-C4' energy: -24.715
flat angles P-C4'-P energy: -15.324
tors. eta vs tors. theta energy: -30.392
Dist. restrs. and SS energy: 0.831 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.611 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 377
Temperature: 1.350000
Total energy: -435.170886 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -435.170886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -436.992491 (E_RNA)
where:
Base-Base interactions energy: -322.085
where: short stacking energy: -118.265
Base-Backbone interact. energy: -0.999
local terms energy: -113.909120
where:
bonds (distance) C4'-P energy: -22.398
bonds (distance) P-C4' energy: -17.656
flat angles C4'-P-C4' energy: -22.928
flat angles P-C4'-P energy: -14.949
tors. eta vs tors. theta energy: -35.979
Dist. restrs. and SS energy: 1.822 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 378
Temperature: 0.900000
Total energy: -564.423377 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -564.423377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -564.525484 (E_RNA)
where:
Base-Base interactions energy: -399.216
where: short stacking energy: -155.461
Base-Backbone interact. energy: -0.002
local terms energy: -165.306638
where:
bonds (distance) C4'-P energy: -27.811
bonds (distance) P-C4' energy: -29.931
flat angles C4'-P-C4' energy: -33.824
flat angles P-C4'-P energy: -25.780
tors. eta vs tors. theta energy: -47.961
Dist. restrs. and SS energy: 0.102 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 378
Temperature: 0.950000
Total energy: -550.783485 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.783485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.954163 (E_RNA)
where:
Base-Base interactions energy: -388.838
where: short stacking energy: -153.541
Base-Backbone interact. energy: -0.016
local terms energy: -162.100621
where:
bonds (distance) C4'-P energy: -31.826
bonds (distance) P-C4' energy: -27.205
flat angles C4'-P-C4' energy: -28.215
flat angles P-C4'-P energy: -24.757
tors. eta vs tors. theta energy: -50.097
Dist. restrs. and SS energy: 0.171 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 378
Temperature: 1.000000
Total energy: -544.101671 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.101671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.284360 (E_RNA)
where:
Base-Base interactions energy: -390.321
where: short stacking energy: -150.286
Base-Backbone interact. energy: -0.004
local terms energy: -156.311472
where:
bonds (distance) C4'-P energy: -26.193
bonds (distance) P-C4' energy: -29.992
flat angles C4'-P-C4' energy: -29.003
flat angles P-C4'-P energy: -24.599
tors. eta vs tors. theta energy: -46.525
Dist. restrs. and SS energy: 0.183 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.352 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 378
Temperature: 1.050000
Total energy: -537.295256 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.295256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.701449 (E_RNA)
where:
Base-Base interactions energy: -383.200
where: short stacking energy: -148.780
Base-Backbone interact. energy: -0.283
local terms energy: -154.218713
where:
bonds (distance) C4'-P energy: -24.884
bonds (distance) P-C4' energy: -27.253
flat angles C4'-P-C4' energy: -30.043
flat angles P-C4'-P energy: -26.230
tors. eta vs tors. theta energy: -45.808
Dist. restrs. and SS energy: 0.406 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 378
Temperature: 1.100000
Total energy: -525.438975 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.438975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.730080 (E_RNA)
where:
Base-Base interactions energy: -376.806
where: short stacking energy: -144.031
Base-Backbone interact. energy: -0.004
local terms energy: -148.920717
where:
bonds (distance) C4'-P energy: -26.068
bonds (distance) P-C4' energy: -26.224
flat angles C4'-P-C4' energy: -30.410
flat angles P-C4'-P energy: -19.446
tors. eta vs tors. theta energy: -46.773
Dist. restrs. and SS energy: 0.291 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 378
Temperature: 1.150000
Total energy: -520.479734 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.479734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.993283 (E_RNA)
where:
Base-Base interactions energy: -376.770
where: short stacking energy: -144.929
Base-Backbone interact. energy: -0.335
local terms energy: -143.887877
where:
bonds (distance) C4'-P energy: -23.963
bonds (distance) P-C4' energy: -24.339
flat angles C4'-P-C4' energy: -30.433
flat angles P-C4'-P energy: -17.270
tors. eta vs tors. theta energy: -47.882
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: 7, replica: 9
=====================================
Write number: 378
Temperature: 1.200000
Total energy: -500.452874 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.452874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.784476 (E_RNA)
where:
Base-Base interactions energy: -364.521
where: short stacking energy: -142.256
Base-Backbone interact. energy: -0.001
local terms energy: -136.262405
where:
bonds (distance) C4'-P energy: -24.265
bonds (distance) P-C4' energy: -16.931
flat angles C4'-P-C4' energy: -25.907
flat angles P-C4'-P energy: -23.671
tors. eta vs tors. theta energy: -45.488
Dist. restrs. and SS energy: 0.332 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 378
Temperature: 1.250000
Total energy: -493.852118 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -493.852118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -494.404574 (E_RNA)
where:
Base-Base interactions energy: -351.332
where: short stacking energy: -133.779
Base-Backbone interact. energy: -0.045
local terms energy: -143.027213
where:
bonds (distance) C4'-P energy: -21.209
bonds (distance) P-C4' energy: -25.134
flat angles C4'-P-C4' energy: -30.355
flat angles P-C4'-P energy: -19.981
tors. eta vs tors. theta energy: -46.348
Dist. restrs. and SS energy: 0.552 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 378
Temperature: 1.300000
Total energy: -460.194285 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -460.194285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -460.718769 (E_RNA)
where:
Base-Base interactions energy: -335.521
where: short stacking energy: -121.735
Base-Backbone interact. energy: 3.907
local terms energy: -131.111380
where:
bonds (distance) C4'-P energy: -20.695
bonds (distance) P-C4' energy: -27.069
flat angles C4'-P-C4' energy: -29.596
flat angles P-C4'-P energy: -18.739
tors. eta vs tors. theta energy: -35.012
Dist. restrs. and SS energy: 0.524 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.006 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 378
Temperature: 1.350000
Total energy: -420.917281 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -420.917281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -424.281298 (E_RNA)
where:
Base-Base interactions energy: -311.076
where: short stacking energy: -111.505
Base-Backbone interact. energy: 1.637
local terms energy: -114.842523
where:
bonds (distance) C4'-P energy: -22.531
bonds (distance) P-C4' energy: -25.159
flat angles C4'-P-C4' energy: -25.505
flat angles P-C4'-P energy: -15.230
tors. eta vs tors. theta energy: -26.418
Dist. restrs. and SS energy: 3.364 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 379
Temperature: 0.900000
Total energy: -559.031434 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.031434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.241370 (E_RNA)
where:
Base-Base interactions energy: -403.047
where: short stacking energy: -164.213
Base-Backbone interact. energy: -0.004
local terms energy: -156.190716
where:
bonds (distance) C4'-P energy: -29.534
bonds (distance) P-C4' energy: -22.770
flat angles C4'-P-C4' energy: -32.937
flat angles P-C4'-P energy: -21.565
tors. eta vs tors. theta energy: -49.385
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: 1
=====================================
Write number: 379
Temperature: 0.950000
Total energy: -549.567134 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.567134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.719875 (E_RNA)
where:
Base-Base interactions energy: -396.172
where: short stacking energy: -150.901
Base-Backbone interact. energy: 0.746
local terms energy: -154.316949
where:
bonds (distance) C4'-P energy: -26.367
bonds (distance) P-C4' energy: -27.715
flat angles C4'-P-C4' energy: -29.271
flat angles P-C4'-P energy: -21.280
tors. eta vs tors. theta energy: -49.683
Dist. restrs. and SS energy: 0.153 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.023 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 379
Temperature: 1.000000
Total energy: -536.158233 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.158233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.445850 (E_RNA)
where:
Base-Base interactions energy: -373.387
where: short stacking energy: -150.752
Base-Backbone interact. energy: -0.221
local terms energy: -166.428130
where:
bonds (distance) C4'-P energy: -28.031
bonds (distance) P-C4' energy: -33.407
flat angles C4'-P-C4' energy: -34.600
flat angles P-C4'-P energy: -20.954
tors. eta vs tors. theta energy: -49.437
Dist. restrs. and SS energy: 0.288 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.590 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 379
Temperature: 1.050000
Total energy: -539.428900 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.428900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.605434 (E_RNA)
where:
Base-Base interactions energy: -393.385
where: short stacking energy: -147.591
Base-Backbone interact. energy: -0.217
local terms energy: -146.725336
where:
bonds (distance) C4'-P energy: -22.456
bonds (distance) P-C4' energy: -22.082
flat angles C4'-P-C4' energy: -30.177
flat angles P-C4'-P energy: -24.305
tors. eta vs tors. theta energy: -47.706
Dist. restrs. and SS energy: 0.177 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.722 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 379
Temperature: 1.100000
Total energy: -527.022375 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.022375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.471719 (E_RNA)
where:
Base-Base interactions energy: -380.908
where: short stacking energy: -143.706
Base-Backbone interact. energy: -0.001
local terms energy: -146.562761
where:
bonds (distance) C4'-P energy: -17.164
bonds (distance) P-C4' energy: -30.189
flat angles C4'-P-C4' energy: -30.031
flat angles P-C4'-P energy: -24.457
tors. eta vs tors. theta energy: -44.722
Dist. restrs. and SS energy: 0.449 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 379
Temperature: 1.150000
Total energy: -528.030781 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.030781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.298676 (E_RNA)
where:
Base-Base interactions energy: -373.443
where: short stacking energy: -139.649
Base-Backbone interact. energy: -0.023
local terms energy: -154.832758
where:
bonds (distance) C4'-P energy: -28.777
bonds (distance) P-C4' energy: -28.950
flat angles C4'-P-C4' energy: -28.636
flat angles P-C4'-P energy: -22.714
tors. eta vs tors. theta energy: -45.757
Dist. restrs. and SS energy: 0.268 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 379
Temperature: 1.200000
Total energy: -506.623717 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.623717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.976252 (E_RNA)
where:
Base-Base interactions energy: -370.428
where: short stacking energy: -139.865
Base-Backbone interact. energy: -0.001
local terms energy: -136.547307
where:
bonds (distance) C4'-P energy: -25.221
bonds (distance) P-C4' energy: -16.524
flat angles C4'-P-C4' energy: -29.603
flat angles P-C4'-P energy: -20.932
tors. eta vs tors. theta energy: -44.266
Dist. restrs. and SS energy: 0.353 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 379
Temperature: 1.250000
Total energy: -455.441177 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -455.441177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -456.282884 (E_RNA)
where:
Base-Base interactions energy: -349.876
where: short stacking energy: -128.574
Base-Backbone interact. energy: 0.747
local terms energy: -107.851671
where:
bonds (distance) C4'-P energy: -15.417
bonds (distance) P-C4' energy: -15.720
flat angles C4'-P-C4' energy: -26.706
flat angles P-C4'-P energy: -17.433
tors. eta vs tors. theta energy: -32.577
Dist. restrs. and SS energy: 0.842 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.697 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 379
Temperature: 1.300000
Total energy: -514.092023 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.092023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.304063 (E_RNA)
where:
Base-Base interactions energy: -370.357
where: short stacking energy: -136.442
Base-Backbone interact. energy: -0.140
local terms energy: -143.806897
where:
bonds (distance) C4'-P energy: -20.381
bonds (distance) P-C4' energy: -29.472
flat angles C4'-P-C4' energy: -30.128
flat angles P-C4'-P energy: -18.257
tors. eta vs tors. theta energy: -45.570
Dist. restrs. and SS energy: 0.212 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 379
Temperature: 1.350000
Total energy: -399.918626 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -399.918626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -404.344671 (E_RNA)
where:
Base-Base interactions energy: -281.544
where: short stacking energy: -110.434
Base-Backbone interact. energy: -0.393
local terms energy: -122.407649
where:
bonds (distance) C4'-P energy: -23.780
bonds (distance) P-C4' energy: -14.347
flat angles C4'-P-C4' energy: -31.448
flat angles P-C4'-P energy: -18.404
tors. eta vs tors. theta energy: -34.429
Dist. restrs. and SS energy: 4.426 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 380
Temperature: 0.900000
Total energy: -556.942062 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.942062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.009570 (E_RNA)
where:
Base-Base interactions energy: -399.544
where: short stacking energy: -156.148
Base-Backbone interact. energy: -0.305
local terms energy: -157.160480
where:
bonds (distance) C4'-P energy: -22.916
bonds (distance) P-C4' energy: -30.811
flat angles C4'-P-C4' energy: -31.262
flat angles P-C4'-P energy: -21.806
tors. eta vs tors. theta energy: -50.366
Dist. restrs. and SS energy: 0.068 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 380
Temperature: 0.950000
Total energy: -559.147474 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.147474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.327486 (E_RNA)
where:
Base-Base interactions energy: -390.082
where: short stacking energy: -152.669
Base-Backbone interact. energy: -0.828
local terms energy: -168.522506
where:
bonds (distance) C4'-P energy: -28.419
bonds (distance) P-C4' energy: -28.547
flat angles C4'-P-C4' energy: -36.940
flat angles P-C4'-P energy: -25.885
tors. eta vs tors. theta energy: -48.732
Dist. restrs. and SS energy: 0.180 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.105 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 380
Temperature: 1.000000
Total energy: -547.759395 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.759395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.868523 (E_RNA)
where:
Base-Base interactions energy: -392.699
where: short stacking energy: -148.757
Base-Backbone interact. energy: -0.002
local terms energy: -155.167574
where:
bonds (distance) C4'-P energy: -24.921
bonds (distance) P-C4' energy: -25.249
flat angles C4'-P-C4' energy: -30.470
flat angles P-C4'-P energy: -26.814
tors. eta vs tors. theta energy: -47.714
Dist. restrs. and SS energy: 0.109 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 380
Temperature: 1.050000
Total energy: -533.050750 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.050750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.474360 (E_RNA)
where:
Base-Base interactions energy: -385.602
where: short stacking energy: -150.865
Base-Backbone interact. energy: -0.003
local terms energy: -149.067158
where:
bonds (distance) C4'-P energy: -24.488
bonds (distance) P-C4' energy: -24.237
flat angles C4'-P-C4' energy: -33.212
flat angles P-C4'-P energy: -20.507
tors. eta vs tors. theta energy: -46.624
Dist. restrs. and SS energy: 0.424 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.198 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 380
Temperature: 1.100000
Total energy: -526.506671 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.506671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.791919 (E_RNA)
where:
Base-Base interactions energy: -380.779
where: short stacking energy: -155.960
Base-Backbone interact. energy: 0.065
local terms energy: -146.077382
where:
bonds (distance) C4'-P energy: -27.183
bonds (distance) P-C4' energy: -23.856
flat angles C4'-P-C4' energy: -29.248
flat angles P-C4'-P energy: -17.980
tors. eta vs tors. theta energy: -47.810
Dist. restrs. and SS energy: 0.285 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 380
Temperature: 1.150000
Total energy: -519.807917 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.807917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.401669 (E_RNA)
where:
Base-Base interactions energy: -371.433
where: short stacking energy: -144.264
Base-Backbone interact. energy: -0.003
local terms energy: -148.965939
where:
bonds (distance) C4'-P energy: -27.567
bonds (distance) P-C4' energy: -24.410
flat angles C4'-P-C4' energy: -27.300
flat angles P-C4'-P energy: -22.743
tors. eta vs tors. theta energy: -46.946
Dist. restrs. and SS energy: 0.594 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 380
Temperature: 1.200000
Total energy: -514.262188 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.262188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.428135 (E_RNA)
where:
Base-Base interactions energy: -370.037
where: short stacking energy: -144.910
Base-Backbone interact. energy: -0.130
local terms energy: -144.700566
where:
bonds (distance) C4'-P energy: -21.018
bonds (distance) P-C4' energy: -25.401
flat angles C4'-P-C4' energy: -26.192
flat angles P-C4'-P energy: -23.198
tors. eta vs tors. theta energy: -48.891
Dist. restrs. and SS energy: 0.166 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.439 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 380
Temperature: 1.250000
Total energy: -476.917356 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -476.917356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -477.430064 (E_RNA)
where:
Base-Base interactions energy: -350.167
where: short stacking energy: -118.765
Base-Backbone interact. energy: 0.834
local terms energy: -128.096860
where:
bonds (distance) C4'-P energy: -22.658
bonds (distance) P-C4' energy: -19.454
flat angles C4'-P-C4' energy: -27.325
flat angles P-C4'-P energy: -21.435
tors. eta vs tors. theta energy: -37.225
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: 3
=====================================
Write number: 380
Temperature: 1.300000
Total energy: -487.655168 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -487.655168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -488.358150 (E_RNA)
where:
Base-Base interactions energy: -350.256
where: short stacking energy: -130.607
Base-Backbone interact. energy: -0.166
local terms energy: -137.935717
where:
bonds (distance) C4'-P energy: -21.639
bonds (distance) P-C4' energy: -27.844
flat angles C4'-P-C4' energy: -28.008
flat angles P-C4'-P energy: -14.717
tors. eta vs tors. theta energy: -45.729
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: 10
=====================================
Write number: 380
Temperature: 1.350000
Total energy: -407.023159 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -407.023159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -409.592035 (E_RNA)
where:
Base-Base interactions energy: -298.108
where: short stacking energy: -115.057
Base-Backbone interact. energy: 1.164
local terms energy: -112.647852
where:
bonds (distance) C4'-P energy: -21.531
bonds (distance) P-C4' energy: -22.773
flat angles C4'-P-C4' energy: -15.889
flat angles P-C4'-P energy: -19.782
tors. eta vs tors. theta energy: -32.673
Dist. restrs. and SS energy: 2.569 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 381
Temperature: 0.900000
Total energy: -559.178480 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.178480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.430993 (E_RNA)
where:
Base-Base interactions energy: -396.167
where: short stacking energy: -155.237
Base-Backbone interact. energy: -0.010
local terms energy: -163.546094
where:
bonds (distance) C4'-P energy: -26.736
bonds (distance) P-C4' energy: -27.844
flat angles C4'-P-C4' energy: -34.944
flat angles P-C4'-P energy: -24.641
tors. eta vs tors. theta energy: -49.381
Dist. restrs. and SS energy: 0.253 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.292 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 381
Temperature: 0.950000
Total energy: -560.466210 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.466210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.567133 (E_RNA)
where:
Base-Base interactions energy: -401.698
where: short stacking energy: -159.940
Base-Backbone interact. energy: -0.049
local terms energy: -160.130609
where:
bonds (distance) C4'-P energy: -26.480
bonds (distance) P-C4' energy: -23.088
flat angles C4'-P-C4' energy: -35.997
flat angles P-C4'-P energy: -24.198
tors. eta vs tors. theta energy: -50.368
Dist. restrs. and SS energy: 0.101 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.311 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 381
Temperature: 1.000000
Total energy: -547.105227 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.105227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.447602 (E_RNA)
where:
Base-Base interactions energy: -386.386
where: short stacking energy: -147.739
Base-Backbone interact. energy: 1.021
local terms energy: -162.083408
where:
bonds (distance) C4'-P energy: -25.000
bonds (distance) P-C4' energy: -26.545
flat angles C4'-P-C4' energy: -34.199
flat angles P-C4'-P energy: -26.865
tors. eta vs tors. theta energy: -49.475
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: 2
=====================================
Write number: 381
Temperature: 1.050000
Total energy: -543.797316 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.797316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.877411 (E_RNA)
where:
Base-Base interactions energy: -372.941
where: short stacking energy: -136.306
Base-Backbone interact. energy: -0.002
local terms energy: -170.935213
where:
bonds (distance) C4'-P energy: -29.648
bonds (distance) P-C4' energy: -32.795
flat angles C4'-P-C4' energy: -36.407
flat angles P-C4'-P energy: -26.073
tors. eta vs tors. theta energy: -46.012
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: 5
=====================================
Write number: 381
Temperature: 1.100000
Total energy: -537.457110 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.457110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.606180 (E_RNA)
where:
Base-Base interactions energy: -378.837
where: short stacking energy: -144.089
Base-Backbone interact. energy: -0.719
local terms energy: -158.049876
where:
bonds (distance) C4'-P energy: -31.035
bonds (distance) P-C4' energy: -27.538
flat angles C4'-P-C4' energy: -29.413
flat angles P-C4'-P energy: -21.645
tors. eta vs tors. theta energy: -48.419
Dist. restrs. and SS energy: 0.149 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 381
Temperature: 1.150000
Total energy: -521.541177 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.541177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.047406 (E_RNA)
where:
Base-Base interactions energy: -380.024
where: short stacking energy: -147.885
Base-Backbone interact. energy: -0.195
local terms energy: -141.926517
where:
bonds (distance) C4'-P energy: -24.127
bonds (distance) P-C4' energy: -22.757
flat angles C4'-P-C4' energy: -29.668
flat angles P-C4'-P energy: -22.205
tors. eta vs tors. theta energy: -43.170
Dist. restrs. and SS energy: 0.506 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.099 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 381
Temperature: 1.200000
Total energy: -505.625786 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.625786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.970896 (E_RNA)
where:
Base-Base interactions energy: -361.837
where: short stacking energy: -137.411
Base-Backbone interact. energy: -0.004
local terms energy: -144.130100
where:
bonds (distance) C4'-P energy: -22.003
bonds (distance) P-C4' energy: -27.551
flat angles C4'-P-C4' energy: -30.888
flat angles P-C4'-P energy: -17.583
tors. eta vs tors. theta energy: -46.105
Dist. restrs. and SS energy: 0.345 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 381
Temperature: 1.250000
Total energy: -490.842467 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -490.842467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -491.178099 (E_RNA)
where:
Base-Base interactions energy: -343.674
where: short stacking energy: -128.335
Base-Backbone interact. energy: -0.981
local terms energy: -146.523272
where:
bonds (distance) C4'-P energy: -30.920
bonds (distance) P-C4' energy: -28.006
flat angles C4'-P-C4' energy: -29.698
flat angles P-C4'-P energy: -16.453
tors. eta vs tors. theta energy: -41.446
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: 381
Temperature: 1.300000
Total energy: -473.371164 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -473.371164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -473.789528 (E_RNA)
where:
Base-Base interactions energy: -345.409
where: short stacking energy: -129.839
Base-Backbone interact. energy: 1.699
local terms energy: -130.079052
where:
bonds (distance) C4'-P energy: -24.044
bonds (distance) P-C4' energy: -25.067
flat angles C4'-P-C4' energy: -27.165
flat angles P-C4'-P energy: -16.060
tors. eta vs tors. theta energy: -37.743
Dist. restrs. and SS energy: 0.418 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 381
Temperature: 1.350000
Total energy: -418.322147 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -418.322147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -419.642395 (E_RNA)
where:
Base-Base interactions energy: -308.851
where: short stacking energy: -112.454
Base-Backbone interact. energy: -0.529
local terms energy: -110.262446
where:
bonds (distance) C4'-P energy: -20.804
bonds (distance) P-C4' energy: -20.563
flat angles C4'-P-C4' energy: -20.850
flat angles P-C4'-P energy: -15.624
tors. eta vs tors. theta energy: -32.422
Dist. restrs. and SS energy: 1.320 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 382
Temperature: 0.900000
Total energy: -562.623010 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.623010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.782014 (E_RNA)
where:
Base-Base interactions energy: -394.522
where: short stacking energy: -158.607
Base-Backbone interact. energy: -0.003
local terms energy: -168.256883
where:
bonds (distance) C4'-P energy: -28.363
bonds (distance) P-C4' energy: -31.270
flat angles C4'-P-C4' energy: -33.380
flat angles P-C4'-P energy: -27.270
tors. eta vs tors. theta energy: -47.974
Dist. restrs. and SS energy: 0.159 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 382
Temperature: 0.950000
Total energy: -554.126470 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.126470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.998122 (E_RNA)
where:
Base-Base interactions energy: -391.340
where: short stacking energy: -157.216
Base-Backbone interact. energy: -0.682
local terms energy: -162.976441
where:
bonds (distance) C4'-P energy: -31.915
bonds (distance) P-C4' energy: -27.343
flat angles C4'-P-C4' energy: -28.879
flat angles P-C4'-P energy: -24.468
tors. eta vs tors. theta energy: -50.372
Dist. restrs. and SS energy: 0.872 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 382
Temperature: 1.000000
Total energy: -547.381246 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.381246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.426928 (E_RNA)
where:
Base-Base interactions energy: -395.852
where: short stacking energy: -155.552
Base-Backbone interact. energy: -0.019
local terms energy: -151.555764
where:
bonds (distance) C4'-P energy: -28.375
bonds (distance) P-C4' energy: -31.875
flat angles C4'-P-C4' energy: -26.089
flat angles P-C4'-P energy: -18.385
tors. eta vs tors. theta energy: -46.831
Dist. restrs. and SS energy: 0.046 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 382
Temperature: 1.050000
Total energy: -547.643577 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.643577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.687506 (E_RNA)
where:
Base-Base interactions energy: -396.507
where: short stacking energy: -156.812
Base-Backbone interact. energy: -0.001
local terms energy: -151.312256
where:
bonds (distance) C4'-P energy: -25.480
bonds (distance) P-C4' energy: -19.928
flat angles C4'-P-C4' energy: -32.394
flat angles P-C4'-P energy: -26.361
tors. eta vs tors. theta energy: -47.149
Dist. restrs. and SS energy: 0.044 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.132 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 382
Temperature: 1.100000
Total energy: -527.763391 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.763391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.422147 (E_RNA)
where:
Base-Base interactions energy: -373.906
where: short stacking energy: -144.075
Base-Backbone interact. energy: -0.263
local terms energy: -154.252851
where:
bonds (distance) C4'-P energy: -23.756
bonds (distance) P-C4' energy: -32.236
flat angles C4'-P-C4' energy: -32.423
flat angles P-C4'-P energy: -22.232
tors. eta vs tors. theta energy: -43.606
Dist. restrs. and SS energy: 0.659 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 382
Temperature: 1.150000
Total energy: -516.280799 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.280799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.670167 (E_RNA)
where:
Base-Base interactions energy: -377.100
where: short stacking energy: -152.643
Base-Backbone interact. energy: -0.012
local terms energy: -139.621971
where:
bonds (distance) C4'-P energy: -22.024
bonds (distance) P-C4' energy: -23.991
flat angles C4'-P-C4' energy: -26.653
flat angles P-C4'-P energy: -19.325
tors. eta vs tors. theta energy: -47.630
Dist. restrs. and SS energy: 0.389 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.064 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 382
Temperature: 1.200000
Total energy: -517.199146 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.199146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.720829 (E_RNA)
where:
Base-Base interactions energy: -369.879
where: short stacking energy: -143.831
Base-Backbone interact. energy: -0.280
local terms energy: -147.561955
where:
bonds (distance) C4'-P energy: -22.653
bonds (distance) P-C4' energy: -31.770
flat angles C4'-P-C4' energy: -27.492
flat angles P-C4'-P energy: -19.191
tors. eta vs tors. theta energy: -46.457
Dist. restrs. and SS energy: 0.522 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 382
Temperature: 1.250000
Total energy: -496.642862 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -496.642862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -496.977699 (E_RNA)
where:
Base-Base interactions energy: -364.314
where: short stacking energy: -133.980
Base-Backbone interact. energy: -0.599
local terms energy: -132.064416
where:
bonds (distance) C4'-P energy: -18.406
bonds (distance) P-C4' energy: -20.643
flat angles C4'-P-C4' energy: -31.725
flat angles P-C4'-P energy: -17.467
tors. eta vs tors. theta energy: -43.823
Dist. restrs. and SS energy: 0.335 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 382
Temperature: 1.300000
Total energy: -431.905894 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -431.905894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -433.313789 (E_RNA)
where:
Base-Base interactions energy: -321.203
where: short stacking energy: -112.293
Base-Backbone interact. energy: -0.362
local terms energy: -111.749467
where:
bonds (distance) C4'-P energy: -18.296
bonds (distance) P-C4' energy: -14.147
flat angles C4'-P-C4' energy: -28.955
flat angles P-C4'-P energy: -16.225
tors. eta vs tors. theta energy: -34.126
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: 10
=====================================
Write number: 382
Temperature: 1.350000
Total energy: -418.554478 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -418.554478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -422.205911 (E_RNA)
where:
Base-Base interactions energy: -304.453
where: short stacking energy: -104.875
Base-Backbone interact. energy: -0.029
local terms energy: -118.669317
where:
bonds (distance) C4'-P energy: -20.934
bonds (distance) P-C4' energy: -24.342
flat angles C4'-P-C4' energy: -26.135
flat angles P-C4'-P energy: -19.479
tors. eta vs tors. theta energy: -27.780
Dist. restrs. and SS energy: 3.651 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.945 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 383
Temperature: 0.900000
Total energy: -561.999044 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.999044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.315553 (E_RNA)
where:
Base-Base interactions energy: -398.923
where: short stacking energy: -156.113
Base-Backbone interact. energy: -0.034
local terms energy: -163.358271
where:
bonds (distance) C4'-P energy: -28.267
bonds (distance) P-C4' energy: -26.291
flat angles C4'-P-C4' energy: -32.458
flat angles P-C4'-P energy: -27.438
tors. eta vs tors. theta energy: -48.905
Dist. restrs. and SS energy: 0.317 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 383
Temperature: 0.950000
Total energy: -553.669715 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.669715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.995762 (E_RNA)
where:
Base-Base interactions energy: -393.175
where: short stacking energy: -152.971
Base-Backbone interact. energy: -0.001
local terms energy: -167.401283
where:
bonds (distance) C4'-P energy: -30.827
bonds (distance) P-C4' energy: -27.651
flat angles C4'-P-C4' energy: -30.644
flat angles P-C4'-P energy: -26.351
tors. eta vs tors. theta energy: -51.928
Dist. restrs. and SS energy: 0.326 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 6.582 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 383
Temperature: 1.000000
Total energy: -548.849161 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.849161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.257459 (E_RNA)
where:
Base-Base interactions energy: -384.787
where: short stacking energy: -153.200
Base-Backbone interact. energy: -0.001
local terms energy: -164.469720
where:
bonds (distance) C4'-P energy: -25.725
bonds (distance) P-C4' energy: -35.789
flat angles C4'-P-C4' energy: -29.603
flat angles P-C4'-P energy: -24.708
tors. eta vs tors. theta energy: -48.644
Dist. restrs. and SS energy: 0.408 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 383
Temperature: 1.050000
Total energy: -546.365874 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.365874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.617996 (E_RNA)
where:
Base-Base interactions energy: -389.826
where: short stacking energy: -158.222
Base-Backbone interact. energy: -0.005
local terms energy: -156.786476
where:
bonds (distance) C4'-P energy: -25.325
bonds (distance) P-C4' energy: -28.776
flat angles C4'-P-C4' energy: -30.680
flat angles P-C4'-P energy: -20.174
tors. eta vs tors. theta energy: -51.832
Dist. restrs. and SS energy: 0.252 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 383
Temperature: 1.100000
Total energy: -531.295407 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.295407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.646462 (E_RNA)
where:
Base-Base interactions energy: -381.267
where: short stacking energy: -151.055
Base-Backbone interact. energy: -0.093
local terms energy: -150.286237
where:
bonds (distance) C4'-P energy: -27.493
bonds (distance) P-C4' energy: -29.115
flat angles C4'-P-C4' energy: -25.704
flat angles P-C4'-P energy: -21.831
tors. eta vs tors. theta energy: -46.144
Dist. restrs. and SS energy: 0.351 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 383
Temperature: 1.150000
Total energy: -513.447769 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.447769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.970327 (E_RNA)
where:
Base-Base interactions energy: -365.963
where: short stacking energy: -142.434
Base-Backbone interact. energy: -0.032
local terms energy: -147.975177
where:
bonds (distance) C4'-P energy: -22.516
bonds (distance) P-C4' energy: -29.773
flat angles C4'-P-C4' energy: -29.100
flat angles P-C4'-P energy: -22.601
tors. eta vs tors. theta energy: -43.985
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: 5
=====================================
Write number: 383
Temperature: 1.200000
Total energy: -521.746875 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.746875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.492708 (E_RNA)
where:
Base-Base interactions energy: -371.816
where: short stacking energy: -142.359
Base-Backbone interact. energy: -0.003
local terms energy: -152.975144
where:
bonds (distance) C4'-P energy: -25.943
bonds (distance) P-C4' energy: -31.764
flat angles C4'-P-C4' energy: -30.635
flat angles P-C4'-P energy: -18.622
tors. eta vs tors. theta energy: -46.011
Dist. restrs. and SS energy: 0.746 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.302 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 383
Temperature: 1.250000
Total energy: -501.201645 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.201645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.584036 (E_RNA)
where:
Base-Base interactions energy: -371.387
where: short stacking energy: -148.409
Base-Backbone interact. energy: -0.020
local terms energy: -130.176555
where:
bonds (distance) C4'-P energy: -23.031
bonds (distance) P-C4' energy: -21.972
flat angles C4'-P-C4' energy: -23.366
flat angles P-C4'-P energy: -18.737
tors. eta vs tors. theta energy: -43.070
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: 8
=====================================
Write number: 383
Temperature: 1.300000
Total energy: -443.871674 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -443.871674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -445.440957 (E_RNA)
where:
Base-Base interactions energy: -312.213
where: short stacking energy: -109.566
Base-Backbone interact. energy: -0.454
local terms energy: -133.075915
where:
bonds (distance) C4'-P energy: -23.532
bonds (distance) P-C4' energy: -29.661
flat angles C4'-P-C4' energy: -26.138
flat angles P-C4'-P energy: -23.470
tors. eta vs tors. theta energy: -30.275
Dist. restrs. and SS energy: 1.569 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.302 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 383
Temperature: 1.350000
Total energy: -415.796303 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -415.796303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -418.165495 (E_RNA)
where:
Base-Base interactions energy: -310.238
where: short stacking energy: -113.640
Base-Backbone interact. energy: 3.279
local terms energy: -111.206273
where:
bonds (distance) C4'-P energy: -12.940
bonds (distance) P-C4' energy: -19.065
flat angles C4'-P-C4' energy: -31.572
flat angles P-C4'-P energy: -16.107
tors. eta vs tors. theta energy: -31.522
Dist. restrs. and SS energy: 2.369 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 384
Temperature: 0.900000
Total energy: -555.431746 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.431746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.713711 (E_RNA)
where:
Base-Base interactions energy: -390.955
where: short stacking energy: -154.502
Base-Backbone interact. energy: -0.022
local terms energy: -164.815152
where:
bonds (distance) C4'-P energy: -28.591
bonds (distance) P-C4' energy: -35.026
flat angles C4'-P-C4' energy: -31.434
flat angles P-C4'-P energy: -19.950
tors. eta vs tors. theta energy: -49.814
Dist. restrs. and SS energy: 0.282 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.078 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 384
Temperature: 0.950000
Total energy: -561.637323 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.637323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.988000 (E_RNA)
where:
Base-Base interactions energy: -397.005
where: short stacking energy: -155.717
Base-Backbone interact. energy: -0.577
local terms energy: -164.405585
where:
bonds (distance) C4'-P energy: -27.057
bonds (distance) P-C4' energy: -32.826
flat angles C4'-P-C4' energy: -30.957
flat angles P-C4'-P energy: -25.014
tors. eta vs tors. theta energy: -48.552
Dist. restrs. and SS energy: 0.351 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 384
Temperature: 1.000000
Total energy: -545.008810 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.008810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.282898 (E_RNA)
where:
Base-Base interactions energy: -397.884
where: short stacking energy: -155.797
Base-Backbone interact. energy: -0.001
local terms energy: -147.397941
where:
bonds (distance) C4'-P energy: -22.193
bonds (distance) P-C4' energy: -29.323
flat angles C4'-P-C4' energy: -28.485
flat angles P-C4'-P energy: -19.715
tors. eta vs tors. theta energy: -47.682
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: 6
=====================================
Write number: 384
Temperature: 1.050000
Total energy: -534.534203 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.534203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.137996 (E_RNA)
where:
Base-Base interactions energy: -383.910
where: short stacking energy: -153.754
Base-Backbone interact. energy: -0.011
local terms energy: -152.368134
where:
bonds (distance) C4'-P energy: -26.062
bonds (distance) P-C4' energy: -24.521
flat angles C4'-P-C4' energy: -29.108
flat angles P-C4'-P energy: -24.233
tors. eta vs tors. theta energy: -48.444
Dist. restrs. and SS energy: 0.604 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.152 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 384
Temperature: 1.100000
Total energy: -517.435650 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.435650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.557381 (E_RNA)
where:
Base-Base interactions energy: -364.103
where: short stacking energy: -144.504
Base-Backbone interact. energy: -0.368
local terms energy: -153.086492
where:
bonds (distance) C4'-P energy: -26.445
bonds (distance) P-C4' energy: -28.593
flat angles C4'-P-C4' energy: -29.670
flat angles P-C4'-P energy: -22.949
tors. eta vs tors. theta energy: -45.429
Dist. restrs. and SS energy: 0.122 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 384
Temperature: 1.150000
Total energy: -528.281438 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.281438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.919585 (E_RNA)
where:
Base-Base interactions energy: -385.276
where: short stacking energy: -156.097
Base-Backbone interact. energy: -0.001
local terms energy: -143.773666
where:
bonds (distance) C4'-P energy: -20.203
bonds (distance) P-C4' energy: -26.068
flat angles C4'-P-C4' energy: -29.533
flat angles P-C4'-P energy: -20.709
tors. eta vs tors. theta energy: -47.260
Dist. restrs. and SS energy: 0.638 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.131 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 384
Temperature: 1.200000
Total energy: -508.649147 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.649147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.866903 (E_RNA)
where:
Base-Base interactions energy: -366.172
where: short stacking energy: -138.183
Base-Backbone interact. energy: -0.026
local terms energy: -142.668075
where:
bonds (distance) C4'-P energy: -20.367
bonds (distance) P-C4' energy: -27.143
flat angles C4'-P-C4' energy: -33.381
flat angles P-C4'-P energy: -17.935
tors. eta vs tors. theta energy: -43.842
Dist. restrs. and SS energy: 0.218 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 384
Temperature: 1.250000
Total energy: -513.740902 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.740902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.121038 (E_RNA)
where:
Base-Base interactions energy: -367.407
where: short stacking energy: -143.298
Base-Backbone interact. energy: -0.003
local terms energy: -147.453832
where:
bonds (distance) C4'-P energy: -24.857
bonds (distance) P-C4' energy: -26.778
flat angles C4'-P-C4' energy: -29.866
flat angles P-C4'-P energy: -20.695
tors. eta vs tors. theta energy: -45.257
Dist. restrs. and SS energy: 0.380 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.743 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 384
Temperature: 1.300000
Total energy: -439.489837 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -439.489837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -440.174561 (E_RNA)
where:
Base-Base interactions energy: -324.730
where: short stacking energy: -120.762
Base-Backbone interact. energy: 0.813
local terms energy: -116.257702
where:
bonds (distance) C4'-P energy: -16.011
bonds (distance) P-C4' energy: -23.869
flat angles C4'-P-C4' energy: -26.323
flat angles P-C4'-P energy: -14.814
tors. eta vs tors. theta energy: -35.241
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: 10
=====================================
Write number: 384
Temperature: 1.350000
Total energy: -395.936727 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -395.936727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -399.648739 (E_RNA)
where:
Base-Base interactions energy: -289.134
where: short stacking energy: -114.190
Base-Backbone interact. energy: -0.269
local terms energy: -112.912174
where:
bonds (distance) C4'-P energy: -22.380
bonds (distance) P-C4' energy: -24.500
flat angles C4'-P-C4' energy: -23.279
flat angles P-C4'-P energy: -11.350
tors. eta vs tors. theta energy: -31.403
Dist. restrs. and SS energy: 3.712 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.666 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 385
Temperature: 0.900000
Total energy: -564.272850 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -564.272850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -564.315963 (E_RNA)
where:
Base-Base interactions energy: -398.863
where: short stacking energy: -159.498
Base-Backbone interact. energy: -0.044
local terms energy: -165.409336
where:
bonds (distance) C4'-P energy: -24.223
bonds (distance) P-C4' energy: -33.862
flat angles C4'-P-C4' energy: -35.281
flat angles P-C4'-P energy: -24.469
tors. eta vs tors. theta energy: -47.574
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: 2, replica: 1
=====================================
Write number: 385
Temperature: 0.950000
Total energy: -556.907435 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.907435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.102638 (E_RNA)
where:
Base-Base interactions energy: -397.214
where: short stacking energy: -152.740
Base-Backbone interact. energy: -0.632
local terms energy: -159.612280
where:
bonds (distance) C4'-P energy: -27.555
bonds (distance) P-C4' energy: -27.988
flat angles C4'-P-C4' energy: -35.603
flat angles P-C4'-P energy: -20.507
tors. eta vs tors. theta energy: -47.960
Dist. restrs. and SS energy: 0.195 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.356 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 385
Temperature: 1.000000
Total energy: -553.955862 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.955862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.099983 (E_RNA)
where:
Base-Base interactions energy: -393.838
where: short stacking energy: -158.555
Base-Backbone interact. energy: -0.002
local terms energy: -160.260312
where:
bonds (distance) C4'-P energy: -22.442
bonds (distance) P-C4' energy: -31.340
flat angles C4'-P-C4' energy: -32.181
flat angles P-C4'-P energy: -23.504
tors. eta vs tors. theta energy: -50.793
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: 4, replica: 6
=====================================
Write number: 385
Temperature: 1.050000
Total energy: -548.785392 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.785392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.945673 (E_RNA)
where:
Base-Base interactions energy: -396.272
where: short stacking energy: -154.716
Base-Backbone interact. energy: -0.001
local terms energy: -152.672657
where:
bonds (distance) C4'-P energy: -25.200
bonds (distance) P-C4' energy: -26.624
flat angles C4'-P-C4' energy: -32.387
flat angles P-C4'-P energy: -21.411
tors. eta vs tors. theta energy: -47.051
Dist. restrs. and SS energy: 0.160 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 385
Temperature: 1.100000
Total energy: -531.966910 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.966910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.355813 (E_RNA)
where:
Base-Base interactions energy: -379.826
where: short stacking energy: -150.834
Base-Backbone interact. energy: -0.002
local terms energy: -152.528351
where:
bonds (distance) C4'-P energy: -29.269
bonds (distance) P-C4' energy: -24.275
flat angles C4'-P-C4' energy: -28.645
flat angles P-C4'-P energy: -23.114
tors. eta vs tors. theta energy: -47.225
Dist. restrs. and SS energy: 0.389 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 385
Temperature: 1.150000
Total energy: -520.200300 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.200300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.349888 (E_RNA)
where:
Base-Base interactions energy: -377.598
where: short stacking energy: -148.305
Base-Backbone interact. energy: -0.016
local terms energy: -144.616648
where:
bonds (distance) C4'-P energy: -27.414
bonds (distance) P-C4' energy: -23.155
flat angles C4'-P-C4' energy: -29.584
flat angles P-C4'-P energy: -19.174
tors. eta vs tors. theta energy: -45.290
Dist. restrs. and SS energy: 0.150 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.880 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 385
Temperature: 1.200000
Total energy: -511.631136 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.631136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.856523 (E_RNA)
where:
Base-Base interactions energy: -385.347
where: short stacking energy: -154.052
Base-Backbone interact. energy: 1.234
local terms energy: -127.743427
where:
bonds (distance) C4'-P energy: -14.226
bonds (distance) P-C4' energy: -13.514
flat angles C4'-P-C4' energy: -29.787
flat angles P-C4'-P energy: -19.091
tors. eta vs tors. theta energy: -51.126
Dist. restrs. and SS energy: 0.225 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 385
Temperature: 1.250000
Total energy: -507.524142 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.524142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.116887 (E_RNA)
where:
Base-Base interactions energy: -364.685
where: short stacking energy: -146.009
Base-Backbone interact. energy: -0.575
local terms energy: -143.466451
where:
bonds (distance) C4'-P energy: -27.523
bonds (distance) P-C4' energy: -19.604
flat angles C4'-P-C4' energy: -28.923
flat angles P-C4'-P energy: -22.832
tors. eta vs tors. theta energy: -44.584
Dist. restrs. and SS energy: 0.593 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.610 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 385
Temperature: 1.300000
Total energy: -449.519860 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -449.519860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -454.529536 (E_RNA)
where:
Base-Base interactions energy: -323.606
where: short stacking energy: -119.524
Base-Backbone interact. energy: -0.103
local terms energy: -130.820128
where:
bonds (distance) C4'-P energy: -24.253
bonds (distance) P-C4' energy: -20.473
flat angles C4'-P-C4' energy: -32.513
flat angles P-C4'-P energy: -15.569
tors. eta vs tors. theta energy: -38.012
Dist. restrs. and SS energy: 5.010 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 385
Temperature: 1.350000
Total energy: -420.488637 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -420.488637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -423.135624 (E_RNA)
where:
Base-Base interactions energy: -311.795
where: short stacking energy: -119.306
Base-Backbone interact. energy: -0.327
local terms energy: -111.412828
where:
bonds (distance) C4'-P energy: -17.590
bonds (distance) P-C4' energy: -24.273
flat angles C4'-P-C4' energy: -23.116
flat angles P-C4'-P energy: -14.681
tors. eta vs tors. theta energy: -31.752
Dist. restrs. and SS energy: 2.647 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.399 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 386
Temperature: 0.900000
Total energy: -563.007967 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.007967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.184816 (E_RNA)
where:
Base-Base interactions energy: -399.577
where: short stacking energy: -151.008
Base-Backbone interact. energy: -0.006
local terms energy: -163.652162
where:
bonds (distance) C4'-P energy: -26.997
bonds (distance) P-C4' energy: -33.029
flat angles C4'-P-C4' energy: -31.294
flat angles P-C4'-P energy: -23.135
tors. eta vs tors. theta energy: -49.197
Dist. restrs. and SS energy: 0.177 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.050 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 386
Temperature: 0.950000
Total energy: -556.979005 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.979005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.262293 (E_RNA)
where:
Base-Base interactions energy: -399.477
where: short stacking energy: -159.652
Base-Backbone interact. energy: -0.002
local terms energy: -157.783555
where:
bonds (distance) C4'-P energy: -32.661
bonds (distance) P-C4' energy: -27.349
flat angles C4'-P-C4' energy: -28.408
flat angles P-C4'-P energy: -21.398
tors. eta vs tors. theta energy: -47.967
Dist. restrs. and SS energy: 0.283 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 386
Temperature: 1.000000
Total energy: -556.846282 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.846282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.320882 (E_RNA)
where:
Base-Base interactions energy: -394.953
where: short stacking energy: -160.603
Base-Backbone interact. energy: -0.003
local terms energy: -162.365301
where:
bonds (distance) C4'-P energy: -31.535
bonds (distance) P-C4' energy: -26.157
flat angles C4'-P-C4' energy: -31.617
flat angles P-C4'-P energy: -25.080
tors. eta vs tors. theta energy: -47.977
Dist. restrs. and SS energy: 0.475 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 386
Temperature: 1.050000
Total energy: -547.688125 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.688125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.908582 (E_RNA)
where:
Base-Base interactions energy: -388.279
where: short stacking energy: -152.410
Base-Backbone interact. energy: -0.289
local terms energy: -159.340724
where:
bonds (distance) C4'-P energy: -24.162
bonds (distance) P-C4' energy: -29.125
flat angles C4'-P-C4' energy: -33.666
flat angles P-C4'-P energy: -24.362
tors. eta vs tors. theta energy: -48.025
Dist. restrs. and SS energy: 0.220 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 386
Temperature: 1.100000
Total energy: -523.207579 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.207579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.421720 (E_RNA)
where:
Base-Base interactions energy: -377.974
where: short stacking energy: -145.775
Base-Backbone interact. energy: -0.044
local terms energy: -145.403449
where:
bonds (distance) C4'-P energy: -18.108
bonds (distance) P-C4' energy: -29.008
flat angles C4'-P-C4' energy: -33.663
flat angles P-C4'-P energy: -19.518
tors. eta vs tors. theta energy: -45.106
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: 9
=====================================
Write number: 386
Temperature: 1.150000
Total energy: -520.963676 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.963676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.404574 (E_RNA)
where:
Base-Base interactions energy: -372.754
where: short stacking energy: -149.016
Base-Backbone interact. energy: -0.003
local terms energy: -148.646954
where:
bonds (distance) C4'-P energy: -18.450
bonds (distance) P-C4' energy: -24.830
flat angles C4'-P-C4' energy: -31.238
flat angles P-C4'-P energy: -25.202
tors. eta vs tors. theta energy: -48.926
Dist. restrs. and SS energy: 0.441 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 386
Temperature: 1.200000
Total energy: -511.255752 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.255752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.407401 (E_RNA)
where:
Base-Base interactions energy: -365.826
where: short stacking energy: -139.975
Base-Backbone interact. energy: -0.027
local terms energy: -146.508092
where:
bonds (distance) C4'-P energy: -25.183
bonds (distance) P-C4' energy: -24.826
flat angles C4'-P-C4' energy: -29.346
flat angles P-C4'-P energy: -21.507
tors. eta vs tors. theta energy: -45.647
Dist. restrs. and SS energy: 0.152 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.953 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 386
Temperature: 1.250000
Total energy: -495.863449 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -495.863449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -496.503562 (E_RNA)
where:
Base-Base interactions energy: -351.903
where: short stacking energy: -138.347
Base-Backbone interact. energy: -0.289
local terms energy: -146.103067
where:
bonds (distance) C4'-P energy: -25.969
bonds (distance) P-C4' energy: -27.094
flat angles C4'-P-C4' energy: -26.943
flat angles P-C4'-P energy: -25.556
tors. eta vs tors. theta energy: -40.541
Dist. restrs. and SS energy: 0.640 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.792 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 386
Temperature: 1.300000
Total energy: -434.769079 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -434.769079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -437.623923 (E_RNA)
where:
Base-Base interactions energy: -311.700
where: short stacking energy: -120.598
Base-Backbone interact. energy: -0.863
local terms energy: -125.060250
where:
bonds (distance) C4'-P energy: -25.442
bonds (distance) P-C4' energy: -31.415
flat angles C4'-P-C4' energy: -16.695
flat angles P-C4'-P energy: -18.442
tors. eta vs tors. theta energy: -33.066
Dist. restrs. and SS energy: 2.855 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 386
Temperature: 1.350000
Total energy: -435.330115 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -435.330115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -436.152342 (E_RNA)
where:
Base-Base interactions energy: -321.993
where: short stacking energy: -111.151
Base-Backbone interact. energy: -0.466
local terms energy: -113.694034
where:
bonds (distance) C4'-P energy: -15.909
bonds (distance) P-C4' energy: -21.068
flat angles C4'-P-C4' energy: -23.715
flat angles P-C4'-P energy: -19.677
tors. eta vs tors. theta energy: -33.325
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: 1, replica: 1
=====================================
Write number: 387
Temperature: 0.900000
Total energy: -563.376854 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.376854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.529077 (E_RNA)
where:
Base-Base interactions energy: -400.431
where: short stacking energy: -161.723
Base-Backbone interact. energy: -0.284
local terms energy: -163.236106
where:
bonds (distance) C4'-P energy: -25.863
bonds (distance) P-C4' energy: -30.732
flat angles C4'-P-C4' energy: -34.185
flat angles P-C4'-P energy: -24.149
tors. eta vs tors. theta energy: -48.307
Dist. restrs. and SS energy: 0.152 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.422 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 387
Temperature: 0.950000
Total energy: -552.883607 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.883607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.069762 (E_RNA)
where:
Base-Base interactions energy: -399.254
where: short stacking energy: -159.937
Base-Backbone interact. energy: -0.030
local terms energy: -153.786069
where:
bonds (distance) C4'-P energy: -23.426
bonds (distance) P-C4' energy: -26.020
flat angles C4'-P-C4' energy: -33.086
flat angles P-C4'-P energy: -24.475
tors. eta vs tors. theta energy: -46.779
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: 3, replica: 6
=====================================
Write number: 387
Temperature: 1.000000
Total energy: -540.659488 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.659488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.874053 (E_RNA)
where:
Base-Base interactions energy: -380.854
where: short stacking energy: -148.817
Base-Backbone interact. energy: 0.672
local terms energy: -160.692387
where:
bonds (distance) C4'-P energy: -22.293
bonds (distance) P-C4' energy: -32.427
flat angles C4'-P-C4' energy: -33.938
flat angles P-C4'-P energy: -21.118
tors. eta vs tors. theta energy: -50.916
Dist. restrs. and SS energy: 0.215 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 387
Temperature: 1.050000
Total energy: -545.252720 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.252720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.386760 (E_RNA)
where:
Base-Base interactions energy: -396.143
where: short stacking energy: -158.748
Base-Backbone interact. energy: -0.001
local terms energy: -149.242383
where:
bonds (distance) C4'-P energy: -18.472
bonds (distance) P-C4' energy: -28.232
flat angles C4'-P-C4' energy: -33.256
flat angles P-C4'-P energy: -22.202
tors. eta vs tors. theta energy: -47.081
Dist. restrs. and SS energy: 0.134 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 387
Temperature: 1.100000
Total energy: -521.310351 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.310351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.470580 (E_RNA)
where:
Base-Base interactions energy: -372.129
where: short stacking energy: -144.596
Base-Backbone interact. energy: -0.020
local terms energy: -150.903848
where:
bonds (distance) C4'-P energy: -25.150
bonds (distance) P-C4' energy: -26.135
flat angles C4'-P-C4' energy: -32.053
flat angles P-C4'-P energy: -23.023
tors. eta vs tors. theta energy: -44.543
Dist. restrs. and SS energy: 0.160 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.582 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 387
Temperature: 1.150000
Total energy: -525.846943 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.846943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.096417 (E_RNA)
where:
Base-Base interactions energy: -380.720
where: short stacking energy: -154.040
Base-Backbone interact. energy: -0.001
local terms energy: -145.374777
where:
bonds (distance) C4'-P energy: -27.617
bonds (distance) P-C4' energy: -22.089
flat angles C4'-P-C4' energy: -27.927
flat angles P-C4'-P energy: -20.946
tors. eta vs tors. theta energy: -46.795
Dist. restrs. and SS energy: 0.249 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 387
Temperature: 1.200000
Total energy: -529.558630 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.558630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.871546 (E_RNA)
where:
Base-Base interactions energy: -382.199
where: short stacking energy: -144.931
Base-Backbone interact. energy: -0.022
local terms energy: -147.649965
where:
bonds (distance) C4'-P energy: -19.603
bonds (distance) P-C4' energy: -32.266
flat angles C4'-P-C4' energy: -30.051
flat angles P-C4'-P energy: -21.215
tors. eta vs tors. theta energy: -44.515
Dist. restrs. and SS energy: 0.313 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 387
Temperature: 1.250000
Total energy: -512.085324 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.085324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.625342 (E_RNA)
where:
Base-Base interactions energy: -364.697
where: short stacking energy: -143.387
Base-Backbone interact. energy: -0.347
local terms energy: -148.053778
where:
bonds (distance) C4'-P energy: -23.847
bonds (distance) P-C4' energy: -22.293
flat angles C4'-P-C4' energy: -32.416
flat angles P-C4'-P energy: -23.502
tors. eta vs tors. theta energy: -45.996
Dist. restrs. and SS energy: 0.540 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.473 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 387
Temperature: 1.300000
Total energy: -454.822806 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -454.822806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -457.314235 (E_RNA)
where:
Base-Base interactions energy: -328.212
where: short stacking energy: -133.790
Base-Backbone interact. energy: 0.650
local terms energy: -129.751890
where:
bonds (distance) C4'-P energy: -18.771
bonds (distance) P-C4' energy: -27.547
flat angles C4'-P-C4' energy: -27.690
flat angles P-C4'-P energy: -17.124
tors. eta vs tors. theta energy: -38.619
Dist. restrs. and SS energy: 2.491 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 387
Temperature: 1.350000
Total energy: -431.996373 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -431.996373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -433.688415 (E_RNA)
where:
Base-Base interactions energy: -326.990
where: short stacking energy: -118.208
Base-Backbone interact. energy: 0.302
local terms energy: -107.858986
where:
bonds (distance) C4'-P energy: -16.215
bonds (distance) P-C4' energy: -14.155
flat angles C4'-P-C4' energy: -27.574
flat angles P-C4'-P energy: -19.945
tors. eta vs tors. theta energy: -29.970
Dist. restrs. and SS energy: 1.692 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.858 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 388
Temperature: 0.900000
Total energy: -563.554339 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.554339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.799109 (E_RNA)
where:
Base-Base interactions energy: -395.381
where: short stacking energy: -154.682
Base-Backbone interact. energy: -0.179
local terms energy: -168.238738
where:
bonds (distance) C4'-P energy: -28.803
bonds (distance) P-C4' energy: -31.721
flat angles C4'-P-C4' energy: -35.772
flat angles P-C4'-P energy: -22.902
tors. eta vs tors. theta energy: -49.040
Dist. restrs. and SS energy: 0.245 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 388
Temperature: 0.950000
Total energy: -554.845505 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.845505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.272370 (E_RNA)
where:
Base-Base interactions energy: -397.896
where: short stacking energy: -158.929
Base-Backbone interact. energy: -0.048
local terms energy: -157.877558
where:
bonds (distance) C4'-P energy: -26.466
bonds (distance) P-C4' energy: -26.792
flat angles C4'-P-C4' energy: -33.553
flat angles P-C4'-P energy: -20.836
tors. eta vs tors. theta energy: -50.230
Dist. restrs. and SS energy: 0.427 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.549 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 388
Temperature: 1.000000
Total energy: -543.794232 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.794232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.453953 (E_RNA)
where:
Base-Base interactions energy: -389.325
where: short stacking energy: -152.068
Base-Backbone interact. energy: 0.716
local terms energy: -155.844520
where:
bonds (distance) C4'-P energy: -25.107
bonds (distance) P-C4' energy: -31.040
flat angles C4'-P-C4' energy: -28.264
flat angles P-C4'-P energy: -21.687
tors. eta vs tors. theta energy: -49.747
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: 2
=====================================
Write number: 388
Temperature: 1.050000
Total energy: -537.555423 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.555423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.208432 (E_RNA)
where:
Base-Base interactions energy: -388.998
where: short stacking energy: -150.720
Base-Backbone interact. energy: -0.001
local terms energy: -149.208913
where:
bonds (distance) C4'-P energy: -22.141
bonds (distance) P-C4' energy: -25.277
flat angles C4'-P-C4' energy: -30.852
flat angles P-C4'-P energy: -23.273
tors. eta vs tors. theta energy: -47.666
Dist. restrs. and SS energy: 0.653 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 388
Temperature: 1.100000
Total energy: -524.430951 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.430951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.632469 (E_RNA)
where:
Base-Base interactions energy: -379.139
where: short stacking energy: -143.009
Base-Backbone interact. energy: -0.269
local terms energy: -145.470446
where:
bonds (distance) C4'-P energy: -24.717
bonds (distance) P-C4' energy: -27.435
flat angles C4'-P-C4' energy: -24.660
flat angles P-C4'-P energy: -24.466
tors. eta vs tors. theta energy: -44.192
Dist. restrs. and SS energy: 0.202 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.246 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 388
Temperature: 1.150000
Total energy: -523.826407 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.826407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.145429 (E_RNA)
where:
Base-Base interactions energy: -374.755
where: short stacking energy: -147.817
Base-Backbone interact. energy: -0.001
local terms energy: -149.388807
where:
bonds (distance) C4'-P energy: -28.520
bonds (distance) P-C4' energy: -30.041
flat angles C4'-P-C4' energy: -22.949
flat angles P-C4'-P energy: -22.519
tors. eta vs tors. theta energy: -45.360
Dist. restrs. and SS energy: 0.319 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 388
Temperature: 1.200000
Total energy: -513.901137 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.901137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.356362 (E_RNA)
where:
Base-Base interactions energy: -364.415
where: short stacking energy: -142.192
Base-Backbone interact. energy: -0.033
local terms energy: -150.123684
where:
bonds (distance) C4'-P energy: -25.615
bonds (distance) P-C4' energy: -26.815
flat angles C4'-P-C4' energy: -33.115
flat angles P-C4'-P energy: -19.167
tors. eta vs tors. theta energy: -45.412
Dist. restrs. and SS energy: 0.455 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.216 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 388
Temperature: 1.250000
Total energy: -504.842320 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.842320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.143018 (E_RNA)
where:
Base-Base interactions energy: -363.662
where: short stacking energy: -139.069
Base-Backbone interact. energy: -0.269
local terms energy: -141.667544
where:
bonds (distance) C4'-P energy: -23.970
bonds (distance) P-C4' energy: -26.122
flat angles C4'-P-C4' energy: -27.048
flat angles P-C4'-P energy: -18.549
tors. eta vs tors. theta energy: -45.978
Dist. restrs. and SS energy: 0.301 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.456 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 388
Temperature: 1.300000
Total energy: -432.126278 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -432.126278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -432.829666 (E_RNA)
where:
Base-Base interactions energy: -311.181
where: short stacking energy: -115.657
Base-Backbone interact. energy: 1.461
local terms energy: -123.110111
where:
bonds (distance) C4'-P energy: -20.811
bonds (distance) P-C4' energy: -25.941
flat angles C4'-P-C4' energy: -26.652
flat angles P-C4'-P energy: -21.598
tors. eta vs tors. theta energy: -28.108
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: 10
=====================================
Write number: 388
Temperature: 1.350000
Total energy: -443.099994 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -443.099994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -445.443061 (E_RNA)
where:
Base-Base interactions energy: -320.673
where: short stacking energy: -125.816
Base-Backbone interact. energy: 2.331
local terms energy: -127.100618
where:
bonds (distance) C4'-P energy: -25.771
bonds (distance) P-C4' energy: -21.600
flat angles C4'-P-C4' energy: -26.741
flat angles P-C4'-P energy: -16.843
tors. eta vs tors. theta energy: -36.144
Dist. restrs. and SS energy: 2.343 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 389
Temperature: 0.900000
Total energy: -565.348402 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.348402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.603544 (E_RNA)
where:
Base-Base interactions energy: -408.353
where: short stacking energy: -166.485
Base-Backbone interact. energy: -0.001
local terms energy: -157.249516
where:
bonds (distance) C4'-P energy: -23.577
bonds (distance) P-C4' energy: -26.907
flat angles C4'-P-C4' energy: -32.903
flat angles P-C4'-P energy: -23.354
tors. eta vs tors. theta energy: -50.508
Dist. restrs. and SS energy: 0.255 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 389
Temperature: 0.950000
Total energy: -561.181288 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.181288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.552344 (E_RNA)
where:
Base-Base interactions energy: -396.689
where: short stacking energy: -157.316
Base-Backbone interact. energy: -0.002
local terms energy: -164.862137
where:
bonds (distance) C4'-P energy: -24.733
bonds (distance) P-C4' energy: -33.406
flat angles C4'-P-C4' energy: -32.539
flat angles P-C4'-P energy: -23.967
tors. eta vs tors. theta energy: -50.217
Dist. restrs. and SS energy: 0.371 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 389
Temperature: 1.000000
Total energy: -546.207691 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.207691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.255908 (E_RNA)
where:
Base-Base interactions energy: -387.834
where: short stacking energy: -151.228
Base-Backbone interact. energy: 0.783
local terms energy: -159.241364
where:
bonds (distance) C4'-P energy: -28.670
bonds (distance) P-C4' energy: -28.651
flat angles C4'-P-C4' energy: -29.652
flat angles P-C4'-P energy: -25.090
tors. eta vs tors. theta energy: -47.179
Dist. restrs. and SS energy: 0.048 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.037 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 389
Temperature: 1.050000
Total energy: -527.038631 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.038631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.279519 (E_RNA)
where:
Base-Base interactions energy: -380.388
where: short stacking energy: -146.270
Base-Backbone interact. energy: -0.254
local terms energy: -147.194569
where:
bonds (distance) C4'-P energy: -26.242
bonds (distance) P-C4' energy: -23.060
flat angles C4'-P-C4' energy: -30.063
flat angles P-C4'-P energy: -22.333
tors. eta vs tors. theta energy: -45.496
Dist. restrs. and SS energy: 0.241 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.557 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 389
Temperature: 1.100000
Total energy: -533.754781 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.754781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.792458 (E_RNA)
where:
Base-Base interactions energy: -382.828
where: short stacking energy: -149.350
Base-Backbone interact. energy: -0.925
local terms energy: -150.305664
where:
bonds (distance) C4'-P energy: -24.106
bonds (distance) P-C4' energy: -26.137
flat angles C4'-P-C4' energy: -28.117
flat angles P-C4'-P energy: -24.437
tors. eta vs tors. theta energy: -47.508
Dist. restrs. and SS energy: 0.038 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.266 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 389
Temperature: 1.150000
Total energy: -531.528717 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.528717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.569450 (E_RNA)
where:
Base-Base interactions energy: -375.748
where: short stacking energy: -141.784
Base-Backbone interact. energy: -0.353
local terms energy: -155.467702
where:
bonds (distance) C4'-P energy: -26.652
bonds (distance) P-C4' energy: -27.550
flat angles C4'-P-C4' energy: -32.368
flat angles P-C4'-P energy: -22.342
tors. eta vs tors. theta energy: -46.557
Dist. restrs. and SS energy: 0.041 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 389
Temperature: 1.200000
Total energy: -514.395492 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.395492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.775057 (E_RNA)
where:
Base-Base interactions energy: -374.486
where: short stacking energy: -146.637
Base-Backbone interact. energy: -0.006
local terms energy: -141.221412
where:
bonds (distance) C4'-P energy: -25.159
bonds (distance) P-C4' energy: -17.937
flat angles C4'-P-C4' energy: -31.002
flat angles P-C4'-P energy: -23.171
tors. eta vs tors. theta energy: -43.953
Dist. restrs. and SS energy: 0.380 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.939 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 389
Temperature: 1.250000
Total energy: -509.264834 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.264834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.511204 (E_RNA)
where:
Base-Base interactions energy: -361.769
where: short stacking energy: -135.295
Base-Backbone interact. energy: -0.049
local terms energy: -151.606296
where:
bonds (distance) C4'-P energy: -24.161
bonds (distance) P-C4' energy: -33.091
flat angles C4'-P-C4' energy: -30.662
flat angles P-C4'-P energy: -18.867
tors. eta vs tors. theta energy: -44.826
Dist. restrs. and SS energy: 0.246 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.913 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 389
Temperature: 1.300000
Total energy: -417.094670 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -417.094670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -421.121226 (E_RNA)
where:
Base-Base interactions energy: -308.276
where: short stacking energy: -105.871
Base-Backbone interact. energy: -0.159
local terms energy: -113.955080
where:
bonds (distance) C4'-P energy: -25.261
bonds (distance) P-C4' energy: -16.664
flat angles C4'-P-C4' energy: -22.395
flat angles P-C4'-P energy: -23.556
tors. eta vs tors. theta energy: -26.079
Dist. restrs. and SS energy: 4.027 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.269 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 389
Temperature: 1.350000
Total energy: -442.920083 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -442.920083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -444.689230 (E_RNA)
where:
Base-Base interactions energy: -322.194
where: short stacking energy: -132.331
Base-Backbone interact. energy: 0.634
local terms energy: -124.101875
where:
bonds (distance) C4'-P energy: -18.673
bonds (distance) P-C4' energy: -30.152
flat angles C4'-P-C4' energy: -21.320
flat angles P-C4'-P energy: -20.241
tors. eta vs tors. theta energy: -33.716
Dist. restrs. and SS energy: 1.769 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.972 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 390
Temperature: 0.900000
Total energy: -559.275851 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.275851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.881154 (E_RNA)
where:
Base-Base interactions energy: -403.734
where: short stacking energy: -163.129
Base-Backbone interact. energy: -0.001
local terms energy: -156.145750
where:
bonds (distance) C4'-P energy: -26.142
bonds (distance) P-C4' energy: -25.090
flat angles C4'-P-C4' energy: -29.880
flat angles P-C4'-P energy: -26.497
tors. eta vs tors. theta energy: -48.537
Dist. restrs. and SS energy: 0.605 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 390
Temperature: 0.950000
Total energy: -555.457060 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.457060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.643940 (E_RNA)
where:
Base-Base interactions energy: -392.798
where: short stacking energy: -149.853
Base-Backbone interact. energy: -0.281
local terms energy: -162.565307
where:
bonds (distance) C4'-P energy: -21.224
bonds (distance) P-C4' energy: -31.435
flat angles C4'-P-C4' energy: -34.632
flat angles P-C4'-P energy: -28.273
tors. eta vs tors. theta energy: -47.001
Dist. restrs. and SS energy: 0.187 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 390
Temperature: 1.000000
Total energy: -540.610306 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.610306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.898993 (E_RNA)
where:
Base-Base interactions energy: -390.256
where: short stacking energy: -155.315
Base-Backbone interact. energy: -0.042
local terms energy: -152.776550
where:
bonds (distance) C4'-P energy: -20.978
bonds (distance) P-C4' energy: -31.270
flat angles C4'-P-C4' energy: -34.368
flat angles P-C4'-P energy: -20.964
tors. eta vs tors. theta energy: -45.196
Dist. restrs. and SS energy: 0.289 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.175 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 390
Temperature: 1.050000
Total energy: -545.695339 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.695339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.756031 (E_RNA)
where:
Base-Base interactions energy: -390.253
where: short stacking energy: -155.988
Base-Backbone interact. energy: -0.004
local terms energy: -155.499057
where:
bonds (distance) C4'-P energy: -26.031
bonds (distance) P-C4' energy: -25.656
flat angles C4'-P-C4' energy: -33.730
flat angles P-C4'-P energy: -22.265
tors. eta vs tors. theta energy: -47.817
Dist. restrs. and SS energy: 0.061 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 390
Temperature: 1.100000
Total energy: -525.449558 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.449558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.984875 (E_RNA)
where:
Base-Base interactions energy: -385.485
where: short stacking energy: -147.410
Base-Backbone interact. energy: -0.005
local terms energy: -140.864475
where:
bonds (distance) C4'-P energy: -19.648
bonds (distance) P-C4' energy: -23.258
flat angles C4'-P-C4' energy: -29.668
flat angles P-C4'-P energy: -20.500
tors. eta vs tors. theta energy: -47.791
Dist. restrs. and SS energy: 0.535 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.369 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 390
Temperature: 1.150000
Total energy: -535.195343 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.195343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.430851 (E_RNA)
where:
Base-Base interactions energy: -382.735
where: short stacking energy: -149.266
Base-Backbone interact. energy: -0.165
local terms energy: -153.770477
where:
bonds (distance) C4'-P energy: -27.449
bonds (distance) P-C4' energy: -25.588
flat angles C4'-P-C4' energy: -27.496
flat angles P-C4'-P energy: -23.769
tors. eta vs tors. theta energy: -49.467
Dist. restrs. and SS energy: 0.236 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.239 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 390
Temperature: 1.200000
Total energy: -514.197450 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.197450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.956977 (E_RNA)
where:
Base-Base interactions energy: -373.364
where: short stacking energy: -143.915
Base-Backbone interact. energy: -0.495
local terms energy: -141.266940
where:
bonds (distance) C4'-P energy: -22.534
bonds (distance) P-C4' energy: -25.076
flat angles C4'-P-C4' energy: -31.438
flat angles P-C4'-P energy: -15.412
tors. eta vs tors. theta energy: -46.808
Dist. restrs. and SS energy: 0.760 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.169 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 390
Temperature: 1.250000
Total energy: -514.959795 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.959795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.357195 (E_RNA)
where:
Base-Base interactions energy: -377.304
where: short stacking energy: -145.012
Base-Backbone interact. energy: -0.280
local terms energy: -137.773794
where:
bonds (distance) C4'-P energy: -16.491
bonds (distance) P-C4' energy: -27.566
flat angles C4'-P-C4' energy: -30.033
flat angles P-C4'-P energy: -20.212
tors. eta vs tors. theta energy: -43.472
Dist. restrs. and SS energy: 0.397 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 390
Temperature: 1.300000
Total energy: -448.237603 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -448.237603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -450.832321 (E_RNA)
where:
Base-Base interactions energy: -320.477
where: short stacking energy: -124.632
Base-Backbone interact. energy: 1.288
local terms energy: -133.185041
where:
bonds (distance) C4'-P energy: -24.220
bonds (distance) P-C4' energy: -31.891
flat angles C4'-P-C4' energy: -25.454
flat angles P-C4'-P energy: -14.830
tors. eta vs tors. theta energy: -36.790
Dist. restrs. and SS energy: 2.595 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.541 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 390
Temperature: 1.350000
Total energy: -424.107307 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -424.107307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -425.072574 (E_RNA)
where:
Base-Base interactions energy: -309.361
where: short stacking energy: -112.566
Base-Backbone interact. energy: -0.671
local terms energy: -115.039961
where:
bonds (distance) C4'-P energy: -14.738
bonds (distance) P-C4' energy: -29.499
flat angles C4'-P-C4' energy: -24.188
flat angles P-C4'-P energy: -16.947
tors. eta vs tors. theta energy: -29.668
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: 7
=====================================
Write number: 391
Temperature: 0.900000
Total energy: -565.383088 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.383088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.427596 (E_RNA)
where:
Base-Base interactions energy: -410.598
where: short stacking energy: -167.014
Base-Backbone interact. energy: -0.001
local terms energy: -155.914129
where:
bonds (distance) C4'-P energy: -25.692
bonds (distance) P-C4' energy: -26.921
flat angles C4'-P-C4' energy: -31.100
flat angles P-C4'-P energy: -22.734
tors. eta vs tors. theta energy: -49.468
Dist. restrs. and SS energy: 0.045 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.085 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 391
Temperature: 0.950000
Total energy: -548.867822 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.867822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.142618 (E_RNA)
where:
Base-Base interactions energy: -382.063
where: short stacking energy: -152.107
Base-Backbone interact. energy: -0.006
local terms energy: -167.173936
where:
bonds (distance) C4'-P energy: -28.364
bonds (distance) P-C4' energy: -30.707
flat angles C4'-P-C4' energy: -32.876
flat angles P-C4'-P energy: -26.490
tors. eta vs tors. theta energy: -48.738
Dist. restrs. and SS energy: 0.275 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.100 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 391
Temperature: 1.000000
Total energy: -552.679217 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.679217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.570090 (E_RNA)
where:
Base-Base interactions energy: -387.008
where: short stacking energy: -154.122
Base-Backbone interact. energy: -0.005
local terms energy: -166.557003
where:
bonds (distance) C4'-P energy: -30.458
bonds (distance) P-C4' energy: -29.101
flat angles C4'-P-C4' energy: -33.028
flat angles P-C4'-P energy: -25.284
tors. eta vs tors. theta energy: -48.686
Dist. restrs. and SS energy: 0.891 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 391
Temperature: 1.050000
Total energy: -538.139457 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.139457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.411486 (E_RNA)
where:
Base-Base interactions energy: -376.440
where: short stacking energy: -145.198
Base-Backbone interact. energy: -0.000
local terms energy: -162.169940
where:
bonds (distance) C4'-P energy: -28.123
bonds (distance) P-C4' energy: -30.467
flat angles C4'-P-C4' energy: -34.706
flat angles P-C4'-P energy: -24.711
tors. eta vs tors. theta energy: -44.162
Dist. restrs. and SS energy: 0.272 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.199 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 391
Temperature: 1.100000
Total energy: -528.517467 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.517467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.343448 (E_RNA)
where:
Base-Base interactions energy: -383.535
where: short stacking energy: -153.323
Base-Backbone interact. energy: -0.237
local terms energy: -145.905872
where:
bonds (distance) C4'-P energy: -23.320
bonds (distance) P-C4' energy: -29.490
flat angles C4'-P-C4' energy: -30.155
flat angles P-C4'-P energy: -17.145
tors. eta vs tors. theta energy: -45.795
Dist. restrs. and SS energy: 0.826 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.334 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 391
Temperature: 1.150000
Total energy: -524.844504 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.844504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.021155 (E_RNA)
where:
Base-Base interactions energy: -382.512
where: short stacking energy: -148.099
Base-Backbone interact. energy: -0.001
local terms energy: -142.507813
where:
bonds (distance) C4'-P energy: -23.892
bonds (distance) P-C4' energy: -26.680
flat angles C4'-P-C4' energy: -27.200
flat angles P-C4'-P energy: -17.888
tors. eta vs tors. theta energy: -46.849
Dist. restrs. and SS energy: 0.177 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 391
Temperature: 1.200000
Total energy: -517.776793 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.776793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.133861 (E_RNA)
where:
Base-Base interactions energy: -371.177
where: short stacking energy: -137.531
Base-Backbone interact. energy: -0.003
local terms energy: -146.954030
where:
bonds (distance) C4'-P energy: -24.879
bonds (distance) P-C4' energy: -28.100
flat angles C4'-P-C4' energy: -26.703
flat angles P-C4'-P energy: -23.546
tors. eta vs tors. theta energy: -43.727
Dist. restrs. and SS energy: 0.357 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 391
Temperature: 1.250000
Total energy: -496.103559 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -496.103559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -496.366065 (E_RNA)
where:
Base-Base interactions energy: -365.159
where: short stacking energy: -140.774
Base-Backbone interact. energy: -0.013
local terms energy: -133.307659
where:
bonds (distance) C4'-P energy: -19.064
bonds (distance) P-C4' energy: -22.932
flat angles C4'-P-C4' energy: -28.114
flat angles P-C4'-P energy: -16.228
tors. eta vs tors. theta energy: -46.970
Dist. restrs. and SS energy: 0.263 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.113 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 391
Temperature: 1.300000
Total energy: -465.440277 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -465.440277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -467.207537 (E_RNA)
where:
Base-Base interactions energy: -349.860
where: short stacking energy: -127.732
Base-Backbone interact. energy: 3.016
local terms energy: -120.363018
where:
bonds (distance) C4'-P energy: -23.610
bonds (distance) P-C4' energy: -19.631
flat angles C4'-P-C4' energy: -23.716
flat angles P-C4'-P energy: -22.783
tors. eta vs tors. theta energy: -30.623
Dist. restrs. and SS energy: 1.767 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 391
Temperature: 1.350000
Total energy: -422.417085 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -422.417085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -423.986362 (E_RNA)
where:
Base-Base interactions energy: -304.269
where: short stacking energy: -116.596
Base-Backbone interact. energy: -0.864
local terms energy: -118.852969
where:
bonds (distance) C4'-P energy: -26.214
bonds (distance) P-C4' energy: -21.961
flat angles C4'-P-C4' energy: -22.653
flat angles P-C4'-P energy: -16.384
tors. eta vs tors. theta energy: -31.640
Dist. restrs. and SS energy: 1.569 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 392
Temperature: 0.900000
Total energy: -565.625670 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.625670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.756275 (E_RNA)
where:
Base-Base interactions energy: -397.002
where: short stacking energy: -158.155
Base-Backbone interact. energy: -0.002
local terms energy: -168.753161
where:
bonds (distance) C4'-P energy: -30.349
bonds (distance) P-C4' energy: -30.703
flat angles C4'-P-C4' energy: -34.124
flat angles P-C4'-P energy: -25.170
tors. eta vs tors. theta energy: -48.407
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: 5
=====================================
Write number: 392
Temperature: 0.950000
Total energy: -547.943180 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.943180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.283667 (E_RNA)
where:
Base-Base interactions energy: -397.526
where: short stacking energy: -159.409
Base-Backbone interact. energy: -0.007
local terms energy: -156.994890
where:
bonds (distance) C4'-P energy: -27.701
bonds (distance) P-C4' energy: -28.562
flat angles C4'-P-C4' energy: -26.777
flat angles P-C4'-P energy: -24.203
tors. eta vs tors. theta energy: -49.752
Dist. restrs. and SS energy: 0.340 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 6.245 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 392
Temperature: 1.000000
Total energy: -551.869711 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.869711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.328483 (E_RNA)
where:
Base-Base interactions energy: -396.188
where: short stacking energy: -153.480
Base-Backbone interact. energy: -0.002
local terms energy: -156.138014
where:
bonds (distance) C4'-P energy: -26.218
bonds (distance) P-C4' energy: -24.602
flat angles C4'-P-C4' energy: -30.754
flat angles P-C4'-P energy: -24.743
tors. eta vs tors. theta energy: -49.820
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: 1
=====================================
Write number: 392
Temperature: 1.050000
Total energy: -551.114257 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.114257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.292113 (E_RNA)
where:
Base-Base interactions energy: -386.335
where: short stacking energy: -147.791
Base-Backbone interact. energy: -0.004
local terms energy: -164.952342
where:
bonds (distance) C4'-P energy: -28.536
bonds (distance) P-C4' energy: -27.772
flat angles C4'-P-C4' energy: -33.400
flat angles P-C4'-P energy: -23.017
tors. eta vs tors. theta energy: -52.227
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: 2
=====================================
Write number: 392
Temperature: 1.100000
Total energy: -537.269131 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.269131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.362335 (E_RNA)
where:
Base-Base interactions energy: -384.334
where: short stacking energy: -152.646
Base-Backbone interact. energy: -0.001
local terms energy: -153.232976
where:
bonds (distance) C4'-P energy: -24.230
bonds (distance) P-C4' energy: -24.399
flat angles C4'-P-C4' energy: -30.776
flat angles P-C4'-P energy: -25.031
tors. eta vs tors. theta energy: -48.797
Dist. restrs. and SS energy: 0.093 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.205 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 392
Temperature: 1.150000
Total energy: -525.340691 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.340691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.653785 (E_RNA)
where:
Base-Base interactions energy: -378.407
where: short stacking energy: -142.558
Base-Backbone interact. energy: -0.001
local terms energy: -150.588403
where:
bonds (distance) C4'-P energy: -26.186
bonds (distance) P-C4' energy: -23.518
flat angles C4'-P-C4' energy: -28.942
flat angles P-C4'-P energy: -25.394
tors. eta vs tors. theta energy: -46.549
Dist. restrs. and SS energy: 0.313 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.343 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 392
Temperature: 1.200000
Total energy: -509.187810 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.187810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.504175 (E_RNA)
where:
Base-Base interactions energy: -363.622
where: short stacking energy: -142.291
Base-Backbone interact. energy: -0.126
local terms energy: -148.931312
where:
bonds (distance) C4'-P energy: -22.210
bonds (distance) P-C4' energy: -24.688
flat angles C4'-P-C4' energy: -31.561
flat angles P-C4'-P energy: -23.227
tors. eta vs tors. theta energy: -47.245
Dist. restrs. and SS energy: 0.316 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.176 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 392
Temperature: 1.250000
Total energy: -492.845854 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -492.845854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -493.688734 (E_RNA)
where:
Base-Base interactions energy: -353.759
where: short stacking energy: -134.979
Base-Backbone interact. energy: -0.062
local terms energy: -139.868140
where:
bonds (distance) C4'-P energy: -24.974
bonds (distance) P-C4' energy: -26.546
flat angles C4'-P-C4' energy: -23.765
flat angles P-C4'-P energy: -21.830
tors. eta vs tors. theta energy: -42.753
Dist. restrs. and SS energy: 0.843 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 392
Temperature: 1.300000
Total energy: -414.859026 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -414.859026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -421.117438 (E_RNA)
where:
Base-Base interactions energy: -305.914
where: short stacking energy: -110.647
Base-Backbone interact. energy: 0.042
local terms energy: -115.246381
where:
bonds (distance) C4'-P energy: -15.786
bonds (distance) P-C4' energy: -28.659
flat angles C4'-P-C4' energy: -28.919
flat angles P-C4'-P energy: -16.880
tors. eta vs tors. theta energy: -25.003
Dist. restrs. and SS energy: 6.258 (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: 10
=====================================
Write number: 392
Temperature: 1.350000
Total energy: -443.399105 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -443.399105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -444.120731 (E_RNA)
where:
Base-Base interactions energy: -330.821
where: short stacking energy: -122.237
Base-Backbone interact. energy: -0.134
local terms energy: -113.166406
where:
bonds (distance) C4'-P energy: -19.216
bonds (distance) P-C4' energy: -16.036
flat angles C4'-P-C4' energy: -20.408
flat angles P-C4'-P energy: -23.157
tors. eta vs tors. theta energy: -34.350
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: 1, replica: 7
=====================================
Write number: 393
Temperature: 0.900000
Total energy: -568.237877 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -568.237877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -568.490073 (E_RNA)
where:
Base-Base interactions energy: -402.836
where: short stacking energy: -165.253
Base-Backbone interact. energy: -0.009
local terms energy: -165.992157
where:
bonds (distance) C4'-P energy: -29.468
bonds (distance) P-C4' energy: -28.346
flat angles C4'-P-C4' energy: -31.750
flat angles P-C4'-P energy: -24.374
tors. eta vs tors. theta energy: -52.055
Dist. restrs. and SS energy: 0.252 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.347 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 393
Temperature: 0.950000
Total energy: -538.375144 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.375144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.618452 (E_RNA)
where:
Base-Base interactions energy: -384.148
where: short stacking energy: -144.108
Base-Backbone interact. energy: -0.575
local terms energy: -155.653485
where:
bonds (distance) C4'-P energy: -29.435
bonds (distance) P-C4' energy: -27.515
flat angles C4'-P-C4' energy: -34.514
flat angles P-C4'-P energy: -19.069
tors. eta vs tors. theta energy: -45.121
Dist. restrs. and SS energy: 0.243 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.758 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 393
Temperature: 1.000000
Total energy: -543.009292 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.009292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.237039 (E_RNA)
where:
Base-Base interactions energy: -394.662
where: short stacking energy: -159.372
Base-Backbone interact. energy: -0.044
local terms energy: -149.545970
where:
bonds (distance) C4'-P energy: -26.244
bonds (distance) P-C4' energy: -22.765
flat angles C4'-P-C4' energy: -30.725
flat angles P-C4'-P energy: -22.570
tors. eta vs tors. theta energy: -47.242
Dist. restrs. and SS energy: 0.228 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.015 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 393
Temperature: 1.050000
Total energy: -546.192609 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.192609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.289483 (E_RNA)
where:
Base-Base interactions energy: -387.864
where: short stacking energy: -154.980
Base-Backbone interact. energy: -0.787
local terms energy: -157.638693
where:
bonds (distance) C4'-P energy: -29.487
bonds (distance) P-C4' energy: -29.146
flat angles C4'-P-C4' energy: -26.638
flat angles P-C4'-P energy: -27.184
tors. eta vs tors. theta energy: -45.184
Dist. restrs. and SS energy: 0.097 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 393
Temperature: 1.100000
Total energy: -530.570813 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.570813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.779013 (E_RNA)
where:
Base-Base interactions energy: -382.049
where: short stacking energy: -148.216
Base-Backbone interact. energy: -0.004
local terms energy: -149.062759
where:
bonds (distance) C4'-P energy: -27.547
bonds (distance) P-C4' energy: -25.295
flat angles C4'-P-C4' energy: -30.034
flat angles P-C4'-P energy: -19.038
tors. eta vs tors. theta energy: -47.149
Dist. restrs. and SS energy: 0.208 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.337 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 393
Temperature: 1.150000
Total energy: -527.573757 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.573757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.077312 (E_RNA)
where:
Base-Base interactions energy: -375.983
where: short stacking energy: -146.992
Base-Backbone interact. energy: -0.267
local terms energy: -151.827322
where:
bonds (distance) C4'-P energy: -30.142
bonds (distance) P-C4' energy: -26.790
flat angles C4'-P-C4' energy: -29.177
flat angles P-C4'-P energy: -19.792
tors. eta vs tors. theta energy: -45.926
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: 9
=====================================
Write number: 393
Temperature: 1.200000
Total energy: -513.064445 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.064445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.470023 (E_RNA)
where:
Base-Base interactions energy: -359.814
where: short stacking energy: -143.250
Base-Backbone interact. energy: -0.063
local terms energy: -155.029417
where:
bonds (distance) C4'-P energy: -25.860
bonds (distance) P-C4' energy: -31.668
flat angles C4'-P-C4' energy: -28.404
flat angles P-C4'-P energy: -22.462
tors. eta vs tors. theta energy: -46.636
Dist. restrs. and SS energy: 0.406 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.436 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 393
Temperature: 1.250000
Total energy: -491.088693 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -491.088693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -491.470319 (E_RNA)
where:
Base-Base interactions energy: -373.865
where: short stacking energy: -146.914
Base-Backbone interact. energy: -0.597
local terms energy: -117.008042
where:
bonds (distance) C4'-P energy: -23.007
bonds (distance) P-C4' energy: -14.041
flat angles C4'-P-C4' energy: -26.330
flat angles P-C4'-P energy: -9.428
tors. eta vs tors. theta energy: -44.203
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: 8
=====================================
Write number: 393
Temperature: 1.300000
Total energy: -424.105651 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -424.105651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -425.591949 (E_RNA)
where:
Base-Base interactions energy: -302.682
where: short stacking energy: -107.720
Base-Backbone interact. energy: 6.076
local terms energy: -128.986209
where:
bonds (distance) C4'-P energy: -25.667
bonds (distance) P-C4' energy: -29.375
flat angles C4'-P-C4' energy: -25.663
flat angles P-C4'-P energy: -17.169
tors. eta vs tors. theta energy: -31.112
Dist. restrs. and SS energy: 1.486 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 393
Temperature: 1.350000
Total energy: -447.682544 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -447.682544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -452.816157 (E_RNA)
where:
Base-Base interactions energy: -337.468
where: short stacking energy: -121.047
Base-Backbone interact. energy: 0.823
local terms energy: -116.171014
where:
bonds (distance) C4'-P energy: -20.026
bonds (distance) P-C4' energy: -16.215
flat angles C4'-P-C4' energy: -26.986
flat angles P-C4'-P energy: -21.158
tors. eta vs tors. theta energy: -31.786
Dist. restrs. and SS energy: 5.134 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 394
Temperature: 0.900000
Total energy: -564.236287 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -564.236287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -564.417049 (E_RNA)
where:
Base-Base interactions energy: -405.511
where: short stacking energy: -158.643
Base-Backbone interact. energy: -0.042
local terms energy: -158.863880
where:
bonds (distance) C4'-P energy: -24.913
bonds (distance) P-C4' energy: -24.248
flat angles C4'-P-C4' energy: -32.088
flat angles P-C4'-P energy: -28.154
tors. eta vs tors. theta energy: -49.461
Dist. restrs. and SS energy: 0.181 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 394
Temperature: 0.950000
Total energy: -549.612532 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.612532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.794802 (E_RNA)
where:
Base-Base interactions energy: -398.438
where: short stacking energy: -158.657
Base-Backbone interact. energy: -0.003
local terms energy: -153.795783
where:
bonds (distance) C4'-P energy: -26.047
bonds (distance) P-C4' energy: -25.097
flat angles C4'-P-C4' energy: -32.346
flat angles P-C4'-P energy: -22.518
tors. eta vs tors. theta energy: -47.788
Dist. restrs. and SS energy: 0.182 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.442 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 394
Temperature: 1.000000
Total energy: -542.684360 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.684360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.177845 (E_RNA)
where:
Base-Base interactions energy: -387.242
where: short stacking energy: -153.118
Base-Backbone interact. energy: -0.003
local terms energy: -156.065676
where:
bonds (distance) C4'-P energy: -29.773
bonds (distance) P-C4' energy: -26.749
flat angles C4'-P-C4' energy: -31.453
flat angles P-C4'-P energy: -17.686
tors. eta vs tors. theta energy: -50.404
Dist. restrs. and SS energy: 0.493 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.133 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 394
Temperature: 1.050000
Total energy: -535.185050 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.185050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.320578 (E_RNA)
where:
Base-Base interactions energy: -382.467
where: short stacking energy: -146.893
Base-Backbone interact. energy: 2.848
local terms energy: -155.893886
where:
bonds (distance) C4'-P energy: -25.888
bonds (distance) P-C4' energy: -27.518
flat angles C4'-P-C4' energy: -32.956
flat angles P-C4'-P energy: -24.301
tors. eta vs tors. theta energy: -45.230
Dist. restrs. and SS energy: 0.136 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.192 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 394
Temperature: 1.100000
Total energy: -542.190122 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.190122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.651750 (E_RNA)
where:
Base-Base interactions energy: -384.619
where: short stacking energy: -152.237
Base-Backbone interact. energy: -0.002
local terms energy: -158.030985
where:
bonds (distance) C4'-P energy: -28.090
bonds (distance) P-C4' energy: -29.317
flat angles C4'-P-C4' energy: -27.907
flat angles P-C4'-P energy: -25.898
tors. eta vs tors. theta energy: -46.819
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: 2
=====================================
Write number: 394
Temperature: 1.150000
Total energy: -534.359665 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.359665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.599780 (E_RNA)
where:
Base-Base interactions energy: -377.431
where: short stacking energy: -146.025
Base-Backbone interact. energy: -0.076
local terms energy: -157.093115
where:
bonds (distance) C4'-P energy: -28.080
bonds (distance) P-C4' energy: -29.467
flat angles C4'-P-C4' energy: -24.721
flat angles P-C4'-P energy: -26.619
tors. eta vs tors. theta energy: -48.206
Dist. restrs. and SS energy: 0.240 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 394
Temperature: 1.200000
Total energy: -522.132573 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.132573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.405037 (E_RNA)
where:
Base-Base interactions energy: -371.516
where: short stacking energy: -144.359
Base-Backbone interact. energy: -0.117
local terms energy: -150.772976
where:
bonds (distance) C4'-P energy: -26.918
bonds (distance) P-C4' energy: -22.283
flat angles C4'-P-C4' energy: -30.154
flat angles P-C4'-P energy: -25.359
tors. eta vs tors. theta energy: -46.060
Dist. restrs. and SS energy: 0.272 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 394
Temperature: 1.250000
Total energy: -493.365074 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -493.365074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -494.270240 (E_RNA)
where:
Base-Base interactions energy: -352.770
where: short stacking energy: -135.255
Base-Backbone interact. energy: -0.074
local terms energy: -141.426018
where:
bonds (distance) C4'-P energy: -25.328
bonds (distance) P-C4' energy: -22.447
flat angles C4'-P-C4' energy: -28.831
flat angles P-C4'-P energy: -21.100
tors. eta vs tors. theta energy: -43.721
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: 9, replica: 10
=====================================
Write number: 394
Temperature: 1.300000
Total energy: -451.704793 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -451.704793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -453.239526 (E_RNA)
where:
Base-Base interactions energy: -330.681
where: short stacking energy: -123.307
Base-Backbone interact. energy: -0.257
local terms energy: -122.653731
where:
bonds (distance) C4'-P energy: -28.363
bonds (distance) P-C4' energy: -25.899
flat angles C4'-P-C4' energy: -25.096
flat angles P-C4'-P energy: -11.986
tors. eta vs tors. theta energy: -31.310
Dist. restrs. and SS energy: 1.535 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.352 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 394
Temperature: 1.350000
Total energy: -411.939760 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -411.939760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -415.038126 (E_RNA)
where:
Base-Base interactions energy: -292.517
where: short stacking energy: -109.047
Base-Backbone interact. energy: 5.538
local terms energy: -128.059255
where:
bonds (distance) C4'-P energy: -21.685
bonds (distance) P-C4' energy: -27.510
flat angles C4'-P-C4' energy: -27.752
flat angles P-C4'-P energy: -18.754
tors. eta vs tors. theta energy: -32.360
Dist. restrs. and SS energy: 3.098 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 395
Temperature: 0.900000
Total energy: -563.657332 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.657332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.898181 (E_RNA)
where:
Base-Base interactions energy: -397.195
where: short stacking energy: -156.513
Base-Backbone interact. energy: -0.044
local terms energy: -166.729000
where:
bonds (distance) C4'-P energy: -32.113
bonds (distance) P-C4' energy: -29.630
flat angles C4'-P-C4' energy: -32.200
flat angles P-C4'-P energy: -24.978
tors. eta vs tors. theta energy: -47.808
Dist. restrs. and SS energy: 0.241 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.070 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 395
Temperature: 0.950000
Total energy: -554.594188 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.594188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.703069 (E_RNA)
where:
Base-Base interactions energy: -394.716
where: short stacking energy: -154.146
Base-Backbone interact. energy: -0.028
local terms energy: -159.959110
where:
bonds (distance) C4'-P energy: -27.113
bonds (distance) P-C4' energy: -31.095
flat angles C4'-P-C4' energy: -34.513
flat angles P-C4'-P energy: -19.586
tors. eta vs tors. theta energy: -47.653
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: 1
=====================================
Write number: 395
Temperature: 1.000000
Total energy: -552.016865 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.016865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.196130 (E_RNA)
where:
Base-Base interactions energy: -393.372
where: short stacking energy: -153.653
Base-Backbone interact. energy: -0.297
local terms energy: -158.527160
where:
bonds (distance) C4'-P energy: -26.736
bonds (distance) P-C4' energy: -29.353
flat angles C4'-P-C4' energy: -31.854
flat angles P-C4'-P energy: -23.345
tors. eta vs tors. theta energy: -47.240
Dist. restrs. and SS energy: 0.179 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 395
Temperature: 1.050000
Total energy: -533.756246 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.756246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.034520 (E_RNA)
where:
Base-Base interactions energy: -392.612
where: short stacking energy: -151.805
Base-Backbone interact. energy: -0.254
local terms energy: -141.217267
where:
bonds (distance) C4'-P energy: -19.381
bonds (distance) P-C4' energy: -25.846
flat angles C4'-P-C4' energy: -32.239
flat angles P-C4'-P energy: -18.815
tors. eta vs tors. theta energy: -44.935
Dist. restrs. and SS energy: 0.278 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.048 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 395
Temperature: 1.100000
Total energy: -530.637137 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.637137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.860092 (E_RNA)
where:
Base-Base interactions energy: -381.481
where: short stacking energy: -148.670
Base-Backbone interact. energy: -0.006
local terms energy: -149.373157
where:
bonds (distance) C4'-P energy: -24.110
bonds (distance) P-C4' energy: -21.509
flat angles C4'-P-C4' energy: -33.107
flat angles P-C4'-P energy: -22.802
tors. eta vs tors. theta energy: -47.844
Dist. restrs. and SS energy: 0.223 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 395
Temperature: 1.150000
Total energy: -529.307304 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.307304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.784654 (E_RNA)
where:
Base-Base interactions energy: -383.815
where: short stacking energy: -156.629
Base-Backbone interact. energy: -0.281
local terms energy: -145.783408
where:
bonds (distance) C4'-P energy: -25.775
bonds (distance) P-C4' energy: -20.607
flat angles C4'-P-C4' energy: -29.715
flat angles P-C4'-P energy: -23.570
tors. eta vs tors. theta energy: -46.116
Dist. restrs. and SS energy: 0.477 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.095 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 395
Temperature: 1.200000
Total energy: -514.072333 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.072333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.632442 (E_RNA)
where:
Base-Base interactions energy: -362.010
where: short stacking energy: -141.376
Base-Backbone interact. energy: -0.323
local terms energy: -152.298904
where:
bonds (distance) C4'-P energy: -26.159
bonds (distance) P-C4' energy: -29.408
flat angles C4'-P-C4' energy: -28.201
flat angles P-C4'-P energy: -22.873
tors. eta vs tors. theta energy: -45.658
Dist. restrs. and SS energy: 0.560 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 395
Temperature: 1.250000
Total energy: -502.309024 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.309024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.543923 (E_RNA)
where:
Base-Base interactions energy: -365.103
where: short stacking energy: -131.968
Base-Backbone interact. energy: -0.998
local terms energy: -136.443212
where:
bonds (distance) C4'-P energy: -27.713
bonds (distance) P-C4' energy: -26.352
flat angles C4'-P-C4' energy: -19.744
flat angles P-C4'-P energy: -20.994
tors. eta vs tors. theta energy: -41.640
Dist. restrs. and SS energy: 0.235 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 395
Temperature: 1.300000
Total energy: -454.485046 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -454.485046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -455.028459 (E_RNA)
where:
Base-Base interactions energy: -333.147
where: short stacking energy: -126.472
Base-Backbone interact. energy: -0.182
local terms energy: -121.753564
where:
bonds (distance) C4'-P energy: -19.631
bonds (distance) P-C4' energy: -28.290
flat angles C4'-P-C4' energy: -26.831
flat angles P-C4'-P energy: -11.806
tors. eta vs tors. theta energy: -35.195
Dist. restrs. and SS energy: 0.543 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.054 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 395
Temperature: 1.350000
Total energy: -446.598218 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -446.598218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -448.183167 (E_RNA)
where:
Base-Base interactions energy: -333.842
where: short stacking energy: -119.049
Base-Backbone interact. energy: -0.108
local terms energy: -114.233191
where:
bonds (distance) C4'-P energy: -11.679
bonds (distance) P-C4' energy: -21.002
flat angles C4'-P-C4' energy: -27.864
flat angles P-C4'-P energy: -17.434
tors. eta vs tors. theta energy: -36.255
Dist. restrs. and SS energy: 1.585 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 396
Temperature: 0.900000
Total energy: -553.507253 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.507253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.692414 (E_RNA)
where:
Base-Base interactions energy: -397.862
where: short stacking energy: -161.614
Base-Backbone interact. energy: -0.018
local terms energy: -158.388513
where:
bonds (distance) C4'-P energy: -26.620
bonds (distance) P-C4' energy: -26.647
flat angles C4'-P-C4' energy: -32.134
flat angles P-C4'-P energy: -23.767
tors. eta vs tors. theta energy: -49.220
Dist. restrs. and SS energy: 0.185 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.576 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 396
Temperature: 0.950000
Total energy: -546.602269 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.602269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.746276 (E_RNA)
where:
Base-Base interactions energy: -399.168
where: short stacking energy: -158.196
Base-Backbone interact. energy: -0.576
local terms energy: -147.002125
where:
bonds (distance) C4'-P energy: -16.258
bonds (distance) P-C4' energy: -31.133
flat angles C4'-P-C4' energy: -34.591
flat angles P-C4'-P energy: -17.719
tors. eta vs tors. theta energy: -47.302
Dist. restrs. and SS energy: 0.144 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 396
Temperature: 1.000000
Total energy: -562.825615 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.825615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.928216 (E_RNA)
where:
Base-Base interactions energy: -399.656
where: short stacking energy: -157.162
Base-Backbone interact. energy: -0.591
local terms energy: -162.681268
where:
bonds (distance) C4'-P energy: -23.303
bonds (distance) P-C4' energy: -31.077
flat angles C4'-P-C4' energy: -34.322
flat angles P-C4'-P energy: -24.021
tors. eta vs tors. theta energy: -49.958
Dist. restrs. and SS energy: 0.103 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 396
Temperature: 1.050000
Total energy: -537.409517 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.409517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.826230 (E_RNA)
where:
Base-Base interactions energy: -385.917
where: short stacking energy: -143.602
Base-Backbone interact. energy: -0.010
local terms energy: -154.226780
where:
bonds (distance) C4'-P energy: -22.286
bonds (distance) P-C4' energy: -31.042
flat angles C4'-P-C4' energy: -25.822
flat angles P-C4'-P energy: -26.614
tors. eta vs tors. theta energy: -48.463
Dist. restrs. and SS energy: 0.417 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.327 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 396
Temperature: 1.100000
Total energy: -526.666246 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.666246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.020487 (E_RNA)
where:
Base-Base interactions energy: -372.850
where: short stacking energy: -145.512
Base-Backbone interact. energy: -0.141
local terms energy: -154.029596
where:
bonds (distance) C4'-P energy: -28.112
bonds (distance) P-C4' energy: -25.198
flat angles C4'-P-C4' energy: -28.822
flat angles P-C4'-P energy: -24.378
tors. eta vs tors. theta energy: -47.521
Dist. restrs. and SS energy: 0.354 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 396
Temperature: 1.150000
Total energy: -527.981071 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.981071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.346663 (E_RNA)
where:
Base-Base interactions energy: -384.495
where: short stacking energy: -150.046
Base-Backbone interact. energy: -0.046
local terms energy: -143.805456
where:
bonds (distance) C4'-P energy: -27.419
bonds (distance) P-C4' energy: -21.646
flat angles C4'-P-C4' energy: -30.200
flat angles P-C4'-P energy: -17.758
tors. eta vs tors. theta energy: -46.782
Dist. restrs. and SS energy: 0.366 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 396
Temperature: 1.200000
Total energy: -518.421054 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.421054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.734543 (E_RNA)
where:
Base-Base interactions energy: -381.826
where: short stacking energy: -148.374
Base-Backbone interact. energy: -0.147
local terms energy: -137.116558
where:
bonds (distance) C4'-P energy: -19.245
bonds (distance) P-C4' energy: -27.176
flat angles C4'-P-C4' energy: -23.095
flat angles P-C4'-P energy: -23.259
tors. eta vs tors. theta energy: -44.343
Dist. restrs. and SS energy: 0.313 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.355 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 396
Temperature: 1.250000
Total energy: -507.690037 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.690037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.959673 (E_RNA)
where:
Base-Base interactions energy: -364.465
where: short stacking energy: -138.859
Base-Backbone interact. energy: -0.295
local terms energy: -143.198774
where:
bonds (distance) C4'-P energy: -25.866
bonds (distance) P-C4' energy: -24.577
flat angles C4'-P-C4' energy: -26.604
flat angles P-C4'-P energy: -22.110
tors. eta vs tors. theta energy: -44.042
Dist. restrs. and SS energy: 0.270 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 396
Temperature: 1.300000
Total energy: -426.666294 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -426.666294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -427.962661 (E_RNA)
where:
Base-Base interactions energy: -298.609
where: short stacking energy: -112.553
Base-Backbone interact. energy: -0.169
local terms energy: -129.473034
where:
bonds (distance) C4'-P energy: -27.133
bonds (distance) P-C4' energy: -26.697
flat angles C4'-P-C4' energy: -25.531
flat angles P-C4'-P energy: -17.055
tors. eta vs tors. theta energy: -33.057
Dist. restrs. and SS energy: 1.296 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.288 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 396
Temperature: 1.350000
Total energy: -453.461987 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -453.461987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -454.361801 (E_RNA)
where:
Base-Base interactions energy: -339.223
where: short stacking energy: -122.475
Base-Backbone interact. energy: 0.699
local terms energy: -116.879493
where:
bonds (distance) C4'-P energy: -22.348
bonds (distance) P-C4' energy: -29.416
flat angles C4'-P-C4' energy: -20.332
flat angles P-C4'-P energy: -11.664
tors. eta vs tors. theta energy: -33.120
Dist. restrs. and SS energy: 0.900 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.041 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 397
Temperature: 0.900000
Total energy: -562.872702 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.872702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.014808 (E_RNA)
where:
Base-Base interactions energy: -398.306
where: short stacking energy: -160.145
Base-Backbone interact. energy: -0.011
local terms energy: -166.076573
where:
bonds (distance) C4'-P energy: -27.957
bonds (distance) P-C4' energy: -27.230
flat angles C4'-P-C4' energy: -35.526
flat angles P-C4'-P energy: -26.317
tors. eta vs tors. theta energy: -49.046
Dist. restrs. and SS energy: 0.142 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.379 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 397
Temperature: 0.950000
Total energy: -559.646492 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.646492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.126676 (E_RNA)
where:
Base-Base interactions energy: -388.827
where: short stacking energy: -153.265
Base-Backbone interact. energy: -0.099
local terms energy: -171.200036
where:
bonds (distance) C4'-P energy: -30.681
bonds (distance) P-C4' energy: -31.936
flat angles C4'-P-C4' energy: -32.167
flat angles P-C4'-P energy: -26.962
tors. eta vs tors. theta energy: -49.455
Dist. restrs. and SS energy: 0.480 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 397
Temperature: 1.000000
Total energy: -540.686564 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.686564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.974385 (E_RNA)
where:
Base-Base interactions energy: -399.831
where: short stacking energy: -160.717
Base-Backbone interact. energy: -0.039
local terms energy: -141.104866
where:
bonds (distance) C4'-P energy: -21.445
bonds (distance) P-C4' energy: -20.907
flat angles C4'-P-C4' energy: -29.863
flat angles P-C4'-P energy: -19.225
tors. eta vs tors. theta energy: -49.665
Dist. restrs. and SS energy: 0.288 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 397
Temperature: 1.050000
Total energy: -540.663426 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.663426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.163836 (E_RNA)
where:
Base-Base interactions energy: -395.922
where: short stacking energy: -152.858
Base-Backbone interact. energy: -0.018
local terms energy: -146.682170
where:
bonds (distance) C4'-P energy: -14.957
bonds (distance) P-C4' energy: -26.466
flat angles C4'-P-C4' energy: -28.156
flat angles P-C4'-P energy: -26.250
tors. eta vs tors. theta energy: -50.852
Dist. restrs. and SS energy: 0.500 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.459 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 397
Temperature: 1.100000
Total energy: -525.441595 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.441595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.018209 (E_RNA)
where:
Base-Base interactions energy: -380.255
where: short stacking energy: -149.173
Base-Backbone interact. energy: 0.198
local terms energy: -147.098975
where:
bonds (distance) C4'-P energy: -23.390
bonds (distance) P-C4' energy: -19.467
flat angles C4'-P-C4' energy: -33.671
flat angles P-C4'-P energy: -21.007
tors. eta vs tors. theta energy: -49.564
Dist. restrs. and SS energy: 0.577 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.138 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 397
Temperature: 1.150000
Total energy: -529.843485 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.843485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.050113 (E_RNA)
where:
Base-Base interactions energy: -381.474
where: short stacking energy: -147.069
Base-Backbone interact. energy: -0.018
local terms energy: -148.557679
where:
bonds (distance) C4'-P energy: -27.130
bonds (distance) P-C4' energy: -24.325
flat angles C4'-P-C4' energy: -33.261
flat angles P-C4'-P energy: -18.788
tors. eta vs tors. theta energy: -45.054
Dist. restrs. and SS energy: 0.207 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 397
Temperature: 1.200000
Total energy: -511.399131 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.399131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.475397 (E_RNA)
where:
Base-Base interactions energy: -370.488
where: short stacking energy: -137.214
Base-Backbone interact. energy: -0.106
local terms energy: -140.881183
where:
bonds (distance) C4'-P energy: -19.128
bonds (distance) P-C4' energy: -30.432
flat angles C4'-P-C4' energy: -25.722
flat angles P-C4'-P energy: -22.912
tors. eta vs tors. theta energy: -42.688
Dist. restrs. and SS energy: 0.076 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 397
Temperature: 1.250000
Total energy: -502.939394 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.939394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.082403 (E_RNA)
where:
Base-Base interactions energy: -363.275
where: short stacking energy: -138.572
Base-Backbone interact. energy: -0.027
local terms energy: -139.780305
where:
bonds (distance) C4'-P energy: -28.708
bonds (distance) P-C4' energy: -16.164
flat angles C4'-P-C4' energy: -30.859
flat angles P-C4'-P energy: -18.050
tors. eta vs tors. theta energy: -45.998
Dist. restrs. and SS energy: 0.143 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 397
Temperature: 1.300000
Total energy: -455.970272 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -455.970272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -457.451882 (E_RNA)
where:
Base-Base interactions energy: -334.363
where: short stacking energy: -120.541
Base-Backbone interact. energy: -0.117
local terms energy: -123.848173
where:
bonds (distance) C4'-P energy: -25.820
bonds (distance) P-C4' energy: -19.229
flat angles C4'-P-C4' energy: -24.377
flat angles P-C4'-P energy: -21.242
tors. eta vs tors. theta energy: -33.180
Dist. restrs. and SS energy: 1.482 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.876 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 397
Temperature: 1.350000
Total energy: -447.942405 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -447.942405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -449.228266 (E_RNA)
where:
Base-Base interactions energy: -332.801
where: short stacking energy: -129.027
Base-Backbone interact. energy: 0.480
local terms energy: -116.906819
where:
bonds (distance) C4'-P energy: -15.247
bonds (distance) P-C4' energy: -22.374
flat angles C4'-P-C4' energy: -25.963
flat angles P-C4'-P energy: -17.008
tors. eta vs tors. theta energy: -36.315
Dist. restrs. and SS energy: 1.286 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 398
Temperature: 0.900000
Total energy: -564.885665 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -564.885665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.041678 (E_RNA)
where:
Base-Base interactions energy: -399.891
where: short stacking energy: -158.491
Base-Backbone interact. energy: -0.002
local terms energy: -165.832641
where:
bonds (distance) C4'-P energy: -30.191
bonds (distance) P-C4' energy: -30.722
flat angles C4'-P-C4' energy: -30.336
flat angles P-C4'-P energy: -24.680
tors. eta vs tors. theta energy: -49.903
Dist. restrs. and SS energy: 0.156 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.684 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 398
Temperature: 0.950000
Total energy: -552.784708 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.784708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.227767 (E_RNA)
where:
Base-Base interactions energy: -394.495
where: short stacking energy: -156.859
Base-Backbone interact. energy: -0.026
local terms energy: -160.313326
where:
bonds (distance) C4'-P energy: -25.481
bonds (distance) P-C4' energy: -24.576
flat angles C4'-P-C4' energy: -34.397
flat angles P-C4'-P energy: -26.709
tors. eta vs tors. theta energy: -49.150
Dist. restrs. and SS energy: 0.443 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.606 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 398
Temperature: 1.000000
Total energy: -550.913763 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.913763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.238834 (E_RNA)
where:
Base-Base interactions energy: -397.591
where: short stacking energy: -156.213
Base-Backbone interact. energy: -0.293
local terms energy: -154.908048
where:
bonds (distance) C4'-P energy: -23.101
bonds (distance) P-C4' energy: -31.946
flat angles C4'-P-C4' energy: -31.420
flat angles P-C4'-P energy: -20.011
tors. eta vs tors. theta energy: -48.430
Dist. restrs. and SS energy: 0.325 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.553 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 398
Temperature: 1.050000
Total energy: -531.283847 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.283847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.691372 (E_RNA)
where:
Base-Base interactions energy: -377.045
where: short stacking energy: -147.152
Base-Backbone interact. energy: -0.252
local terms energy: -156.418442
where:
bonds (distance) C4'-P energy: -19.299
bonds (distance) P-C4' energy: -29.270
flat angles C4'-P-C4' energy: -32.951
flat angles P-C4'-P energy: -25.712
tors. eta vs tors. theta energy: -49.187
Dist. restrs. and SS energy: 0.408 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.024 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 398
Temperature: 1.100000
Total energy: -524.745150 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.745150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.184897 (E_RNA)
where:
Base-Base interactions energy: -377.655
where: short stacking energy: -146.867
Base-Backbone interact. energy: 0.759
local terms energy: -148.896457
where:
bonds (distance) C4'-P energy: -18.713
bonds (distance) P-C4' energy: -26.975
flat angles C4'-P-C4' energy: -31.478
flat angles P-C4'-P energy: -22.915
tors. eta vs tors. theta energy: -48.815
Dist. restrs. and SS energy: 0.440 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.608 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 398
Temperature: 1.150000
Total energy: -527.344517 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.344517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.920503 (E_RNA)
where:
Base-Base interactions energy: -374.066
where: short stacking energy: -149.566
Base-Backbone interact. energy: -0.001
local terms energy: -153.854110
where:
bonds (distance) C4'-P energy: -30.513
bonds (distance) P-C4' energy: -25.369
flat angles C4'-P-C4' energy: -27.126
flat angles P-C4'-P energy: -21.938
tors. eta vs tors. theta energy: -48.907
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: 398
Temperature: 1.200000
Total energy: -508.035089 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.035089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.171824 (E_RNA)
where:
Base-Base interactions energy: -378.651
where: short stacking energy: -146.090
Base-Backbone interact. energy: 0.324
local terms energy: -130.726209
where:
bonds (distance) C4'-P energy: -21.711
bonds (distance) P-C4' energy: -13.693
flat angles C4'-P-C4' energy: -30.097
flat angles P-C4'-P energy: -21.661
tors. eta vs tors. theta energy: -43.565
Dist. restrs. and SS energy: 0.137 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.881 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 398
Temperature: 1.250000
Total energy: -517.662139 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.662139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.814219 (E_RNA)
where:
Base-Base interactions energy: -370.211
where: short stacking energy: -138.529
Base-Backbone interact. energy: -0.295
local terms energy: -147.308090
where:
bonds (distance) C4'-P energy: -25.926
bonds (distance) P-C4' energy: -24.668
flat angles C4'-P-C4' energy: -34.407
flat angles P-C4'-P energy: -18.022
tors. eta vs tors. theta energy: -44.286
Dist. restrs. and SS energy: 0.152 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 398
Temperature: 1.300000
Total energy: -450.342875 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -450.342875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -451.991574 (E_RNA)
where:
Base-Base interactions energy: -318.231
where: short stacking energy: -113.365
Base-Backbone interact. energy: -0.800
local terms energy: -134.020202
where:
bonds (distance) C4'-P energy: -24.674
bonds (distance) P-C4' energy: -27.417
flat angles C4'-P-C4' energy: -30.563
flat angles P-C4'-P energy: -20.995
tors. eta vs tors. theta energy: -30.372
Dist. restrs. and SS energy: 1.649 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.060 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 398
Temperature: 1.350000
Total energy: -423.040385 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -423.040385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -428.176363 (E_RNA)
where:
Base-Base interactions energy: -300.348
where: short stacking energy: -108.600
Base-Backbone interact. energy: -0.282
local terms energy: -127.546806
where:
bonds (distance) C4'-P energy: -20.694
bonds (distance) P-C4' energy: -26.720
flat angles C4'-P-C4' energy: -26.040
flat angles P-C4'-P energy: -19.451
tors. eta vs tors. theta energy: -34.641
Dist. restrs. and SS energy: 5.136 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 399
Temperature: 0.900000
Total energy: -569.561120 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -569.561120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -569.706831 (E_RNA)
where:
Base-Base interactions energy: -404.138
where: short stacking energy: -164.669
Base-Backbone interact. energy: -0.000
local terms energy: -165.568245
where:
bonds (distance) C4'-P energy: -27.220
bonds (distance) P-C4' energy: -26.397
flat angles C4'-P-C4' energy: -34.550
flat angles P-C4'-P energy: -26.413
tors. eta vs tors. theta energy: -50.989
Dist. restrs. and SS energy: 0.146 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 399
Temperature: 0.950000
Total energy: -556.025751 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.025751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.557026 (E_RNA)
where:
Base-Base interactions energy: -390.418
where: short stacking energy: -155.539
Base-Backbone interact. energy: -0.039
local terms energy: -166.100553
where:
bonds (distance) C4'-P energy: -31.091
bonds (distance) P-C4' energy: -31.048
flat angles C4'-P-C4' energy: -33.562
flat angles P-C4'-P energy: -19.486
tors. eta vs tors. theta energy: -50.914
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: 3, replica: 1
=====================================
Write number: 399
Temperature: 1.000000
Total energy: -554.312445 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.312445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.444614 (E_RNA)
where:
Base-Base interactions energy: -389.393
where: short stacking energy: -150.498
Base-Backbone interact. energy: -0.061
local terms energy: -164.990578
where:
bonds (distance) C4'-P energy: -27.837
bonds (distance) P-C4' energy: -28.331
flat angles C4'-P-C4' energy: -33.527
flat angles P-C4'-P energy: -25.254
tors. eta vs tors. theta energy: -50.042
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: 5
=====================================
Write number: 399
Temperature: 1.050000
Total energy: -527.510893 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.510893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.943161 (E_RNA)
where:
Base-Base interactions energy: -369.098
where: short stacking energy: -151.634
Base-Backbone interact. energy: 0.296
local terms energy: -162.437816
where:
bonds (distance) C4'-P energy: -26.516
bonds (distance) P-C4' energy: -27.924
flat angles C4'-P-C4' energy: -36.215
flat angles P-C4'-P energy: -22.591
tors. eta vs tors. theta energy: -49.192
Dist. restrs. and SS energy: 0.432 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.297 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 399
Temperature: 1.100000
Total energy: -528.629324 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.629324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.064980 (E_RNA)
where:
Base-Base interactions energy: -376.102
where: short stacking energy: -146.152
Base-Backbone interact. energy: -0.012
local terms energy: -152.951519
where:
bonds (distance) C4'-P energy: -29.773
bonds (distance) P-C4' energy: -27.749
flat angles C4'-P-C4' energy: -25.912
flat angles P-C4'-P energy: -24.169
tors. eta vs tors. theta energy: -45.349
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: 4
=====================================
Write number: 399
Temperature: 1.150000
Total energy: -508.389849 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.389849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.942925 (E_RNA)
where:
Base-Base interactions energy: -358.293
where: short stacking energy: -136.565
Base-Backbone interact. energy: -0.636
local terms energy: -150.353552
where:
bonds (distance) C4'-P energy: -24.930
bonds (distance) P-C4' energy: -29.508
flat angles C4'-P-C4' energy: -32.123
flat angles P-C4'-P energy: -20.437
tors. eta vs tors. theta energy: -43.356
Dist. restrs. and SS energy: 0.553 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.340 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 399
Temperature: 1.200000
Total energy: -508.684866 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.684866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.121727 (E_RNA)
where:
Base-Base interactions energy: -367.082
where: short stacking energy: -141.226
Base-Backbone interact. energy: -0.577
local terms energy: -142.312796
where:
bonds (distance) C4'-P energy: -22.788
bonds (distance) P-C4' energy: -26.079
flat angles C4'-P-C4' energy: -28.734
flat angles P-C4'-P energy: -20.709
tors. eta vs tors. theta energy: -44.003
Dist. restrs. and SS energy: 0.437 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.850 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 399
Temperature: 1.250000
Total energy: -508.702182 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.702182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.277301 (E_RNA)
where:
Base-Base interactions energy: -359.563
where: short stacking energy: -134.550
Base-Backbone interact. energy: -0.291
local terms energy: -149.783304
where:
bonds (distance) C4'-P energy: -23.608
bonds (distance) P-C4' energy: -32.242
flat angles C4'-P-C4' energy: -23.852
flat angles P-C4'-P energy: -26.501
tors. eta vs tors. theta energy: -43.581
Dist. restrs. and SS energy: 0.575 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.360 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 399
Temperature: 1.300000
Total energy: -449.200376 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -449.200376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -451.208414 (E_RNA)
where:
Base-Base interactions energy: -324.988
where: short stacking energy: -121.355
Base-Backbone interact. energy: -2.219
local terms energy: -124.001305
where:
bonds (distance) C4'-P energy: -25.049
bonds (distance) P-C4' energy: -14.702
flat angles C4'-P-C4' energy: -29.852
flat angles P-C4'-P energy: -21.111
tors. eta vs tors. theta energy: -33.286
Dist. restrs. and SS energy: 2.008 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 399
Temperature: 1.350000
Total energy: -399.197180 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -399.197180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -405.635160 (E_RNA)
where:
Base-Base interactions energy: -286.781
where: short stacking energy: -104.047
Base-Backbone interact. energy: -0.109
local terms energy: -119.142646
where:
bonds (distance) C4'-P energy: -20.940
bonds (distance) P-C4' energy: -24.779
flat angles C4'-P-C4' energy: -28.750
flat angles P-C4'-P energy: -12.273
tors. eta vs tors. theta energy: -32.401
Dist. restrs. and SS energy: 6.438 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.397 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 400
Temperature: 0.900000
Total energy: -559.628229 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.628229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.933254 (E_RNA)
where:
Base-Base interactions energy: -392.939
where: short stacking energy: -154.305
Base-Backbone interact. energy: -0.087
local terms energy: -166.907092
where:
bonds (distance) C4'-P energy: -26.718
bonds (distance) P-C4' energy: -32.162
flat angles C4'-P-C4' energy: -35.319
flat angles P-C4'-P energy: -23.675
tors. eta vs tors. theta energy: -49.033
Dist. restrs. and SS energy: 0.305 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 400
Temperature: 0.950000
Total energy: -564.414120 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -564.414120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -564.576057 (E_RNA)
where:
Base-Base interactions energy: -404.234
where: short stacking energy: -159.279
Base-Backbone interact. energy: -0.002
local terms energy: -160.340413
where:
bonds (distance) C4'-P energy: -26.071
bonds (distance) P-C4' energy: -29.694
flat angles C4'-P-C4' energy: -31.047
flat angles P-C4'-P energy: -24.275
tors. eta vs tors. theta energy: -49.254
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: 5
=====================================
Write number: 400
Temperature: 1.000000
Total energy: -542.066425 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.066425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.265160 (E_RNA)
where:
Base-Base interactions energy: -381.363
where: short stacking energy: -151.128
Base-Backbone interact. energy: -0.005
local terms energy: -160.896903
where:
bonds (distance) C4'-P energy: -31.793
bonds (distance) P-C4' energy: -30.609
flat angles C4'-P-C4' energy: -28.070
flat angles P-C4'-P energy: -22.927
tors. eta vs tors. theta energy: -47.497
Dist. restrs. and SS energy: 0.199 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 400
Temperature: 1.050000
Total energy: -541.219592 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.219592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.563190 (E_RNA)
where:
Base-Base interactions energy: -377.102
where: short stacking energy: -148.383
Base-Backbone interact. energy: -0.008
local terms energy: -164.453212
where:
bonds (distance) C4'-P energy: -28.180
bonds (distance) P-C4' energy: -30.795
flat angles C4'-P-C4' energy: -33.350
flat angles P-C4'-P energy: -23.428
tors. eta vs tors. theta energy: -48.701
Dist. restrs. and SS energy: 0.344 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 400
Temperature: 1.100000
Total energy: -533.582645 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.582645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.952476 (E_RNA)
where:
Base-Base interactions energy: -384.323
where: short stacking energy: -157.418
Base-Backbone interact. energy: -0.001
local terms energy: -150.501914
where:
bonds (distance) C4'-P energy: -24.178
bonds (distance) P-C4' energy: -24.830
flat angles C4'-P-C4' energy: -30.154
flat angles P-C4'-P energy: -19.851
tors. eta vs tors. theta energy: -51.488
Dist. restrs. and SS energy: 0.370 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.874 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 400
Temperature: 1.150000
Total energy: -523.819397 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.819397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.854530 (E_RNA)
where:
Base-Base interactions energy: -369.915
where: short stacking energy: -145.302
Base-Backbone interact. energy: -0.135
local terms energy: -153.804924
where:
bonds (distance) C4'-P energy: -25.163
bonds (distance) P-C4' energy: -30.324
flat angles C4'-P-C4' energy: -28.852
flat angles P-C4'-P energy: -22.282
tors. eta vs tors. theta energy: -47.183
Dist. restrs. and SS energy: 0.035 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 400
Temperature: 1.200000
Total energy: -512.109223 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.109223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.593375 (E_RNA)
where:
Base-Base interactions energy: -368.165
where: short stacking energy: -144.205
Base-Backbone interact. energy: -0.416
local terms energy: -144.012263
where:
bonds (distance) C4'-P energy: -27.283
bonds (distance) P-C4' energy: -26.705
flat angles C4'-P-C4' energy: -26.291
flat angles P-C4'-P energy: -19.770
tors. eta vs tors. theta energy: -43.963
Dist. restrs. and SS energy: 0.484 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 400
Temperature: 1.250000
Total energy: -496.882250 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -496.882250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -497.666297 (E_RNA)
where:
Base-Base interactions energy: -359.463
where: short stacking energy: -136.028
Base-Backbone interact. energy: -0.314
local terms energy: -138.330839
where:
bonds (distance) C4'-P energy: -21.805
bonds (distance) P-C4' energy: -26.043
flat angles C4'-P-C4' energy: -21.013
flat angles P-C4'-P energy: -23.004
tors. eta vs tors. theta energy: -46.466
Dist. restrs. and SS energy: 0.784 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.441 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 400
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: -457.486726 (E_RNA)
where:
Base-Base interactions energy: -334.434
where: short stacking energy: -117.015
Base-Backbone interact. energy: 1.899
local terms energy: -125.635277
where:
bonds (distance) C4'-P energy: -28.773
bonds (distance) P-C4' energy: -20.807
flat angles C4'-P-C4' energy: -26.357
flat angles P-C4'-P energy: -16.909
tors. eta vs tors. theta energy: -32.790
Dist. restrs. and SS energy: 2.199 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.684 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 400
Temperature: 1.350000
Total energy: -422.314162 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -422.314162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -425.840743 (E_RNA)
where:
Base-Base interactions energy: -304.143
where: short stacking energy: -115.700
Base-Backbone interact. energy: -0.355
local terms energy: -121.342735
where:
bonds (distance) C4'-P energy: -22.181
bonds (distance) P-C4' energy: -25.541
flat angles C4'-P-C4' energy: -21.975
flat angles P-C4'-P energy: -12.668
tors. eta vs tors. theta energy: -38.978
Dist. restrs. and SS energy: 3.527 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 401
Temperature: 0.900000
Total energy: -563.278794 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.278794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.550803 (E_RNA)
where:
Base-Base interactions energy: -398.405
where: short stacking energy: -157.917
Base-Backbone interact. energy: -0.162
local terms energy: -164.983956
where:
bonds (distance) C4'-P energy: -30.685
bonds (distance) P-C4' energy: -30.988
flat angles C4'-P-C4' energy: -31.976
flat angles P-C4'-P energy: -23.389
tors. eta vs tors. theta energy: -47.946
Dist. restrs. and SS energy: 0.272 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 401
Temperature: 0.950000
Total energy: -548.328280 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.328280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.433132 (E_RNA)
where:
Base-Base interactions energy: -392.837
where: short stacking energy: -150.512
Base-Backbone interact. energy: -0.001
local terms energy: -155.601786
where:
bonds (distance) C4'-P energy: -28.620
bonds (distance) P-C4' energy: -26.259
flat angles C4'-P-C4' energy: -31.338
flat angles P-C4'-P energy: -20.500
tors. eta vs tors. theta energy: -48.885
Dist. restrs. and SS energy: 0.105 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.006 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 401
Temperature: 1.000000
Total energy: -538.460164 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.460164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.626022 (E_RNA)
where:
Base-Base interactions energy: -383.289
where: short stacking energy: -150.316
Base-Backbone interact. energy: -0.053
local terms energy: -155.941400
where:
bonds (distance) C4'-P energy: -27.795
bonds (distance) P-C4' energy: -27.532
flat angles C4'-P-C4' energy: -30.952
flat angles P-C4'-P energy: -20.936
tors. eta vs tors. theta energy: -48.726
Dist. restrs. and SS energy: 0.166 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.657 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 401
Temperature: 1.050000
Total energy: -546.127619 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.127619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.279308 (E_RNA)
where:
Base-Base interactions energy: -400.703
where: short stacking energy: -161.325
Base-Backbone interact. energy: -0.002
local terms energy: -145.574220
where:
bonds (distance) C4'-P energy: -21.897
bonds (distance) P-C4' energy: -22.608
flat angles C4'-P-C4' energy: -33.176
flat angles P-C4'-P energy: -20.782
tors. eta vs tors. theta energy: -47.111
Dist. restrs. and SS energy: 0.152 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 401
Temperature: 1.100000
Total energy: -544.462738 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.462738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.901853 (E_RNA)
where:
Base-Base interactions energy: -385.458
where: short stacking energy: -148.513
Base-Backbone interact. energy: -0.001
local terms energy: -159.956978
where:
bonds (distance) C4'-P energy: -30.412
bonds (distance) P-C4' energy: -26.809
flat angles C4'-P-C4' energy: -34.407
flat angles P-C4'-P energy: -20.781
tors. eta vs tors. theta energy: -47.548
Dist. restrs. and SS energy: 0.439 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.514 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 401
Temperature: 1.150000
Total energy: -529.542791 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.542791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.863149 (E_RNA)
where:
Base-Base interactions energy: -387.043
where: short stacking energy: -152.724
Base-Backbone interact. energy: -0.004
local terms energy: -142.996867
where:
bonds (distance) C4'-P energy: -15.921
bonds (distance) P-C4' energy: -26.013
flat angles C4'-P-C4' energy: -31.284
flat angles P-C4'-P energy: -23.560
tors. eta vs tors. theta energy: -46.219
Dist. restrs. and SS energy: 0.320 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.180 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 401
Temperature: 1.200000
Total energy: -520.791308 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.791308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.044339 (E_RNA)
where:
Base-Base interactions energy: -372.605
where: short stacking energy: -149.935
Base-Backbone interact. energy: -0.194
local terms energy: -148.245211
where:
bonds (distance) C4'-P energy: -27.059
bonds (distance) P-C4' energy: -24.872
flat angles C4'-P-C4' energy: -29.165
flat angles P-C4'-P energy: -22.674
tors. eta vs tors. theta energy: -44.476
Dist. restrs. and SS energy: 0.253 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 401
Temperature: 1.250000
Total energy: -472.277864 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -472.277864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -472.892613 (E_RNA)
where:
Base-Base interactions energy: -338.118
where: short stacking energy: -127.410
Base-Backbone interact. energy: 1.564
local terms energy: -136.338585
where:
bonds (distance) C4'-P energy: -27.478
bonds (distance) P-C4' energy: -26.054
flat angles C4'-P-C4' energy: -30.167
flat angles P-C4'-P energy: -15.846
tors. eta vs tors. theta energy: -36.793
Dist. restrs. and SS energy: 0.615 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 401
Temperature: 1.300000
Total energy: -496.773877 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -496.773877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -497.324387 (E_RNA)
where:
Base-Base interactions energy: -367.366
where: short stacking energy: -142.251
Base-Backbone interact. energy: -0.022
local terms energy: -129.936564
where:
bonds (distance) C4'-P energy: -24.589
bonds (distance) P-C4' energy: -18.353
flat angles C4'-P-C4' energy: -28.240
flat angles P-C4'-P energy: -17.307
tors. eta vs tors. theta energy: -41.447
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: 8
=====================================
Write number: 401
Temperature: 1.350000
Total energy: -435.290310 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -435.290310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -438.634665 (E_RNA)
where:
Base-Base interactions energy: -315.389
where: short stacking energy: -118.960
Base-Backbone interact. energy: -0.197
local terms energy: -123.722357
where:
bonds (distance) C4'-P energy: -19.064
bonds (distance) P-C4' energy: -24.957
flat angles C4'-P-C4' energy: -23.641
flat angles P-C4'-P energy: -20.858
tors. eta vs tors. theta energy: -35.203
Dist. restrs. and SS energy: 3.344 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.674 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 402
Temperature: 0.900000
Total energy: -559.019075 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.019075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.256592 (E_RNA)
where:
Base-Base interactions energy: -391.543
where: short stacking energy: -156.718
Base-Backbone interact. energy: -0.003
local terms energy: -167.711019
where:
bonds (distance) C4'-P energy: -28.102
bonds (distance) P-C4' energy: -26.304
flat angles C4'-P-C4' energy: -34.313
flat angles P-C4'-P energy: -28.898
tors. eta vs tors. theta energy: -50.094
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: 2, replica: 7
=====================================
Write number: 402
Temperature: 0.950000
Total energy: -558.371055 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.371055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.545892 (E_RNA)
where:
Base-Base interactions energy: -400.217
where: short stacking energy: -162.601
Base-Backbone interact. energy: -0.001
local terms energy: -158.328756
where:
bonds (distance) C4'-P energy: -27.430
bonds (distance) P-C4' energy: -27.380
flat angles C4'-P-C4' energy: -31.534
flat angles P-C4'-P energy: -24.061
tors. eta vs tors. theta energy: -47.923
Dist. restrs. and SS energy: 0.175 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 402
Temperature: 1.000000
Total energy: -549.080161 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.080161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.394341 (E_RNA)
where:
Base-Base interactions energy: -386.662
where: short stacking energy: -154.488
Base-Backbone interact. energy: -0.008
local terms energy: -162.871929
where:
bonds (distance) C4'-P energy: -28.415
bonds (distance) P-C4' energy: -25.457
flat angles C4'-P-C4' energy: -33.428
flat angles P-C4'-P energy: -26.026
tors. eta vs tors. theta energy: -49.545
Dist. restrs. and SS energy: 0.314 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.148 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 402
Temperature: 1.050000
Total energy: -527.559986 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.559986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.765527 (E_RNA)
where:
Base-Base interactions energy: -381.706
where: short stacking energy: -148.973
Base-Backbone interact. energy: -0.831
local terms energy: -145.228290
where:
bonds (distance) C4'-P energy: -22.193
bonds (distance) P-C4' energy: -27.485
flat angles C4'-P-C4' energy: -31.503
flat angles P-C4'-P energy: -21.516
tors. eta vs tors. theta energy: -42.531
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: 9
=====================================
Write number: 402
Temperature: 1.100000
Total energy: -539.828639 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.828639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.089054 (E_RNA)
where:
Base-Base interactions energy: -388.945
where: short stacking energy: -153.016
Base-Backbone interact. energy: -0.009
local terms energy: -151.135294
where:
bonds (distance) C4'-P energy: -25.057
bonds (distance) P-C4' energy: -28.895
flat angles C4'-P-C4' energy: -29.833
flat angles P-C4'-P energy: -20.073
tors. eta vs tors. theta energy: -47.278
Dist. restrs. and SS energy: 0.260 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 402
Temperature: 1.150000
Total energy: -523.603614 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.603614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.708271 (E_RNA)
where:
Base-Base interactions energy: -373.701
where: short stacking energy: -152.995
Base-Backbone interact. energy: -0.028
local terms energy: -149.979459
where:
bonds (distance) C4'-P energy: -30.318
bonds (distance) P-C4' energy: -22.800
flat angles C4'-P-C4' energy: -29.740
flat angles P-C4'-P energy: -22.403
tors. eta vs tors. theta energy: -44.718
Dist. restrs. and SS energy: 0.105 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 402
Temperature: 1.200000
Total energy: -517.446301 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.446301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.748751 (E_RNA)
where:
Base-Base interactions energy: -369.843
where: short stacking energy: -140.666
Base-Backbone interact. energy: -0.019
local terms energy: -147.887097
where:
bonds (distance) C4'-P energy: -26.170
bonds (distance) P-C4' energy: -27.201
flat angles C4'-P-C4' energy: -31.132
flat angles P-C4'-P energy: -17.487
tors. eta vs tors. theta energy: -45.898
Dist. restrs. and SS energy: 0.302 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 402
Temperature: 1.250000
Total energy: -457.444562 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -457.444562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -458.351856 (E_RNA)
where:
Base-Base interactions energy: -333.169
where: short stacking energy: -123.921
Base-Backbone interact. energy: 1.959
local terms energy: -127.142218
where:
bonds (distance) C4'-P energy: -19.694
bonds (distance) P-C4' energy: -22.111
flat angles C4'-P-C4' energy: -27.622
flat angles P-C4'-P energy: -22.128
tors. eta vs tors. theta energy: -35.588
Dist. restrs. and SS energy: 0.907 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 402
Temperature: 1.300000
Total energy: -504.260687 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.260687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.706661 (E_RNA)
where:
Base-Base interactions energy: -365.740
where: short stacking energy: -144.149
Base-Backbone interact. energy: -0.669
local terms energy: -138.297496
where:
bonds (distance) C4'-P energy: -21.891
bonds (distance) P-C4' energy: -20.535
flat angles C4'-P-C4' energy: -30.963
flat angles P-C4'-P energy: -18.255
tors. eta vs tors. theta energy: -46.653
Dist. restrs. and SS energy: 0.446 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 402
Temperature: 1.350000
Total energy: -453.789272 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -453.789272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -454.784363 (E_RNA)
where:
Base-Base interactions energy: -318.226
where: short stacking energy: -121.943
Base-Backbone interact. energy: -0.034
local terms energy: -136.524457
where:
bonds (distance) C4'-P energy: -25.093
bonds (distance) P-C4' energy: -22.916
flat angles C4'-P-C4' energy: -30.258
flat angles P-C4'-P energy: -21.417
tors. eta vs tors. theta energy: -36.841
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: 3
=====================================
Write number: 403
Temperature: 0.900000
Total energy: -559.512725 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.512725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.766927 (E_RNA)
where:
Base-Base interactions energy: -399.077
where: short stacking energy: -153.693
Base-Backbone interact. energy: -0.041
local terms energy: -160.648585
where:
bonds (distance) C4'-P energy: -28.540
bonds (distance) P-C4' energy: -27.787
flat angles C4'-P-C4' energy: -31.336
flat angles P-C4'-P energy: -25.901
tors. eta vs tors. theta energy: -47.085
Dist. restrs. and SS energy: 0.254 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 403
Temperature: 0.950000
Total energy: -551.176848 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.176848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.364576 (E_RNA)
where:
Base-Base interactions energy: -399.380
where: short stacking energy: -152.421
Base-Backbone interact. energy: -0.070
local terms energy: -153.883206
where:
bonds (distance) C4'-P energy: -22.234
bonds (distance) P-C4' energy: -32.307
flat angles C4'-P-C4' energy: -29.366
flat angles P-C4'-P energy: -23.762
tors. eta vs tors. theta energy: -46.214
Dist. restrs. and SS energy: 0.188 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.969 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 403
Temperature: 1.000000
Total energy: -552.088147 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.088147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.444191 (E_RNA)
where:
Base-Base interactions energy: -390.428
where: short stacking energy: -152.770
Base-Backbone interact. energy: -0.244
local terms energy: -162.560167
where:
bonds (distance) C4'-P energy: -32.158
bonds (distance) P-C4' energy: -26.774
flat angles C4'-P-C4' energy: -31.467
flat angles P-C4'-P energy: -22.958
tors. eta vs tors. theta energy: -49.204
Dist. restrs. and SS energy: 0.356 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.788 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 403
Temperature: 1.050000
Total energy: -545.149985 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.149985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.372925 (E_RNA)
where:
Base-Base interactions energy: -381.018
where: short stacking energy: -151.999
Base-Backbone interact. energy: -0.133
local terms energy: -164.221655
where:
bonds (distance) C4'-P energy: -33.265
bonds (distance) P-C4' energy: -26.309
flat angles C4'-P-C4' energy: -34.022
flat angles P-C4'-P energy: -22.992
tors. eta vs tors. theta energy: -47.633
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: 5
=====================================
Write number: 403
Temperature: 1.100000
Total energy: -528.439541 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.439541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.822807 (E_RNA)
where:
Base-Base interactions energy: -392.377
where: short stacking energy: -152.935
Base-Backbone interact. energy: -0.008
local terms energy: -136.438246
where:
bonds (distance) C4'-P energy: -20.197
bonds (distance) P-C4' energy: -18.206
flat angles C4'-P-C4' energy: -32.628
flat angles P-C4'-P energy: -16.820
tors. eta vs tors. theta energy: -48.587
Dist. restrs. and SS energy: 0.383 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 403
Temperature: 1.150000
Total energy: -523.988248 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.988248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.186379 (E_RNA)
where:
Base-Base interactions energy: -377.804
where: short stacking energy: -145.550
Base-Backbone interact. energy: -0.062
local terms energy: -146.320066
where:
bonds (distance) C4'-P energy: -22.161
bonds (distance) P-C4' energy: -23.187
flat angles C4'-P-C4' energy: -34.415
flat angles P-C4'-P energy: -22.186
tors. eta vs tors. theta energy: -44.370
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: 7, replica: 1
=====================================
Write number: 403
Temperature: 1.200000
Total energy: -523.459940 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.459940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.768924 (E_RNA)
where:
Base-Base interactions energy: -372.236
where: short stacking energy: -143.212
Base-Backbone interact. energy: -0.012
local terms energy: -152.731809
where:
bonds (distance) C4'-P energy: -23.004
bonds (distance) P-C4' energy: -23.372
flat angles C4'-P-C4' energy: -34.333
flat angles P-C4'-P energy: -26.625
tors. eta vs tors. theta energy: -45.398
Dist. restrs. and SS energy: 0.309 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.210 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 403
Temperature: 1.250000
Total energy: -506.409718 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.409718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.661157 (E_RNA)
where:
Base-Base interactions energy: -369.193
where: short stacking energy: -142.262
Base-Backbone interact. energy: -0.042
local terms energy: -137.426558
where:
bonds (distance) C4'-P energy: -15.211
bonds (distance) P-C4' energy: -23.454
flat angles C4'-P-C4' energy: -31.912
flat angles P-C4'-P energy: -22.031
tors. eta vs tors. theta energy: -44.819
Dist. restrs. and SS energy: 0.251 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 403
Temperature: 1.300000
Total energy: -445.093171 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -445.093171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -447.548809 (E_RNA)
where:
Base-Base interactions energy: -309.301
where: short stacking energy: -118.888
Base-Backbone interact. energy: 0.276
local terms energy: -138.523659
where:
bonds (distance) C4'-P energy: -28.925
bonds (distance) P-C4' energy: -24.441
flat angles C4'-P-C4' energy: -29.994
flat angles P-C4'-P energy: -19.680
tors. eta vs tors. theta energy: -35.483
Dist. restrs. and SS energy: 2.456 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 403
Temperature: 1.350000
Total energy: -471.470725 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -471.470725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -472.481343 (E_RNA)
where:
Base-Base interactions energy: -342.069
where: short stacking energy: -131.941
Base-Backbone interact. energy: -0.002
local terms energy: -130.987000
where:
bonds (distance) C4'-P energy: -22.062
bonds (distance) P-C4' energy: -29.192
flat angles C4'-P-C4' energy: -24.359
flat angles P-C4'-P energy: -12.468
tors. eta vs tors. theta energy: -42.907
Dist. restrs. and SS energy: 1.011 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.577 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 404
Temperature: 0.900000
Total energy: -567.230867 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -567.230867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -567.343764 (E_RNA)
where:
Base-Base interactions energy: -403.566
where: short stacking energy: -157.722
Base-Backbone interact. energy: -0.003
local terms energy: -164.279139
where:
bonds (distance) C4'-P energy: -30.129
bonds (distance) P-C4' energy: -26.509
flat angles C4'-P-C4' energy: -36.837
flat angles P-C4'-P energy: -22.248
tors. eta vs tors. theta energy: -48.556
Dist. restrs. and SS energy: 0.113 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.505 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 404
Temperature: 0.950000
Total energy: -562.651395 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.651395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.798406 (E_RNA)
where:
Base-Base interactions energy: -402.486
where: short stacking energy: -161.500
Base-Backbone interact. energy: -0.002
local terms energy: -161.953636
where:
bonds (distance) C4'-P energy: -25.552
bonds (distance) P-C4' energy: -33.341
flat angles C4'-P-C4' energy: -30.424
flat angles P-C4'-P energy: -23.999
tors. eta vs tors. theta energy: -48.637
Dist. restrs. and SS energy: 0.147 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.643 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 404
Temperature: 1.000000
Total energy: -552.968294 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.968294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.006409 (E_RNA)
where:
Base-Base interactions energy: -390.571
where: short stacking energy: -152.978
Base-Backbone interact. energy: -0.022
local terms energy: -162.412902
where:
bonds (distance) C4'-P energy: -26.997
bonds (distance) P-C4' energy: -26.633
flat angles C4'-P-C4' energy: -32.388
flat angles P-C4'-P energy: -27.606
tors. eta vs tors. theta energy: -48.789
Dist. restrs. and SS energy: 0.038 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 404
Temperature: 1.050000
Total energy: -548.917265 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.917265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.013344 (E_RNA)
where:
Base-Base interactions energy: -393.925
where: short stacking energy: -155.931
Base-Backbone interact. energy: -0.001
local terms energy: -155.848859
where:
bonds (distance) C4'-P energy: -29.311
bonds (distance) P-C4' energy: -28.225
flat angles C4'-P-C4' energy: -29.627
flat angles P-C4'-P energy: -21.263
tors. eta vs tors. theta energy: -47.424
Dist. restrs. and SS energy: 0.096 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.762 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 404
Temperature: 1.100000
Total energy: -541.495123 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.495123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.684572 (E_RNA)
where:
Base-Base interactions energy: -387.096
where: short stacking energy: -150.439
Base-Backbone interact. energy: -0.002
local terms energy: -154.586298
where:
bonds (distance) C4'-P energy: -25.569
bonds (distance) P-C4' energy: -25.499
flat angles C4'-P-C4' energy: -29.582
flat angles P-C4'-P energy: -27.521
tors. eta vs tors. theta energy: -46.416
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: 6
=====================================
Write number: 404
Temperature: 1.150000
Total energy: -534.065003 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.065003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.406242 (E_RNA)
where:
Base-Base interactions energy: -379.340
where: short stacking energy: -148.870
Base-Backbone interact. energy: -0.001
local terms energy: -156.963269
where:
bonds (distance) C4'-P energy: -26.284
bonds (distance) P-C4' energy: -30.220
flat angles C4'-P-C4' energy: -32.218
flat angles P-C4'-P energy: -22.880
tors. eta vs tors. theta energy: -45.361
Dist. restrs. and SS energy: 0.341 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.898 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 404
Temperature: 1.200000
Total energy: -504.573987 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.573987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.107576 (E_RNA)
where:
Base-Base interactions energy: -372.616
where: short stacking energy: -141.595
Base-Backbone interact. energy: -0.240
local terms energy: -132.251760
where:
bonds (distance) C4'-P energy: -18.758
bonds (distance) P-C4' energy: -22.912
flat angles C4'-P-C4' energy: -23.736
flat angles P-C4'-P energy: -23.829
tors. eta vs tors. theta energy: -43.017
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: 1
=====================================
Write number: 404
Temperature: 1.250000
Total energy: -509.846135 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.846135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.239953 (E_RNA)
where:
Base-Base interactions energy: -376.856
where: short stacking energy: -145.402
Base-Backbone interact. energy: 0.101
local terms energy: -133.484105
where:
bonds (distance) C4'-P energy: -14.039
bonds (distance) P-C4' energy: -25.886
flat angles C4'-P-C4' energy: -28.387
flat angles P-C4'-P energy: -18.091
tors. eta vs tors. theta energy: -47.081
Dist. restrs. and SS energy: 0.394 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 404
Temperature: 1.300000
Total energy: -479.681857 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -479.681857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -480.155188 (E_RNA)
where:
Base-Base interactions energy: -354.909
where: short stacking energy: -132.183
Base-Backbone interact. energy: -0.037
local terms energy: -125.259011
where:
bonds (distance) C4'-P energy: -18.486
bonds (distance) P-C4' energy: -23.347
flat angles C4'-P-C4' energy: -23.117
flat angles P-C4'-P energy: -18.499
tors. eta vs tors. theta energy: -41.811
Dist. restrs. and SS energy: 0.473 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.049 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 404
Temperature: 1.350000
Total energy: -443.740211 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -443.740211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -449.721297 (E_RNA)
where:
Base-Base interactions energy: -319.176
where: short stacking energy: -121.982
Base-Backbone interact. energy: 0.199
local terms energy: -134.360021
where:
bonds (distance) C4'-P energy: -26.822
bonds (distance) P-C4' energy: -20.998
flat angles C4'-P-C4' energy: -30.895
flat angles P-C4'-P energy: -23.219
tors. eta vs tors. theta energy: -32.426
Dist. restrs. and SS energy: 5.981 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.615 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 405
Temperature: 0.900000
Total energy: -558.333132 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.333132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.454692 (E_RNA)
where:
Base-Base interactions energy: -398.465
where: short stacking energy: -155.296
Base-Backbone interact. energy: -0.051
local terms energy: -159.938211
where:
bonds (distance) C4'-P energy: -26.380
bonds (distance) P-C4' energy: -28.913
flat angles C4'-P-C4' energy: -33.451
flat angles P-C4'-P energy: -22.651
tors. eta vs tors. theta energy: -48.543
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: 7
=====================================
Write number: 405
Temperature: 0.950000
Total energy: -555.698115 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.698115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.027564 (E_RNA)
where:
Base-Base interactions energy: -391.810
where: short stacking energy: -155.982
Base-Backbone interact. energy: -0.004
local terms energy: -164.213446
where:
bonds (distance) C4'-P energy: -30.225
bonds (distance) P-C4' energy: -32.182
flat angles C4'-P-C4' energy: -24.848
flat angles P-C4'-P energy: -26.147
tors. eta vs tors. theta energy: -50.811
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: 405
Temperature: 1.000000
Total energy: -549.794950 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.794950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.983958 (E_RNA)
where:
Base-Base interactions energy: -400.572
where: short stacking energy: -157.101
Base-Backbone interact. energy: -0.008
local terms energy: -149.465556
where:
bonds (distance) C4'-P energy: -18.986
bonds (distance) P-C4' energy: -30.689
flat angles C4'-P-C4' energy: -29.491
flat angles P-C4'-P energy: -22.442
tors. eta vs tors. theta energy: -47.857
Dist. restrs. and SS energy: 0.189 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.062 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 405
Temperature: 1.050000
Total energy: -534.520487 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.520487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.925463 (E_RNA)
where:
Base-Base interactions energy: -380.232
where: short stacking energy: -146.484
Base-Backbone interact. energy: -0.036
local terms energy: -154.657762
where:
bonds (distance) C4'-P energy: -22.953
bonds (distance) P-C4' energy: -27.589
flat angles C4'-P-C4' energy: -33.608
flat angles P-C4'-P energy: -24.743
tors. eta vs tors. theta energy: -45.765
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: 9
=====================================
Write number: 405
Temperature: 1.100000
Total energy: -539.172335 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.172335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.721800 (E_RNA)
where:
Base-Base interactions energy: -388.873
where: short stacking energy: -154.537
Base-Backbone interact. energy: -0.002
local terms energy: -150.846009
where:
bonds (distance) C4'-P energy: -24.446
bonds (distance) P-C4' energy: -24.565
flat angles C4'-P-C4' energy: -28.768
flat angles P-C4'-P energy: -23.582
tors. eta vs tors. theta energy: -49.485
Dist. restrs. and SS energy: 0.549 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 405
Temperature: 1.150000
Total energy: -526.028891 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.028891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.273391 (E_RNA)
where:
Base-Base interactions energy: -368.337
where: short stacking energy: -140.099
Base-Backbone interact. energy: -0.157
local terms energy: -158.059480
where:
bonds (distance) C4'-P energy: -18.845
bonds (distance) P-C4' energy: -34.138
flat angles C4'-P-C4' energy: -31.791
flat angles P-C4'-P energy: -25.171
tors. eta vs tors. theta energy: -48.115
Dist. restrs. and SS energy: 0.244 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.280 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 405
Temperature: 1.200000
Total energy: -496.155278 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -496.155278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -496.672847 (E_RNA)
where:
Base-Base interactions energy: -350.142
where: short stacking energy: -134.795
Base-Backbone interact. energy: -0.587
local terms energy: -145.944099
where:
bonds (distance) C4'-P energy: -30.818
bonds (distance) P-C4' energy: -27.354
flat angles C4'-P-C4' energy: -26.951
flat angles P-C4'-P energy: -17.655
tors. eta vs tors. theta energy: -43.166
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: 405
Temperature: 1.250000
Total energy: -488.324711 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -488.324711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -489.196563 (E_RNA)
where:
Base-Base interactions energy: -357.954
where: short stacking energy: -138.875
Base-Backbone interact. energy: -0.276
local terms energy: -130.966591
where:
bonds (distance) C4'-P energy: -22.728
bonds (distance) P-C4' energy: -24.272
flat angles C4'-P-C4' energy: -25.909
flat angles P-C4'-P energy: -16.322
tors. eta vs tors. theta energy: -41.736
Dist. restrs. and SS energy: 0.872 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 405
Temperature: 1.300000
Total energy: -500.226889 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.226889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.516691 (E_RNA)
where:
Base-Base interactions energy: -367.981
where: short stacking energy: -141.988
Base-Backbone interact. energy: -0.340
local terms energy: -133.217986
where:
bonds (distance) C4'-P energy: -16.719
bonds (distance) P-C4' energy: -26.365
flat angles C4'-P-C4' energy: -22.777
flat angles P-C4'-P energy: -19.592
tors. eta vs tors. theta energy: -47.765
Dist. restrs. and SS energy: 0.290 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.023 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 405
Temperature: 1.350000
Total energy: -433.154261 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -433.154261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -435.289913 (E_RNA)
where:
Base-Base interactions energy: -302.855
where: short stacking energy: -110.416
Base-Backbone interact. energy: -0.343
local terms energy: -132.092521
where:
bonds (distance) C4'-P energy: -28.276
bonds (distance) P-C4' energy: -26.463
flat angles C4'-P-C4' energy: -29.577
flat angles P-C4'-P energy: -12.896
tors. eta vs tors. theta energy: -34.881
Dist. restrs. and SS energy: 2.136 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 406
Temperature: 0.900000
Total energy: -560.160614 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.160614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.338419 (E_RNA)
where:
Base-Base interactions energy: -400.321
where: short stacking energy: -160.831
Base-Backbone interact. energy: -0.001
local terms energy: -160.460358
where:
bonds (distance) C4'-P energy: -28.350
bonds (distance) P-C4' energy: -24.217
flat angles C4'-P-C4' energy: -32.880
flat angles P-C4'-P energy: -23.330
tors. eta vs tors. theta energy: -51.683
Dist. restrs. and SS energy: 0.178 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.444 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 406
Temperature: 0.950000
Total energy: -551.722272 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.722272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.849563 (E_RNA)
where:
Base-Base interactions energy: -393.119
where: short stacking energy: -155.259
Base-Backbone interact. energy: -0.044
local terms energy: -158.686517
where:
bonds (distance) C4'-P energy: -29.512
bonds (distance) P-C4' energy: -29.041
flat angles C4'-P-C4' energy: -25.298
flat angles P-C4'-P energy: -26.662
tors. eta vs tors. theta energy: -48.175
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: 3, replica: 5
=====================================
Write number: 406
Temperature: 1.000000
Total energy: -555.388917 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.388917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.591248 (E_RNA)
where:
Base-Base interactions energy: -395.879
where: short stacking energy: -153.935
Base-Backbone interact. energy: -0.002
local terms energy: -159.710074
where:
bonds (distance) C4'-P energy: -23.261
bonds (distance) P-C4' energy: -29.453
flat angles C4'-P-C4' energy: -32.847
flat angles P-C4'-P energy: -24.994
tors. eta vs tors. theta energy: -49.155
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: 406
Temperature: 1.050000
Total energy: -533.894155 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.894155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.253716 (E_RNA)
where:
Base-Base interactions energy: -382.530
where: short stacking energy: -149.303
Base-Backbone interact. energy: -0.001
local terms energy: -151.723112
where:
bonds (distance) C4'-P energy: -19.238
bonds (distance) P-C4' energy: -28.152
flat angles C4'-P-C4' energy: -30.962
flat angles P-C4'-P energy: -24.355
tors. eta vs tors. theta energy: -49.016
Dist. restrs. and SS energy: 0.360 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 406
Temperature: 1.100000
Total energy: -533.857356 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.857356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.252846 (E_RNA)
where:
Base-Base interactions energy: -374.369
where: short stacking energy: -149.681
Base-Backbone interact. energy: -0.002
local terms energy: -163.926428
where:
bonds (distance) C4'-P energy: -25.759
bonds (distance) P-C4' energy: -33.188
flat angles C4'-P-C4' energy: -31.620
flat angles P-C4'-P energy: -25.469
tors. eta vs tors. theta energy: -47.891
Dist. restrs. and SS energy: 0.395 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 4.044 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 406
Temperature: 1.150000
Total energy: -522.097869 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.097869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.783919 (E_RNA)
where:
Base-Base interactions energy: -372.524
where: short stacking energy: -147.966
Base-Backbone interact. energy: -0.241
local terms energy: -150.986466
where:
bonds (distance) C4'-P energy: -20.534
bonds (distance) P-C4' energy: -28.797
flat angles C4'-P-C4' energy: -34.393
flat angles P-C4'-P energy: -22.789
tors. eta vs tors. theta energy: -44.474
Dist. restrs. and SS energy: 0.686 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.968 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 406
Temperature: 1.200000
Total energy: -521.362236 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.362236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.492032 (E_RNA)
where:
Base-Base interactions energy: -379.858
where: short stacking energy: -144.978
Base-Backbone interact. energy: -0.003
local terms energy: -141.630926
where:
bonds (distance) C4'-P energy: -19.801
bonds (distance) P-C4' energy: -25.465
flat angles C4'-P-C4' energy: -29.801
flat angles P-C4'-P energy: -19.790
tors. eta vs tors. theta energy: -46.773
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: 8
=====================================
Write number: 406
Temperature: 1.250000
Total energy: -489.892360 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -489.892360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -490.063609 (E_RNA)
where:
Base-Base interactions energy: -363.034
where: short stacking energy: -135.608
Base-Backbone interact. energy: -0.010
local terms energy: -127.020217
where:
bonds (distance) C4'-P energy: -20.276
bonds (distance) P-C4' energy: -26.891
flat angles C4'-P-C4' energy: -19.978
flat angles P-C4'-P energy: -16.972
tors. eta vs tors. theta energy: -42.904
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: 9, replica: 1
=====================================
Write number: 406
Temperature: 1.300000
Total energy: -499.295207 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.295207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.674046 (E_RNA)
where:
Base-Base interactions energy: -366.308
where: short stacking energy: -142.498
Base-Backbone interact. energy: 0.603
local terms energy: -133.968587
where:
bonds (distance) C4'-P energy: -23.768
bonds (distance) P-C4' energy: -21.023
flat angles C4'-P-C4' energy: -26.965
flat angles P-C4'-P energy: -15.808
tors. eta vs tors. theta energy: -46.405
Dist. restrs. and SS energy: 0.379 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 406
Temperature: 1.350000
Total energy: -435.870260 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -435.870260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -436.724140 (E_RNA)
where:
Base-Base interactions energy: -319.622
where: short stacking energy: -114.697
Base-Backbone interact. energy: 0.091
local terms energy: -117.192913
where:
bonds (distance) C4'-P energy: -21.044
bonds (distance) P-C4' energy: -25.685
flat angles C4'-P-C4' energy: -22.049
flat angles P-C4'-P energy: -14.157
tors. eta vs tors. theta energy: -34.258
Dist. restrs. and SS energy: 0.854 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 407
Temperature: 0.900000
Total energy: -562.390548 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.390548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.823289 (E_RNA)
where:
Base-Base interactions energy: -397.763
where: short stacking energy: -160.991
Base-Backbone interact. energy: -0.001
local terms energy: -165.059626
where:
bonds (distance) C4'-P energy: -31.327
bonds (distance) P-C4' energy: -27.836
flat angles C4'-P-C4' energy: -31.309
flat angles P-C4'-P energy: -26.453
tors. eta vs tors. theta energy: -48.136
Dist. restrs. and SS energy: 0.433 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 407
Temperature: 0.950000
Total energy: -560.145182 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.145182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.437323 (E_RNA)
where:
Base-Base interactions energy: -400.067
where: short stacking energy: -161.530
Base-Backbone interact. energy: -0.000
local terms energy: -160.862050
where:
bonds (distance) C4'-P energy: -24.832
bonds (distance) P-C4' energy: -30.285
flat angles C4'-P-C4' energy: -37.148
flat angles P-C4'-P energy: -20.570
tors. eta vs tors. theta energy: -48.027
Dist. restrs. and SS energy: 0.292 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.491 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 407
Temperature: 1.000000
Total energy: -550.270664 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.270664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.502903 (E_RNA)
where:
Base-Base interactions energy: -394.587
where: short stacking energy: -150.819
Base-Backbone interact. energy: -0.002
local terms energy: -155.913402
where:
bonds (distance) C4'-P energy: -27.969
bonds (distance) P-C4' energy: -32.549
flat angles C4'-P-C4' energy: -29.507
flat angles P-C4'-P energy: -19.787
tors. eta vs tors. theta energy: -46.100
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: 6
=====================================
Write number: 407
Temperature: 1.050000
Total energy: -535.402347 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.402347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.909009 (E_RNA)
where:
Base-Base interactions energy: -386.626
where: short stacking energy: -155.757
Base-Backbone interact. energy: -0.029
local terms energy: -149.253862
where:
bonds (distance) C4'-P energy: -26.786
bonds (distance) P-C4' energy: -27.448
flat angles C4'-P-C4' energy: -28.545
flat angles P-C4'-P energy: -17.772
tors. eta vs tors. theta energy: -48.703
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: 5, replica: 3
=====================================
Write number: 407
Temperature: 1.100000
Total energy: -530.680023 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.680023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.753130 (E_RNA)
where:
Base-Base interactions energy: -377.344
where: short stacking energy: -143.715
Base-Backbone interact. energy: -0.022
local terms energy: -155.753831
where:
bonds (distance) C4'-P energy: -24.252
bonds (distance) P-C4' energy: -30.476
flat angles C4'-P-C4' energy: -32.720
flat angles P-C4'-P energy: -23.000
tors. eta vs tors. theta energy: -45.307
Dist. restrs. and SS energy: 0.073 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.367 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 407
Temperature: 1.150000
Total energy: -520.523662 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.523662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.020886 (E_RNA)
where:
Base-Base interactions energy: -372.302
where: short stacking energy: -148.711
Base-Backbone interact. energy: -0.120
local terms energy: -149.996365
where:
bonds (distance) C4'-P energy: -24.392
bonds (distance) P-C4' energy: -30.843
flat angles C4'-P-C4' energy: -27.896
flat angles P-C4'-P energy: -19.069
tors. eta vs tors. theta energy: -47.796
Dist. restrs. and SS energy: 0.497 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.397 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 407
Temperature: 1.200000
Total energy: -511.259455 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.259455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.553213 (E_RNA)
where:
Base-Base interactions energy: -373.643
where: short stacking energy: -140.319
Base-Backbone interact. energy: -0.046
local terms energy: -138.841772
where:
bonds (distance) C4'-P energy: -28.479
bonds (distance) P-C4' energy: -22.072
flat angles C4'-P-C4' energy: -26.358
flat angles P-C4'-P energy: -18.362
tors. eta vs tors. theta energy: -43.571
Dist. restrs. and SS energy: 0.294 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.978 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 407
Temperature: 1.250000
Total energy: -494.244667 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -494.244667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -494.494431 (E_RNA)
where:
Base-Base interactions energy: -360.677
where: short stacking energy: -141.323
Base-Backbone interact. energy: -0.114
local terms energy: -134.686169
where:
bonds (distance) C4'-P energy: -22.842
bonds (distance) P-C4' energy: -22.756
flat angles C4'-P-C4' energy: -27.537
flat angles P-C4'-P energy: -20.331
tors. eta vs tors. theta energy: -41.221
Dist. restrs. and SS energy: 0.250 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.983 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 407
Temperature: 1.300000
Total energy: -504.640947 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.640947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.147886 (E_RNA)
where:
Base-Base interactions energy: -360.058
where: short stacking energy: -136.460
Base-Backbone interact. energy: -0.020
local terms energy: -145.070198
where:
bonds (distance) C4'-P energy: -29.045
bonds (distance) P-C4' energy: -25.519
flat angles C4'-P-C4' energy: -27.829
flat angles P-C4'-P energy: -18.504
tors. eta vs tors. theta energy: -44.173
Dist. restrs. and SS energy: 0.507 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 407
Temperature: 1.350000
Total energy: -454.203873 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -454.203873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -455.645935 (E_RNA)
where:
Base-Base interactions energy: -330.055
where: short stacking energy: -123.326
Base-Backbone interact. energy: -0.055
local terms energy: -126.036471
where:
bonds (distance) C4'-P energy: -21.678
bonds (distance) P-C4' energy: -21.921
flat angles C4'-P-C4' energy: -31.070
flat angles P-C4'-P energy: -14.452
tors. eta vs tors. theta energy: -36.916
Dist. restrs. and SS energy: 1.442 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.501 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 408
Temperature: 0.900000
Total energy: -557.448903 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.448903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.498635 (E_RNA)
where:
Base-Base interactions energy: -395.507
where: short stacking energy: -155.418
Base-Backbone interact. energy: -0.001
local terms energy: -161.991031
where:
bonds (distance) C4'-P energy: -24.492
bonds (distance) P-C4' energy: -29.049
flat angles C4'-P-C4' energy: -35.475
flat angles P-C4'-P energy: -26.559
tors. eta vs tors. theta energy: -46.416
Dist. restrs. and SS energy: 0.050 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 408
Temperature: 0.950000
Total energy: -559.069892 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.069892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.231045 (E_RNA)
where:
Base-Base interactions energy: -397.183
where: short stacking energy: -158.076
Base-Backbone interact. energy: -0.001
local terms energy: -162.118638
where:
bonds (distance) C4'-P energy: -27.779
bonds (distance) P-C4' energy: -34.317
flat angles C4'-P-C4' energy: -30.930
flat angles P-C4'-P energy: -18.841
tors. eta vs tors. theta energy: -50.251
Dist. restrs. and SS energy: 0.161 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.071 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 408
Temperature: 1.000000
Total energy: -546.585691 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.585691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.788726 (E_RNA)
where:
Base-Base interactions energy: -392.309
where: short stacking energy: -158.980
Base-Backbone interact. energy: -0.001
local terms energy: -154.478799
where:
bonds (distance) C4'-P energy: -28.486
bonds (distance) P-C4' energy: -25.549
flat angles C4'-P-C4' energy: -33.378
flat angles P-C4'-P energy: -18.857
tors. eta vs tors. theta energy: -48.209
Dist. restrs. and SS energy: 0.203 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 408
Temperature: 1.050000
Total energy: -541.107495 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.107495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.545531 (E_RNA)
where:
Base-Base interactions energy: -383.102
where: short stacking energy: -155.993
Base-Backbone interact. energy: -0.089
local terms energy: -158.354576
where:
bonds (distance) C4'-P energy: -23.959
bonds (distance) P-C4' energy: -31.344
flat angles C4'-P-C4' energy: -32.281
flat angles P-C4'-P energy: -21.754
tors. eta vs tors. theta energy: -49.018
Dist. restrs. and SS energy: 0.438 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 408
Temperature: 1.100000
Total energy: -537.790787 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.790787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.354043 (E_RNA)
where:
Base-Base interactions energy: -386.914
where: short stacking energy: -154.173
Base-Backbone interact. energy: -0.018
local terms energy: -151.423201
where:
bonds (distance) C4'-P energy: -23.795
bonds (distance) P-C4' energy: -26.131
flat angles C4'-P-C4' energy: -30.275
flat angles P-C4'-P energy: -21.037
tors. eta vs tors. theta energy: -50.184
Dist. restrs. and SS energy: 0.563 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.002 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 408
Temperature: 1.150000
Total energy: -520.917583 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.917583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.053421 (E_RNA)
where:
Base-Base interactions energy: -374.428
where: short stacking energy: -143.895
Base-Backbone interact. energy: 0.522
local terms energy: -147.147495
where:
bonds (distance) C4'-P energy: -21.299
bonds (distance) P-C4' energy: -23.095
flat angles C4'-P-C4' energy: -33.136
flat angles P-C4'-P energy: -23.735
tors. eta vs tors. theta energy: -45.883
Dist. restrs. and SS energy: 0.136 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 408
Temperature: 1.200000
Total energy: -515.630205 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.630205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.807189 (E_RNA)
where:
Base-Base interactions energy: -377.858
where: short stacking energy: -154.728
Base-Backbone interact. energy: -0.005
local terms energy: -137.943453
where:
bonds (distance) C4'-P energy: -20.610
bonds (distance) P-C4' energy: -26.143
flat angles C4'-P-C4' energy: -24.912
flat angles P-C4'-P energy: -20.969
tors. eta vs tors. theta energy: -45.309
Dist. restrs. and SS energy: 0.177 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 408
Temperature: 1.250000
Total energy: -482.973701 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -482.973701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -483.575620 (E_RNA)
where:
Base-Base interactions energy: -349.157
where: short stacking energy: -129.735
Base-Backbone interact. energy: -0.017
local terms energy: -134.401687
where:
bonds (distance) C4'-P energy: -24.853
bonds (distance) P-C4' energy: -22.459
flat angles C4'-P-C4' energy: -26.177
flat angles P-C4'-P energy: -22.290
tors. eta vs tors. theta energy: -38.622
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: 10
=====================================
Write number: 408
Temperature: 1.300000
Total energy: -464.819572 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -464.819572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -466.174753 (E_RNA)
where:
Base-Base interactions energy: -334.118
where: short stacking energy: -128.767
Base-Backbone interact. energy: 1.782
local terms energy: -133.838994
where:
bonds (distance) C4'-P energy: -17.151
bonds (distance) P-C4' energy: -29.121
flat angles C4'-P-C4' energy: -30.689
flat angles P-C4'-P energy: -21.391
tors. eta vs tors. theta energy: -35.488
Dist. restrs. and SS energy: 1.355 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 408
Temperature: 1.350000
Total energy: -483.522547 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -483.522547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -483.734766 (E_RNA)
where:
Base-Base interactions energy: -357.707
where: short stacking energy: -135.145
Base-Backbone interact. energy: -0.029
local terms energy: -125.998276
where:
bonds (distance) C4'-P energy: -24.735
bonds (distance) P-C4' energy: -16.950
flat angles C4'-P-C4' energy: -28.209
flat angles P-C4'-P energy: -12.304
tors. eta vs tors. theta energy: -43.800
Dist. restrs. and SS energy: 0.212 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 409
Temperature: 0.900000
Total energy: -568.153720 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -568.153720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -568.656299 (E_RNA)
where:
Base-Base interactions energy: -396.409
where: short stacking energy: -157.258
Base-Backbone interact. energy: -0.013
local terms energy: -172.233483
where:
bonds (distance) C4'-P energy: -27.122
bonds (distance) P-C4' energy: -32.289
flat angles C4'-P-C4' energy: -35.371
flat angles P-C4'-P energy: -26.581
tors. eta vs tors. theta energy: -50.872
Dist. restrs. and SS energy: 0.503 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 409
Temperature: 0.950000
Total energy: -553.201865 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.201865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.241227 (E_RNA)
where:
Base-Base interactions energy: -401.413
where: short stacking energy: -157.640
Base-Backbone interact. energy: -0.022
local terms energy: -151.806442
where:
bonds (distance) C4'-P energy: -25.278
bonds (distance) P-C4' energy: -27.312
flat angles C4'-P-C4' energy: -30.926
flat angles P-C4'-P energy: -22.425
tors. eta vs tors. theta energy: -45.866
Dist. restrs. and SS energy: 0.039 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 409
Temperature: 1.000000
Total energy: -550.032623 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.032623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.428261 (E_RNA)
where:
Base-Base interactions energy: -390.139
where: short stacking energy: -155.613
Base-Backbone interact. energy: -0.240
local terms energy: -160.048755
where:
bonds (distance) C4'-P energy: -23.912
bonds (distance) P-C4' energy: -28.376
flat angles C4'-P-C4' energy: -35.985
flat angles P-C4'-P energy: -23.249
tors. eta vs tors. theta energy: -48.527
Dist. restrs. and SS energy: 0.396 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 409
Temperature: 1.050000
Total energy: -534.138227 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.138227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.306754 (E_RNA)
where:
Base-Base interactions energy: -376.771
where: short stacking energy: -141.978
Base-Backbone interact. energy: -0.001
local terms energy: -158.222035
where:
bonds (distance) C4'-P energy: -27.791
bonds (distance) P-C4' energy: -31.850
flat angles C4'-P-C4' energy: -31.094
flat angles P-C4'-P energy: -21.217
tors. eta vs tors. theta energy: -46.271
Dist. restrs. and SS energy: 0.169 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.687 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 409
Temperature: 1.100000
Total energy: -530.260657 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.260657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.829260 (E_RNA)
where:
Base-Base interactions energy: -377.441
where: short stacking energy: -145.775
Base-Backbone interact. energy: -0.062
local terms energy: -153.837696
where:
bonds (distance) C4'-P energy: -22.235
bonds (distance) P-C4' energy: -30.171
flat angles C4'-P-C4' energy: -30.537
flat angles P-C4'-P energy: -24.176
tors. eta vs tors. theta energy: -46.719
Dist. restrs. and SS energy: 0.569 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.512 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 409
Temperature: 1.150000
Total energy: -505.262596 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.262596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.635483 (E_RNA)
where:
Base-Base interactions energy: -356.567
where: short stacking energy: -137.045
Base-Backbone interact. energy: -0.532
local terms energy: -149.139833
where:
bonds (distance) C4'-P energy: -28.785
bonds (distance) P-C4' energy: -33.323
flat angles C4'-P-C4' energy: -23.623
flat angles P-C4'-P energy: -17.209
tors. eta vs tors. theta energy: -46.201
Dist. restrs. and SS energy: 0.373 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.603 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 409
Temperature: 1.200000
Total energy: -518.336329 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.336329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.683045 (E_RNA)
where:
Base-Base interactions energy: -370.945
where: short stacking energy: -138.823
Base-Backbone interact. energy: -0.015
local terms energy: -147.971226
where:
bonds (distance) C4'-P energy: -26.339
bonds (distance) P-C4' energy: -26.376
flat angles C4'-P-C4' energy: -31.122
flat angles P-C4'-P energy: -18.943
tors. eta vs tors. theta energy: -45.191
Dist. restrs. and SS energy: 0.347 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.248 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 409
Temperature: 1.250000
Total energy: -474.985393 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -474.985393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -475.320569 (E_RNA)
where:
Base-Base interactions energy: -348.255
where: short stacking energy: -124.097
Base-Backbone interact. energy: 3.162
local terms energy: -130.227610
where:
bonds (distance) C4'-P energy: -24.159
bonds (distance) P-C4' energy: -19.018
flat angles C4'-P-C4' energy: -29.983
flat angles P-C4'-P energy: -16.606
tors. eta vs tors. theta energy: -40.462
Dist. restrs. and SS energy: 0.335 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 409
Temperature: 1.300000
Total energy: -483.176598 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -483.176598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -484.280726 (E_RNA)
where:
Base-Base interactions energy: -338.765
where: short stacking energy: -128.033
Base-Backbone interact. energy: -0.094
local terms energy: -145.422274
where:
bonds (distance) C4'-P energy: -27.055
bonds (distance) P-C4' energy: -27.532
flat angles C4'-P-C4' energy: -24.174
flat angles P-C4'-P energy: -24.189
tors. eta vs tors. theta energy: -42.472
Dist. restrs. and SS energy: 1.104 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 409
Temperature: 1.350000
Total energy: -476.890880 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -476.890880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -477.340182 (E_RNA)
where:
Base-Base interactions energy: -347.612
where: short stacking energy: -136.213
Base-Backbone interact. energy: 0.265
local terms energy: -129.992994
where:
bonds (distance) C4'-P energy: -23.303
bonds (distance) P-C4' energy: -25.608
flat angles C4'-P-C4' energy: -22.715
flat angles P-C4'-P energy: -15.588
tors. eta vs tors. theta energy: -42.779
Dist. restrs. and SS energy: 0.449 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 410
Temperature: 0.900000
Total energy: -559.845333 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.845333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.923187 (E_RNA)
where:
Base-Base interactions energy: -394.430
where: short stacking energy: -156.948
Base-Backbone interact. energy: -0.315
local terms energy: -165.177758
where:
bonds (distance) C4'-P energy: -29.702
bonds (distance) P-C4' energy: -26.719
flat angles C4'-P-C4' energy: -34.057
flat angles P-C4'-P energy: -26.394
tors. eta vs tors. theta energy: -48.305
Dist. restrs. and SS energy: 0.078 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 410
Temperature: 0.950000
Total energy: -564.960796 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -564.960796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.249448 (E_RNA)
where:
Base-Base interactions energy: -404.092
where: short stacking energy: -157.896
Base-Backbone interact. energy: -0.009
local terms energy: -161.148059
where:
bonds (distance) C4'-P energy: -25.589
bonds (distance) P-C4' energy: -30.763
flat angles C4'-P-C4' energy: -32.657
flat angles P-C4'-P energy: -25.012
tors. eta vs tors. theta energy: -47.127
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: 7
=====================================
Write number: 410
Temperature: 1.000000
Total energy: -549.059338 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.059338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.198427 (E_RNA)
where:
Base-Base interactions energy: -391.469
where: short stacking energy: -152.420
Base-Backbone interact. energy: -0.001
local terms energy: -157.728578
where:
bonds (distance) C4'-P energy: -23.311
bonds (distance) P-C4' energy: -26.229
flat angles C4'-P-C4' energy: -32.997
flat angles P-C4'-P energy: -25.726
tors. eta vs tors. theta energy: -49.466
Dist. restrs. and SS energy: 0.139 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 410
Temperature: 1.050000
Total energy: -542.261561 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.261561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.361401 (E_RNA)
where:
Base-Base interactions energy: -393.349
where: short stacking energy: -153.186
Base-Backbone interact. energy: 0.305
local terms energy: -150.815657
where:
bonds (distance) C4'-P energy: -27.316
bonds (distance) P-C4' energy: -19.357
flat angles C4'-P-C4' energy: -31.930
flat angles P-C4'-P energy: -25.174
tors. eta vs tors. theta energy: -47.038
Dist. restrs. and SS energy: 0.100 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.498 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 410
Temperature: 1.100000
Total energy: -528.704280 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.704280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.952365 (E_RNA)
where:
Base-Base interactions energy: -385.039
where: short stacking energy: -149.055
Base-Backbone interact. energy: -0.241
local terms energy: -143.671692
where:
bonds (distance) C4'-P energy: -20.526
bonds (distance) P-C4' energy: -28.058
flat angles C4'-P-C4' energy: -30.901
flat angles P-C4'-P energy: -19.485
tors. eta vs tors. theta energy: -44.701
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: 2
=====================================
Write number: 410
Temperature: 1.150000
Total energy: -488.498734 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -488.498734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -489.292318 (E_RNA)
where:
Base-Base interactions energy: -353.708
where: short stacking energy: -140.514
Base-Backbone interact. energy: -0.172
local terms energy: -135.591535
where:
bonds (distance) C4'-P energy: -28.069
bonds (distance) P-C4' energy: -21.780
flat angles C4'-P-C4' energy: -24.998
flat angles P-C4'-P energy: -19.351
tors. eta vs tors. theta energy: -41.394
Dist. restrs. and SS energy: 0.794 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.179 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 410
Temperature: 1.200000
Total energy: -525.952109 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.952109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.444912 (E_RNA)
where:
Base-Base interactions energy: -378.106
where: short stacking energy: -150.226
Base-Backbone interact. energy: -0.008
local terms energy: -148.459408
where:
bonds (distance) C4'-P energy: -25.130
bonds (distance) P-C4' energy: -23.722
flat angles C4'-P-C4' energy: -29.949
flat angles P-C4'-P energy: -22.005
tors. eta vs tors. theta energy: -47.654
Dist. restrs. and SS energy: 0.493 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.128 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 410
Temperature: 1.250000
Total energy: -458.572714 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -458.572714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -459.693197 (E_RNA)
where:
Base-Base interactions energy: -342.004
where: short stacking energy: -130.459
Base-Backbone interact. energy: -0.011
local terms energy: -118.372158
where:
bonds (distance) C4'-P energy: -21.508
bonds (distance) P-C4' energy: -16.104
flat angles C4'-P-C4' energy: -26.998
flat angles P-C4'-P energy: -13.942
tors. eta vs tors. theta energy: -39.820
Dist. restrs. and SS energy: 1.120 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.694 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 410
Temperature: 1.300000
Total energy: -485.762472 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -485.762472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -486.419535 (E_RNA)
where:
Base-Base interactions energy: -350.672
where: short stacking energy: -137.815
Base-Backbone interact. energy: -0.023
local terms energy: -138.215872
where:
bonds (distance) C4'-P energy: -25.471
bonds (distance) P-C4' energy: -22.540
flat angles C4'-P-C4' energy: -32.321
flat angles P-C4'-P energy: -18.865
tors. eta vs tors. theta energy: -39.020
Dist. restrs. and SS energy: 0.657 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.491 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 410
Temperature: 1.350000
Total energy: -477.576798 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -477.576798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -477.973634 (E_RNA)
where:
Base-Base interactions energy: -350.845
where: short stacking energy: -133.686
Base-Backbone interact. energy: -0.076
local terms energy: -127.052955
where:
bonds (distance) C4'-P energy: -19.583
bonds (distance) P-C4' energy: -22.086
flat angles C4'-P-C4' energy: -25.410
flat angles P-C4'-P energy: -17.925
tors. eta vs tors. theta energy: -42.048
Dist. restrs. and SS energy: 0.397 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 411
Temperature: 0.900000
Total energy: -566.031544 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -566.031544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -566.545738 (E_RNA)
where:
Base-Base interactions energy: -403.286
where: short stacking energy: -160.674
Base-Backbone interact. energy: -0.005
local terms energy: -163.255077
where:
bonds (distance) C4'-P energy: -27.658
bonds (distance) P-C4' energy: -26.596
flat angles C4'-P-C4' energy: -32.873
flat angles P-C4'-P energy: -24.705
tors. eta vs tors. theta energy: -51.423
Dist. restrs. and SS energy: 0.514 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 411
Temperature: 0.950000
Total energy: -550.291073 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.291073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.529574 (E_RNA)
where:
Base-Base interactions energy: -397.161
where: short stacking energy: -154.155
Base-Backbone interact. energy: -0.001
local terms energy: -153.367427
where:
bonds (distance) C4'-P energy: -22.358
bonds (distance) P-C4' energy: -27.086
flat angles C4'-P-C4' energy: -29.787
flat angles P-C4'-P energy: -26.329
tors. eta vs tors. theta energy: -47.807
Dist. restrs. and SS energy: 0.239 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 411
Temperature: 1.000000
Total energy: -538.980157 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.980157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.306152 (E_RNA)
where:
Base-Base interactions energy: -384.910
where: short stacking energy: -153.218
Base-Backbone interact. energy: -0.042
local terms energy: -154.353480
where:
bonds (distance) C4'-P energy: -28.870
bonds (distance) P-C4' energy: -29.799
flat angles C4'-P-C4' energy: -27.350
flat angles P-C4'-P energy: -20.797
tors. eta vs tors. theta energy: -47.538
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: 9
=====================================
Write number: 411
Temperature: 1.050000
Total energy: -537.750243 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.750243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.142509 (E_RNA)
where:
Base-Base interactions energy: -388.525
where: short stacking energy: -152.930
Base-Backbone interact. energy: -0.004
local terms energy: -150.700705
where:
bonds (distance) C4'-P energy: -30.117
bonds (distance) P-C4' energy: -30.917
flat angles C4'-P-C4' energy: -25.441
flat angles P-C4'-P energy: -18.677
tors. eta vs tors. theta energy: -45.549
Dist. restrs. and SS energy: 0.392 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.087 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 411
Temperature: 1.100000
Total energy: -532.308141 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.308141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.790965 (E_RNA)
where:
Base-Base interactions energy: -375.446
where: short stacking energy: -147.149
Base-Backbone interact. energy: -0.003
local terms energy: -157.342251
where:
bonds (distance) C4'-P energy: -23.185
bonds (distance) P-C4' energy: -28.993
flat angles C4'-P-C4' energy: -35.366
flat angles P-C4'-P energy: -20.279
tors. eta vs tors. theta energy: -49.520
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: 3
=====================================
Write number: 411
Temperature: 1.150000
Total energy: -535.762664 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.762664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.916427 (E_RNA)
where:
Base-Base interactions energy: -381.621
where: short stacking energy: -147.352
Base-Backbone interact. energy: -0.017
local terms energy: -154.845729
where:
bonds (distance) C4'-P energy: -25.845
bonds (distance) P-C4' energy: -29.113
flat angles C4'-P-C4' energy: -32.993
flat angles P-C4'-P energy: -19.477
tors. eta vs tors. theta energy: -47.418
Dist. restrs. and SS energy: 0.154 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.568 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 411
Temperature: 1.200000
Total energy: -503.539899 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.539899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.016670 (E_RNA)
where:
Base-Base interactions energy: -366.694
where: short stacking energy: -144.293
Base-Backbone interact. energy: -0.095
local terms energy: -137.274887
where:
bonds (distance) C4'-P energy: -24.110
bonds (distance) P-C4' energy: -23.009
flat angles C4'-P-C4' energy: -24.461
flat angles P-C4'-P energy: -17.433
tors. eta vs tors. theta energy: -48.262
Dist. restrs. and SS energy: 0.477 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.047 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 411
Temperature: 1.250000
Total energy: -484.780198 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -484.780198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -485.196823 (E_RNA)
where:
Base-Base interactions energy: -344.974
where: short stacking energy: -134.609
Base-Backbone interact. energy: -0.017
local terms energy: -140.206057
where:
bonds (distance) C4'-P energy: -22.245
bonds (distance) P-C4' energy: -31.296
flat angles C4'-P-C4' energy: -23.760
flat angles P-C4'-P energy: -24.191
tors. eta vs tors. theta energy: -38.714
Dist. restrs. and SS energy: 0.417 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 411
Temperature: 1.300000
Total energy: -467.171498 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -467.171498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -467.830068 (E_RNA)
where:
Base-Base interactions energy: -343.627
where: short stacking energy: -131.121
Base-Backbone interact. energy: -0.002
local terms energy: -124.201022
where:
bonds (distance) C4'-P energy: -24.571
bonds (distance) P-C4' energy: -20.530
flat angles C4'-P-C4' energy: -21.096
flat angles P-C4'-P energy: -16.634
tors. eta vs tors. theta energy: -41.371
Dist. restrs. and SS energy: 0.659 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 411
Temperature: 1.350000
Total energy: -504.525983 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.525983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.854288 (E_RNA)
where:
Base-Base interactions energy: -379.041
where: short stacking energy: -143.613
Base-Backbone interact. energy: 1.026
local terms energy: -126.839415
where:
bonds (distance) C4'-P energy: -16.996
bonds (distance) P-C4' energy: -17.472
flat angles C4'-P-C4' energy: -28.860
flat angles P-C4'-P energy: -18.825
tors. eta vs tors. theta energy: -44.686
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: 5
=====================================
Write number: 412
Temperature: 0.900000
Total energy: -568.847163 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -568.847163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -568.855724 (E_RNA)
where:
Base-Base interactions energy: -395.475
where: short stacking energy: -153.877
Base-Backbone interact. energy: -0.002
local terms energy: -173.663549
where:
bonds (distance) C4'-P energy: -30.254
bonds (distance) P-C4' energy: -29.111
flat angles C4'-P-C4' energy: -35.618
flat angles P-C4'-P energy: -29.625
tors. eta vs tors. theta energy: -49.056
Dist. restrs. and SS energy: 0.009 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.285 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 412
Temperature: 0.950000
Total energy: -556.356478 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.356478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.484561 (E_RNA)
where:
Base-Base interactions energy: -398.883
where: short stacking energy: -157.555
Base-Backbone interact. energy: -0.016
local terms energy: -157.585272
where:
bonds (distance) C4'-P energy: -28.180
bonds (distance) P-C4' energy: -29.474
flat angles C4'-P-C4' energy: -29.852
flat angles P-C4'-P energy: -20.642
tors. eta vs tors. theta energy: -49.436
Dist. restrs. and SS energy: 0.128 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 412
Temperature: 1.000000
Total energy: -536.576183 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.576183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.814697 (E_RNA)
where:
Base-Base interactions energy: -393.137
where: short stacking energy: -153.493
Base-Backbone interact. energy: -0.003
local terms energy: -143.674234
where:
bonds (distance) C4'-P energy: -28.176
bonds (distance) P-C4' energy: -26.404
flat angles C4'-P-C4' energy: -24.579
flat angles P-C4'-P energy: -19.914
tors. eta vs tors. theta energy: -44.600
Dist. restrs. and SS energy: 0.239 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 412
Temperature: 1.050000
Total energy: -537.393786 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.393786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.993918 (E_RNA)
where:
Base-Base interactions energy: -383.431
where: short stacking energy: -146.190
Base-Backbone interact. energy: -0.378
local terms energy: -154.386814
where:
bonds (distance) C4'-P energy: -24.609
bonds (distance) P-C4' energy: -30.110
flat angles C4'-P-C4' energy: -29.763
flat angles P-C4'-P energy: -22.333
tors. eta vs tors. theta energy: -47.572
Dist. restrs. and SS energy: 0.600 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.201 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 412
Temperature: 1.100000
Total energy: -518.341063 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.341063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.444197 (E_RNA)
where:
Base-Base interactions energy: -379.038
where: short stacking energy: -147.358
Base-Backbone interact. energy: -0.017
local terms energy: -140.112433
where:
bonds (distance) C4'-P energy: -25.348
bonds (distance) P-C4' energy: -21.673
flat angles C4'-P-C4' energy: -27.769
flat angles P-C4'-P energy: -22.662
tors. eta vs tors. theta energy: -42.660
Dist. restrs. and SS energy: 0.103 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.723 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 412
Temperature: 1.150000
Total energy: -529.235622 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.235622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.642149 (E_RNA)
where:
Base-Base interactions energy: -381.049
where: short stacking energy: -155.981
Base-Backbone interact. energy: -0.003
local terms energy: -149.895392
where:
bonds (distance) C4'-P energy: -27.748
bonds (distance) P-C4' energy: -30.562
flat angles C4'-P-C4' energy: -27.114
flat angles P-C4'-P energy: -18.785
tors. eta vs tors. theta energy: -45.686
Dist. restrs. and SS energy: 0.407 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.305 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 412
Temperature: 1.200000
Total energy: -492.860996 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -492.860996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -493.204389 (E_RNA)
where:
Base-Base interactions energy: -364.739
where: short stacking energy: -135.101
Base-Backbone interact. energy: -0.034
local terms energy: -130.039380
where:
bonds (distance) C4'-P energy: -16.325
bonds (distance) P-C4' energy: -21.725
flat angles C4'-P-C4' energy: -33.086
flat angles P-C4'-P energy: -21.408
tors. eta vs tors. theta energy: -37.495
Dist. restrs. and SS energy: 0.343 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.608 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 412
Temperature: 1.250000
Total energy: -482.247416 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -482.247416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -482.387706 (E_RNA)
where:
Base-Base interactions energy: -347.867
where: short stacking energy: -129.820
Base-Backbone interact. energy: 1.091
local terms energy: -135.611476
where:
bonds (distance) C4'-P energy: -26.103
bonds (distance) P-C4' energy: -22.491
flat angles C4'-P-C4' energy: -28.588
flat angles P-C4'-P energy: -13.740
tors. eta vs tors. theta energy: -44.689
Dist. restrs. and SS energy: 0.140 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 412
Temperature: 1.300000
Total energy: -491.729021 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -491.729021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -491.837265 (E_RNA)
where:
Base-Base interactions energy: -361.952
where: short stacking energy: -131.077
Base-Backbone interact. energy: -0.055
local terms energy: -130.121671
where:
bonds (distance) C4'-P energy: -16.072
bonds (distance) P-C4' energy: -27.618
flat angles C4'-P-C4' energy: -26.928
flat angles P-C4'-P energy: -16.177
tors. eta vs tors. theta energy: -43.327
Dist. restrs. and SS energy: 0.108 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.292 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 412
Temperature: 1.350000
Total energy: -483.029450 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -483.029450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -483.301768 (E_RNA)
where:
Base-Base interactions energy: -363.892
where: short stacking energy: -139.726
Base-Backbone interact. energy: -0.008
local terms energy: -119.665879
where:
bonds (distance) C4'-P energy: -19.345
bonds (distance) P-C4' energy: -13.528
flat angles C4'-P-C4' energy: -22.003
flat angles P-C4'-P energy: -20.946
tors. eta vs tors. theta energy: -43.843
Dist. restrs. and SS energy: 0.272 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.264 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 413
Temperature: 0.900000
Total energy: -578.324974 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -578.324974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -578.649010 (E_RNA)
where:
Base-Base interactions energy: -412.285
where: short stacking energy: -166.567
Base-Backbone interact. energy: -0.001
local terms energy: -166.362907
where:
bonds (distance) C4'-P energy: -27.423
bonds (distance) P-C4' energy: -27.565
flat angles C4'-P-C4' energy: -35.749
flat angles P-C4'-P energy: -23.620
tors. eta vs tors. theta energy: -52.007
Dist. restrs. and SS energy: 0.324 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 413
Temperature: 0.950000
Total energy: -543.385906 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.385906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.639372 (E_RNA)
where:
Base-Base interactions energy: -382.214
where: short stacking energy: -142.468
Base-Backbone interact. energy: -0.595
local terms energy: -160.829569
where:
bonds (distance) C4'-P energy: -29.523
bonds (distance) P-C4' energy: -32.817
flat angles C4'-P-C4' energy: -32.160
flat angles P-C4'-P energy: -25.393
tors. eta vs tors. theta energy: -40.936
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: 4
=====================================
Write number: 413
Temperature: 1.000000
Total energy: -543.777879 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.777879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.911567 (E_RNA)
where:
Base-Base interactions energy: -387.294
where: short stacking energy: -152.084
Base-Backbone interact. energy: -0.009
local terms energy: -157.080139
where:
bonds (distance) C4'-P energy: -28.391
bonds (distance) P-C4' energy: -25.413
flat angles C4'-P-C4' energy: -32.545
flat angles P-C4'-P energy: -23.220
tors. eta vs tors. theta energy: -47.511
Dist. restrs. and SS energy: 0.134 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.472 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 413
Temperature: 1.050000
Total energy: -535.867085 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.867085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.173887 (E_RNA)
where:
Base-Base interactions energy: -375.317
where: short stacking energy: -147.450
Base-Backbone interact. energy: -0.008
local terms energy: -160.859748
where:
bonds (distance) C4'-P energy: -32.184
bonds (distance) P-C4' energy: -26.489
flat angles C4'-P-C4' energy: -33.455
flat angles P-C4'-P energy: -21.015
tors. eta vs tors. theta energy: -47.717
Dist. restrs. and SS energy: 0.307 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.010 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 413
Temperature: 1.100000
Total energy: -531.001263 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.001263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.155592 (E_RNA)
where:
Base-Base interactions energy: -386.218
where: short stacking energy: -155.803
Base-Backbone interact. energy: -0.304
local terms energy: -145.133971
where:
bonds (distance) C4'-P energy: -18.524
bonds (distance) P-C4' energy: -24.489
flat angles C4'-P-C4' energy: -32.274
flat angles P-C4'-P energy: -21.909
tors. eta vs tors. theta energy: -47.939
Dist. restrs. and SS energy: 0.154 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.500 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 413
Temperature: 1.150000
Total energy: -500.121545 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.121545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.363072 (E_RNA)
where:
Base-Base interactions energy: -366.813
where: short stacking energy: -140.198
Base-Backbone interact. energy: -0.348
local terms energy: -133.202240
where:
bonds (distance) C4'-P energy: -25.410
bonds (distance) P-C4' energy: -22.341
flat angles C4'-P-C4' energy: -26.209
flat angles P-C4'-P energy: -19.142
tors. eta vs tors. theta energy: -40.099
Dist. restrs. and SS energy: 0.242 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 413
Temperature: 1.200000
Total energy: -519.097107 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.097107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.355412 (E_RNA)
where:
Base-Base interactions energy: -377.480
where: short stacking energy: -148.959
Base-Backbone interact. energy: -0.027
local terms energy: -141.848321
where:
bonds (distance) C4'-P energy: -26.184
bonds (distance) P-C4' energy: -19.801
flat angles C4'-P-C4' energy: -28.062
flat angles P-C4'-P energy: -21.793
tors. eta vs tors. theta energy: -46.009
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: 2
=====================================
Write number: 413
Temperature: 1.250000
Total energy: -499.877033 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.877033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.046664 (E_RNA)
where:
Base-Base interactions energy: -367.211
where: short stacking energy: -140.798
Base-Backbone interact. energy: 0.258
local terms energy: -133.093021
where:
bonds (distance) C4'-P energy: -19.276
bonds (distance) P-C4' energy: -27.934
flat angles C4'-P-C4' energy: -25.859
flat angles P-C4'-P energy: -18.283
tors. eta vs tors. theta energy: -41.741
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: 9, replica: 1
=====================================
Write number: 413
Temperature: 1.300000
Total energy: -491.825465 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -491.825465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -492.270467 (E_RNA)
where:
Base-Base interactions energy: -361.507
where: short stacking energy: -140.940
Base-Backbone interact. energy: -0.003
local terms energy: -130.785929
where:
bonds (distance) C4'-P energy: -11.532
bonds (distance) P-C4' energy: -30.040
flat angles C4'-P-C4' energy: -27.948
flat angles P-C4'-P energy: -14.787
tors. eta vs tors. theta energy: -46.479
Dist. restrs. and SS energy: 0.445 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.025 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 413
Temperature: 1.350000
Total energy: -480.664456 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -480.664456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -482.099370 (E_RNA)
where:
Base-Base interactions energy: -344.071
where: short stacking energy: -130.109
Base-Backbone interact. energy: -0.005
local terms energy: -138.108865
where:
bonds (distance) C4'-P energy: -24.283
bonds (distance) P-C4' energy: -27.410
flat angles C4'-P-C4' energy: -28.751
flat angles P-C4'-P energy: -15.707
tors. eta vs tors. theta energy: -41.958
Dist. restrs. and SS energy: 1.435 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.086 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 414
Temperature: 0.900000
Total energy: -559.233957 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.233957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.474307 (E_RNA)
where:
Base-Base interactions energy: -396.813
where: short stacking energy: -157.320
Base-Backbone interact. energy: -0.016
local terms energy: -162.645147
where:
bonds (distance) C4'-P energy: -30.010
bonds (distance) P-C4' energy: -29.502
flat angles C4'-P-C4' energy: -32.645
flat angles P-C4'-P energy: -19.787
tors. eta vs tors. theta energy: -50.701
Dist. restrs. and SS energy: 0.240 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 414
Temperature: 0.950000
Total energy: -565.204845 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.204845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.355699 (E_RNA)
where:
Base-Base interactions energy: -403.658
where: short stacking energy: -159.162
Base-Backbone interact. energy: -0.001
local terms energy: -161.697559
where:
bonds (distance) C4'-P energy: -30.581
bonds (distance) P-C4' energy: -28.840
flat angles C4'-P-C4' energy: -28.352
flat angles P-C4'-P energy: -25.861
tors. eta vs tors. theta energy: -48.064
Dist. restrs. and SS energy: 0.151 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 414
Temperature: 1.000000
Total energy: -545.403058 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.403058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.555275 (E_RNA)
where:
Base-Base interactions energy: -391.125
where: short stacking energy: -147.889
Base-Backbone interact. energy: -0.044
local terms energy: -154.729584
where:
bonds (distance) C4'-P energy: -23.820
bonds (distance) P-C4' energy: -30.364
flat angles C4'-P-C4' energy: -31.074
flat angles P-C4'-P energy: -24.845
tors. eta vs tors. theta energy: -44.626
Dist. restrs. and SS energy: 0.152 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.343 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 414
Temperature: 1.050000
Total energy: -533.298339 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.298339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.647513 (E_RNA)
where:
Base-Base interactions energy: -383.819
where: short stacking energy: -148.500
Base-Backbone interact. energy: -0.597
local terms energy: -149.231142
where:
bonds (distance) C4'-P energy: -22.906
bonds (distance) P-C4' energy: -22.375
flat angles C4'-P-C4' energy: -32.440
flat angles P-C4'-P energy: -21.141
tors. eta vs tors. theta energy: -50.369
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: 9
=====================================
Write number: 414
Temperature: 1.100000
Total energy: -533.983149 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.983149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.236083 (E_RNA)
where:
Base-Base interactions energy: -383.037
where: short stacking energy: -150.709
Base-Backbone interact. energy: -0.027
local terms energy: -151.172450
where:
bonds (distance) C4'-P energy: -20.828
bonds (distance) P-C4' energy: -29.946
flat angles C4'-P-C4' energy: -32.532
flat angles P-C4'-P energy: -21.509
tors. eta vs tors. theta energy: -46.357
Dist. restrs. and SS energy: 0.253 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 414
Temperature: 1.150000
Total energy: -488.860735 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -488.860735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -489.260410 (E_RNA)
where:
Base-Base interactions energy: -351.637
where: short stacking energy: -129.081
Base-Backbone interact. energy: 1.566
local terms energy: -139.189787
where:
bonds (distance) C4'-P energy: -26.446
bonds (distance) P-C4' energy: -29.501
flat angles C4'-P-C4' energy: -29.345
flat angles P-C4'-P energy: -15.406
tors. eta vs tors. theta energy: -38.493
Dist. restrs. and SS energy: 0.400 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 414
Temperature: 1.200000
Total energy: -506.217377 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.217377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.779915 (E_RNA)
where:
Base-Base interactions energy: -357.195
where: short stacking energy: -136.488
Base-Backbone interact. energy: -0.001
local terms energy: -149.583601
where:
bonds (distance) C4'-P energy: -24.824
bonds (distance) P-C4' energy: -31.064
flat angles C4'-P-C4' energy: -31.842
flat angles P-C4'-P energy: -18.519
tors. eta vs tors. theta energy: -43.334
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: 6
=====================================
Write number: 414
Temperature: 1.250000
Total energy: -514.715408 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.715408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.198198 (E_RNA)
where:
Base-Base interactions energy: -363.834
where: short stacking energy: -142.726
Base-Backbone interact. energy: -0.041
local terms energy: -151.439424
where:
bonds (distance) C4'-P energy: -26.328
bonds (distance) P-C4' energy: -25.879
flat angles C4'-P-C4' energy: -29.943
flat angles P-C4'-P energy: -22.999
tors. eta vs tors. theta energy: -46.291
Dist. restrs. and SS energy: 0.483 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.116 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 414
Temperature: 1.300000
Total energy: -475.268243 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -475.268243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -475.859315 (E_RNA)
where:
Base-Base interactions energy: -353.986
where: short stacking energy: -136.665
Base-Backbone interact. energy: 0.541
local terms energy: -122.414510
where:
bonds (distance) C4'-P energy: -9.647
bonds (distance) P-C4' energy: -23.436
flat angles C4'-P-C4' energy: -26.785
flat angles P-C4'-P energy: -20.294
tors. eta vs tors. theta energy: -42.252
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: 414
Temperature: 1.350000
Total energy: -499.781937 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.781937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.993468 (E_RNA)
where:
Base-Base interactions energy: -371.083
where: short stacking energy: -141.617
Base-Backbone interact. energy: -0.114
local terms energy: -132.679874
where:
bonds (distance) C4'-P energy: -23.936
bonds (distance) P-C4' energy: -24.552
flat angles C4'-P-C4' energy: -26.070
flat angles P-C4'-P energy: -17.758
tors. eta vs tors. theta energy: -40.364
Dist. restrs. and SS energy: 0.212 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.884 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 415
Temperature: 0.900000
Total energy: -557.301740 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.301740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.407839 (E_RNA)
where:
Base-Base interactions energy: -398.153
where: short stacking energy: -160.629
Base-Backbone interact. energy: -0.330
local terms energy: -158.925271
where:
bonds (distance) C4'-P energy: -29.811
bonds (distance) P-C4' energy: -30.579
flat angles C4'-P-C4' energy: -26.593
flat angles P-C4'-P energy: -24.367
tors. eta vs tors. theta energy: -47.575
Dist. restrs. and SS energy: 0.106 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 415
Temperature: 0.950000
Total energy: -567.782625 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -567.782625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -568.038255 (E_RNA)
where:
Base-Base interactions energy: -399.054
where: short stacking energy: -157.238
Base-Backbone interact. energy: -0.007
local terms energy: -168.977540
where:
bonds (distance) C4'-P energy: -29.186
bonds (distance) P-C4' energy: -32.884
flat angles C4'-P-C4' energy: -31.262
flat angles P-C4'-P energy: -25.206
tors. eta vs tors. theta energy: -50.439
Dist. restrs. and SS energy: 0.256 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 415
Temperature: 1.000000
Total energy: -533.506873 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.506873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.079836 (E_RNA)
where:
Base-Base interactions energy: -385.222
where: short stacking energy: -152.157
Base-Backbone interact. energy: -0.001
local terms energy: -148.856545
where:
bonds (distance) C4'-P energy: -19.623
bonds (distance) P-C4' energy: -28.469
flat angles C4'-P-C4' energy: -31.441
flat angles P-C4'-P energy: -22.887
tors. eta vs tors. theta energy: -46.436
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: 415
Temperature: 1.050000
Total energy: -544.969934 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.969934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.149696 (E_RNA)
where:
Base-Base interactions energy: -384.005
where: short stacking energy: -153.740
Base-Backbone interact. energy: -0.151
local terms energy: -160.993635
where:
bonds (distance) C4'-P energy: -25.557
bonds (distance) P-C4' energy: -27.711
flat angles C4'-P-C4' energy: -36.069
flat angles P-C4'-P energy: -23.186
tors. eta vs tors. theta energy: -48.471
Dist. restrs. and SS energy: 0.180 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 415
Temperature: 1.100000
Total energy: -539.827876 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.827876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.008142 (E_RNA)
where:
Base-Base interactions energy: -381.779
where: short stacking energy: -140.745
Base-Backbone interact. energy: -0.022
local terms energy: -158.207440
where:
bonds (distance) C4'-P energy: -29.609
bonds (distance) P-C4' energy: -25.703
flat angles C4'-P-C4' energy: -32.266
flat angles P-C4'-P energy: -24.601
tors. eta vs tors. theta energy: -46.028
Dist. restrs. and SS energy: 0.180 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 415
Temperature: 1.150000
Total energy: -521.468598 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.468598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.813048 (E_RNA)
where:
Base-Base interactions energy: -373.483
where: short stacking energy: -147.421
Base-Backbone interact. energy: -0.239
local terms energy: -148.090454
where:
bonds (distance) C4'-P energy: -27.389
bonds (distance) P-C4' energy: -24.736
flat angles C4'-P-C4' energy: -30.414
flat angles P-C4'-P energy: -19.367
tors. eta vs tors. theta energy: -46.184
Dist. restrs. and SS energy: 0.344 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 415
Temperature: 1.200000
Total energy: -490.405841 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -490.405841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -490.786222 (E_RNA)
where:
Base-Base interactions energy: -357.848
where: short stacking energy: -128.977
Base-Backbone interact. energy: 0.951
local terms energy: -134.911612
where:
bonds (distance) C4'-P energy: -24.931
bonds (distance) P-C4' energy: -30.419
flat angles C4'-P-C4' energy: -26.047
flat angles P-C4'-P energy: -18.290
tors. eta vs tors. theta energy: -35.225
Dist. restrs. and SS energy: 0.380 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.022 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 415
Temperature: 1.250000
Total energy: -498.641947 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -498.641947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -498.948952 (E_RNA)
where:
Base-Base interactions energy: -361.812
where: short stacking energy: -135.474
Base-Backbone interact. energy: -0.003
local terms energy: -139.052236
where:
bonds (distance) C4'-P energy: -22.519
bonds (distance) P-C4' energy: -28.517
flat angles C4'-P-C4' energy: -30.874
flat angles P-C4'-P energy: -16.666
tors. eta vs tors. theta energy: -40.475
Dist. restrs. and SS energy: 0.307 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.919 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 415
Temperature: 1.300000
Total energy: -499.010886 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.010886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.298848 (E_RNA)
where:
Base-Base interactions energy: -369.512
where: short stacking energy: -139.802
Base-Backbone interact. energy: -0.007
local terms energy: -129.780458
where:
bonds (distance) C4'-P energy: -23.307
bonds (distance) P-C4' energy: -14.781
flat angles C4'-P-C4' energy: -29.087
flat angles P-C4'-P energy: -17.848
tors. eta vs tors. theta energy: -44.757
Dist. restrs. and SS energy: 0.288 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 415
Temperature: 1.350000
Total energy: -497.411186 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -497.411186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -497.719340 (E_RNA)
where:
Base-Base interactions energy: -354.172
where: short stacking energy: -131.560
Base-Backbone interact. energy: -0.087
local terms energy: -145.315334
where:
bonds (distance) C4'-P energy: -21.730
bonds (distance) P-C4' energy: -27.871
flat angles C4'-P-C4' energy: -30.227
flat angles P-C4'-P energy: -24.070
tors. eta vs tors. theta energy: -41.418
Dist. restrs. and SS energy: 0.308 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.854 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 416
Temperature: 0.900000
Total energy: -566.524276 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -566.524276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -566.808560 (E_RNA)
where:
Base-Base interactions energy: -400.702
where: short stacking energy: -153.426
Base-Backbone interact. energy: -0.043
local terms energy: -167.382805
where:
bonds (distance) C4'-P energy: -29.326
bonds (distance) P-C4' energy: -27.979
flat angles C4'-P-C4' energy: -33.795
flat angles P-C4'-P energy: -24.232
tors. eta vs tors. theta energy: -52.051
Dist. restrs. and SS energy: 0.284 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.319 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 416
Temperature: 0.950000
Total energy: -549.006628 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.006628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.246923 (E_RNA)
where:
Base-Base interactions energy: -388.964
where: short stacking energy: -153.996
Base-Backbone interact. energy: -0.497
local terms energy: -159.786087
where:
bonds (distance) C4'-P energy: -24.064
bonds (distance) P-C4' energy: -31.640
flat angles C4'-P-C4' energy: -33.780
flat angles P-C4'-P energy: -22.811
tors. eta vs tors. theta energy: -47.490
Dist. restrs. and SS energy: 0.240 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 416
Temperature: 1.000000
Total energy: -553.472225 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.472225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.588925 (E_RNA)
where:
Base-Base interactions energy: -401.365
where: short stacking energy: -156.611
Base-Backbone interact. energy: -0.013
local terms energy: -152.210813
where:
bonds (distance) C4'-P energy: -21.434
bonds (distance) P-C4' energy: -26.177
flat angles C4'-P-C4' energy: -32.025
flat angles P-C4'-P energy: -24.263
tors. eta vs tors. theta energy: -48.313
Dist. restrs. and SS energy: 0.117 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 416
Temperature: 1.050000
Total energy: -540.111398 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.111398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.402365 (E_RNA)
where:
Base-Base interactions energy: -383.964
where: short stacking energy: -154.430
Base-Backbone interact. energy: -0.015
local terms energy: -158.070278
where:
bonds (distance) C4'-P energy: -30.582
bonds (distance) P-C4' energy: -30.528
flat angles C4'-P-C4' energy: -31.973
flat angles P-C4'-P energy: -18.870
tors. eta vs tors. theta energy: -46.118
Dist. restrs. and SS energy: 0.291 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.647 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 416
Temperature: 1.100000
Total energy: -530.399519 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.399519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.720161 (E_RNA)
where:
Base-Base interactions energy: -381.134
where: short stacking energy: -158.253
Base-Backbone interact. energy: -0.004
local terms energy: -149.582616
where:
bonds (distance) C4'-P energy: -23.050
bonds (distance) P-C4' energy: -30.151
flat angles C4'-P-C4' energy: -28.947
flat angles P-C4'-P energy: -19.550
tors. eta vs tors. theta energy: -47.885
Dist. restrs. and SS energy: 0.321 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 416
Temperature: 1.150000
Total energy: -522.233811 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.233811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.358958 (E_RNA)
where:
Base-Base interactions energy: -385.318
where: short stacking energy: -150.088
Base-Backbone interact. energy: -0.063
local terms energy: -136.977777
where:
bonds (distance) C4'-P energy: -22.780
bonds (distance) P-C4' energy: -19.439
flat angles C4'-P-C4' energy: -29.429
flat angles P-C4'-P energy: -19.687
tors. eta vs tors. theta energy: -45.642
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: 8
=====================================
Write number: 416
Temperature: 1.200000
Total energy: -494.996325 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -494.996325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -495.432376 (E_RNA)
where:
Base-Base interactions energy: -363.126
where: short stacking energy: -137.336
Base-Backbone interact. energy: 0.003
local terms energy: -132.309483
where:
bonds (distance) C4'-P energy: -16.714
bonds (distance) P-C4' energy: -22.926
flat angles C4'-P-C4' energy: -29.325
flat angles P-C4'-P energy: -17.040
tors. eta vs tors. theta energy: -46.304
Dist. restrs. and SS energy: 0.436 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 416
Temperature: 1.250000
Total energy: -492.428963 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -492.428963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -492.691171 (E_RNA)
where:
Base-Base interactions energy: -357.187
where: short stacking energy: -129.839
Base-Backbone interact. energy: -1.089
local terms energy: -134.415243
where:
bonds (distance) C4'-P energy: -17.230
bonds (distance) P-C4' energy: -31.928
flat angles C4'-P-C4' energy: -27.724
flat angles P-C4'-P energy: -20.142
tors. eta vs tors. theta energy: -37.391
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: 6
=====================================
Write number: 416
Temperature: 1.300000
Total energy: -494.624821 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -494.624821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -495.719305 (E_RNA)
where:
Base-Base interactions energy: -358.317
where: short stacking energy: -132.502
Base-Backbone interact. energy: -1.405
local terms energy: -136.519786
where:
bonds (distance) C4'-P energy: -20.310
bonds (distance) P-C4' energy: -25.811
flat angles C4'-P-C4' energy: -28.865
flat angles P-C4'-P energy: -18.565
tors. eta vs tors. theta energy: -42.969
Dist. restrs. and SS energy: 1.094 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.523 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 416
Temperature: 1.350000
Total energy: -493.527876 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -493.527876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -494.547449 (E_RNA)
where:
Base-Base interactions energy: -363.942
where: short stacking energy: -141.922
Base-Backbone interact. energy: -0.030
local terms energy: -130.575964
where:
bonds (distance) C4'-P energy: -17.976
bonds (distance) P-C4' energy: -19.823
flat angles C4'-P-C4' energy: -29.336
flat angles P-C4'-P energy: -18.233
tors. eta vs tors. theta energy: -45.208
Dist. restrs. and SS energy: 1.020 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 417
Temperature: 0.900000
Total energy: -561.463637 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.463637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.709553 (E_RNA)
where:
Base-Base interactions energy: -402.240
where: short stacking energy: -157.400
Base-Backbone interact. energy: -0.007
local terms energy: -161.718987
where:
bonds (distance) C4'-P energy: -25.563
bonds (distance) P-C4' energy: -26.418
flat angles C4'-P-C4' energy: -33.563
flat angles P-C4'-P energy: -24.794
tors. eta vs tors. theta energy: -51.381
Dist. restrs. and SS energy: 0.246 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.257 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 417
Temperature: 0.950000
Total energy: -565.591373 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.591373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.625479 (E_RNA)
where:
Base-Base interactions energy: -398.362
where: short stacking energy: -151.257
Base-Backbone interact. energy: -0.001
local terms energy: -167.604466
where:
bonds (distance) C4'-P energy: -29.140
bonds (distance) P-C4' energy: -31.721
flat angles C4'-P-C4' energy: -34.948
flat angles P-C4'-P energy: -23.576
tors. eta vs tors. theta energy: -48.220
Dist. restrs. and SS energy: 0.034 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.342 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 417
Temperature: 1.000000
Total energy: -532.027861 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.027861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.543256 (E_RNA)
where:
Base-Base interactions energy: -377.784
where: short stacking energy: -146.640
Base-Backbone interact. energy: -0.036
local terms energy: -154.723320
where:
bonds (distance) C4'-P energy: -27.339
bonds (distance) P-C4' energy: -23.517
flat angles C4'-P-C4' energy: -32.814
flat angles P-C4'-P energy: -23.793
tors. eta vs tors. theta energy: -47.259
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: 2
=====================================
Write number: 417
Temperature: 1.050000
Total energy: -539.434019 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.434019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.498670 (E_RNA)
where:
Base-Base interactions energy: -391.383
where: short stacking energy: -147.849
Base-Backbone interact. energy: -0.040
local terms energy: -148.074989
where:
bonds (distance) C4'-P energy: -28.316
bonds (distance) P-C4' energy: -27.989
flat angles C4'-P-C4' energy: -27.763
flat angles P-C4'-P energy: -20.958
tors. eta vs tors. theta energy: -43.049
Dist. restrs. and SS energy: 0.065 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 417
Temperature: 1.100000
Total energy: -520.228590 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.228590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.413632 (E_RNA)
where:
Base-Base interactions energy: -375.805
where: short stacking energy: -143.551
Base-Backbone interact. energy: 0.025
local terms energy: -146.172930
where:
bonds (distance) C4'-P energy: -19.581
bonds (distance) P-C4' energy: -26.475
flat angles C4'-P-C4' energy: -31.041
flat angles P-C4'-P energy: -25.140
tors. eta vs tors. theta energy: -43.936
Dist. restrs. and SS energy: 0.185 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.539 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 417
Temperature: 1.150000
Total energy: -523.257104 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.257104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.738701 (E_RNA)
where:
Base-Base interactions energy: -373.810
where: short stacking energy: -152.571
Base-Backbone interact. energy: -0.324
local terms energy: -149.605258
where:
bonds (distance) C4'-P energy: -24.745
bonds (distance) P-C4' energy: -29.181
flat angles C4'-P-C4' energy: -28.827
flat angles P-C4'-P energy: -18.871
tors. eta vs tors. theta energy: -47.982
Dist. restrs. and SS energy: 0.482 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 417
Temperature: 1.200000
Total energy: -486.401779 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -486.401779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -486.729009 (E_RNA)
where:
Base-Base interactions energy: -349.606
where: short stacking energy: -131.063
Base-Backbone interact. energy: -0.018
local terms energy: -137.350101
where:
bonds (distance) C4'-P energy: -25.420
bonds (distance) P-C4' energy: -25.036
flat angles C4'-P-C4' energy: -27.409
flat angles P-C4'-P energy: -19.685
tors. eta vs tors. theta energy: -39.800
Dist. restrs. and SS energy: 0.327 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.244 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 417
Temperature: 1.250000
Total energy: -504.918168 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.918168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.594857 (E_RNA)
where:
Base-Base interactions energy: -365.154
where: short stacking energy: -138.095
Base-Backbone interact. energy: -0.169
local terms energy: -141.473055
where:
bonds (distance) C4'-P energy: -23.722
bonds (distance) P-C4' energy: -16.171
flat angles C4'-P-C4' energy: -30.053
flat angles P-C4'-P energy: -23.807
tors. eta vs tors. theta energy: -47.721
Dist. restrs. and SS energy: 0.677 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.201 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 417
Temperature: 1.300000
Total energy: -482.248349 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -482.248349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -482.840273 (E_RNA)
where:
Base-Base interactions energy: -350.027
where: short stacking energy: -131.048
Base-Backbone interact. energy: -0.002
local terms energy: -133.172495
where:
bonds (distance) C4'-P energy: -21.416
bonds (distance) P-C4' energy: -24.831
flat angles C4'-P-C4' energy: -27.131
flat angles P-C4'-P energy: -15.366
tors. eta vs tors. theta energy: -44.430
Dist. restrs. and SS energy: 0.592 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.362 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 417
Temperature: 1.350000
Total energy: -482.429256 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -482.429256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -482.445312 (E_RNA)
where:
Base-Base interactions energy: -357.479
where: short stacking energy: -131.803
Base-Backbone interact. energy: -0.005
local terms energy: -125.777763
where:
bonds (distance) C4'-P energy: -23.208
bonds (distance) P-C4' energy: -18.686
flat angles C4'-P-C4' energy: -23.932
flat angles P-C4'-P energy: -17.569
tors. eta vs tors. theta energy: -42.382
Dist. restrs. and SS energy: 0.016 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.816 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 418
Temperature: 0.900000
Total energy: -556.913446 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.913446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.013005 (E_RNA)
where:
Base-Base interactions energy: -398.000
where: short stacking energy: -156.985
Base-Backbone interact. energy: -0.074
local terms energy: -158.939692
where:
bonds (distance) C4'-P energy: -29.894
bonds (distance) P-C4' energy: -21.665
flat angles C4'-P-C4' energy: -31.328
flat angles P-C4'-P energy: -27.816
tors. eta vs tors. theta energy: -48.237
Dist. restrs. and SS energy: 0.100 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 418
Temperature: 0.950000
Total energy: -556.753975 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.753975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.079947 (E_RNA)
where:
Base-Base interactions energy: -390.569
where: short stacking energy: -156.431
Base-Backbone interact. energy: -0.019
local terms energy: -166.742128
where:
bonds (distance) C4'-P energy: -34.481
bonds (distance) P-C4' energy: -29.839
flat angles C4'-P-C4' energy: -26.883
flat angles P-C4'-P energy: -25.933
tors. eta vs tors. theta energy: -49.605
Dist. restrs. and SS energy: 0.326 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.249 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 418
Temperature: 1.000000
Total energy: -528.826649 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.826649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.644128 (E_RNA)
where:
Base-Base interactions energy: -369.168
where: short stacking energy: -148.310
Base-Backbone interact. energy: 0.005
local terms energy: -160.480716
where:
bonds (distance) C4'-P energy: -30.855
bonds (distance) P-C4' energy: -27.013
flat angles C4'-P-C4' energy: -34.665
flat angles P-C4'-P energy: -19.926
tors. eta vs tors. theta energy: -48.022
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: 4, replica: 7
=====================================
Write number: 418
Temperature: 1.050000
Total energy: -540.842275 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.842275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.919259 (E_RNA)
where:
Base-Base interactions energy: -389.900
where: short stacking energy: -153.762
Base-Backbone interact. energy: -0.239
local terms energy: -150.780135
where:
bonds (distance) C4'-P energy: -17.312
bonds (distance) P-C4' energy: -31.733
flat angles C4'-P-C4' energy: -34.320
flat angles P-C4'-P energy: -21.336
tors. eta vs tors. theta energy: -46.079
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: 9
=====================================
Write number: 418
Temperature: 1.100000
Total energy: -528.210699 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.210699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.442402 (E_RNA)
where:
Base-Base interactions energy: -377.385
where: short stacking energy: -153.114
Base-Backbone interact. energy: -0.002
local terms energy: -151.055886
where:
bonds (distance) C4'-P energy: -30.883
bonds (distance) P-C4' energy: -17.733
flat angles C4'-P-C4' energy: -30.014
flat angles P-C4'-P energy: -23.176
tors. eta vs tors. theta energy: -49.249
Dist. restrs. and SS energy: 0.232 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 418
Temperature: 1.150000
Total energy: -521.689298 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.689298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.273946 (E_RNA)
where:
Base-Base interactions energy: -368.139
where: short stacking energy: -143.689
Base-Backbone interact. energy: -0.001
local terms energy: -154.133923
where:
bonds (distance) C4'-P energy: -28.761
bonds (distance) P-C4' energy: -20.778
flat angles C4'-P-C4' energy: -30.858
flat angles P-C4'-P energy: -25.993
tors. eta vs tors. theta energy: -47.745
Dist. restrs. and SS energy: 0.585 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 418
Temperature: 1.200000
Total energy: -520.388191 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.388191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.519778 (E_RNA)
where:
Base-Base interactions energy: -371.160
where: short stacking energy: -145.790
Base-Backbone interact. energy: -0.002
local terms energy: -149.394221
where:
bonds (distance) C4'-P energy: -23.913
bonds (distance) P-C4' energy: -30.410
flat angles C4'-P-C4' energy: -31.735
flat angles P-C4'-P energy: -15.493
tors. eta vs tors. theta energy: -47.844
Dist. restrs. and SS energy: 0.132 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.037 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 418
Temperature: 1.250000
Total energy: -484.630058 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -484.630058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -484.925480 (E_RNA)
where:
Base-Base interactions energy: -364.162
where: short stacking energy: -132.794
Base-Backbone interact. energy: -0.017
local terms energy: -120.746927
where:
bonds (distance) C4'-P energy: -17.382
bonds (distance) P-C4' energy: -25.019
flat angles C4'-P-C4' energy: -24.540
flat angles P-C4'-P energy: -16.696
tors. eta vs tors. theta energy: -37.110
Dist. restrs. and SS energy: 0.295 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 418
Temperature: 1.300000
Total energy: -500.938771 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.938771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.289977 (E_RNA)
where:
Base-Base interactions energy: -354.082
where: short stacking energy: -131.948
Base-Backbone interact. energy: -0.003
local terms energy: -147.281825
where:
bonds (distance) C4'-P energy: -24.255
bonds (distance) P-C4' energy: -23.688
flat angles C4'-P-C4' energy: -30.895
flat angles P-C4'-P energy: -23.405
tors. eta vs tors. theta energy: -45.039
Dist. restrs. and SS energy: 0.351 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.077 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 418
Temperature: 1.350000
Total energy: -486.868459 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -486.868459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -487.196474 (E_RNA)
where:
Base-Base interactions energy: -348.732
where: short stacking energy: -130.649
Base-Backbone interact. energy: -0.111
local terms energy: -138.354205
where:
bonds (distance) C4'-P energy: -20.842
bonds (distance) P-C4' energy: -23.485
flat angles C4'-P-C4' energy: -29.808
flat angles P-C4'-P energy: -17.637
tors. eta vs tors. theta energy: -46.582
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: 4
=====================================
Write number: 419
Temperature: 0.900000
Total energy: -565.643611 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.643611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.871982 (E_RNA)
where:
Base-Base interactions energy: -397.714
where: short stacking energy: -163.310
Base-Backbone interact. energy: -0.592
local terms energy: -167.566811
where:
bonds (distance) C4'-P energy: -30.799
bonds (distance) P-C4' energy: -31.765
flat angles C4'-P-C4' energy: -30.847
flat angles P-C4'-P energy: -25.225
tors. eta vs tors. theta energy: -48.931
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: 2
=====================================
Write number: 419
Temperature: 0.950000
Total energy: -554.956285 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.956285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.262339 (E_RNA)
where:
Base-Base interactions energy: -397.260
where: short stacking energy: -160.952
Base-Backbone interact. energy: -0.002
local terms energy: -158.000351
where:
bonds (distance) C4'-P energy: -29.710
bonds (distance) P-C4' energy: -28.215
flat angles C4'-P-C4' energy: -30.895
flat angles P-C4'-P energy: -22.357
tors. eta vs tors. theta energy: -46.824
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: 5
=====================================
Write number: 419
Temperature: 1.000000
Total energy: -544.135115 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.135115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.492084 (E_RNA)
where:
Base-Base interactions energy: -382.822
where: short stacking energy: -150.877
Base-Backbone interact. energy: -0.212
local terms energy: -162.284970
where:
bonds (distance) C4'-P energy: -25.875
bonds (distance) P-C4' energy: -31.440
flat angles C4'-P-C4' energy: -29.450
flat angles P-C4'-P energy: -26.344
tors. eta vs tors. theta energy: -49.175
Dist. restrs. and SS energy: 0.357 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.827 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 419
Temperature: 1.050000
Total energy: -548.440262 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.440262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.518995 (E_RNA)
where:
Base-Base interactions energy: -389.757
where: short stacking energy: -156.770
Base-Backbone interact. energy: -0.021
local terms energy: -158.740697
where:
bonds (distance) C4'-P energy: -26.934
bonds (distance) P-C4' energy: -23.378
flat angles C4'-P-C4' energy: -33.045
flat angles P-C4'-P energy: -24.281
tors. eta vs tors. theta energy: -51.102
Dist. restrs. and SS energy: 0.079 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 419
Temperature: 1.100000
Total energy: -525.320273 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.320273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.617193 (E_RNA)
where:
Base-Base interactions energy: -378.848
where: short stacking energy: -148.830
Base-Backbone interact. energy: -0.005
local terms energy: -146.764279
where:
bonds (distance) C4'-P energy: -22.189
bonds (distance) P-C4' energy: -26.231
flat angles C4'-P-C4' energy: -31.759
flat angles P-C4'-P energy: -21.607
tors. eta vs tors. theta energy: -44.978
Dist. restrs. and SS energy: 0.297 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 419
Temperature: 1.150000
Total energy: -514.626391 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.626391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.098938 (E_RNA)
where:
Base-Base interactions energy: -363.386
where: short stacking energy: -146.597
Base-Backbone interact. energy: 0.426
local terms energy: -152.208878
where:
bonds (distance) C4'-P energy: -21.798
bonds (distance) P-C4' energy: -27.298
flat angles C4'-P-C4' energy: -32.641
flat angles P-C4'-P energy: -23.986
tors. eta vs tors. theta energy: -46.486
Dist. restrs. and SS energy: 0.473 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.070 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 419
Temperature: 1.200000
Total energy: -519.894213 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.894213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.591618 (E_RNA)
where:
Base-Base interactions energy: -370.979
where: short stacking energy: -144.905
Base-Backbone interact. energy: -0.002
local terms energy: -149.610990
where:
bonds (distance) C4'-P energy: -23.549
bonds (distance) P-C4' energy: -23.008
flat angles C4'-P-C4' energy: -29.627
flat angles P-C4'-P energy: -26.046
tors. eta vs tors. theta energy: -47.380
Dist. restrs. and SS energy: 0.697 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 419
Temperature: 1.250000
Total energy: -485.043139 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -485.043139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -485.266840 (E_RNA)
where:
Base-Base interactions energy: -364.567
where: short stacking energy: -134.976
Base-Backbone interact. energy: -0.112
local terms energy: -120.588177
where:
bonds (distance) C4'-P energy: -8.228
bonds (distance) P-C4' energy: -24.217
flat angles C4'-P-C4' energy: -24.804
flat angles P-C4'-P energy: -22.044
tors. eta vs tors. theta energy: -41.296
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: 9, replica: 1
=====================================
Write number: 419
Temperature: 1.300000
Total energy: -485.982694 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -485.982694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -486.460757 (E_RNA)
where:
Base-Base interactions energy: -352.497
where: short stacking energy: -129.919
Base-Backbone interact. energy: -0.019
local terms energy: -134.870116
where:
bonds (distance) C4'-P energy: -26.557
bonds (distance) P-C4' energy: -24.828
flat angles C4'-P-C4' energy: -27.828
flat angles P-C4'-P energy: -12.904
tors. eta vs tors. theta energy: -42.753
Dist. restrs. and SS energy: 0.478 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.925 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 419
Temperature: 1.350000
Total energy: -496.869579 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -496.869579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -497.280568 (E_RNA)
where:
Base-Base interactions energy: -366.141
where: short stacking energy: -138.895
Base-Backbone interact. energy: -0.005
local terms energy: -131.616840
where:
bonds (distance) C4'-P energy: -26.469
bonds (distance) P-C4' energy: -20.346
flat angles C4'-P-C4' energy: -24.292
flat angles P-C4'-P energy: -17.448
tors. eta vs tors. theta energy: -43.062
Dist. restrs. and SS energy: 0.411 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.482 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 420
Temperature: 0.900000
Total energy: -565.096100 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.096100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.352516 (E_RNA)
where:
Base-Base interactions energy: -401.788
where: short stacking energy: -159.996
Base-Backbone interact. energy: -0.002
local terms energy: -163.562493
where:
bonds (distance) C4'-P energy: -21.755
bonds (distance) P-C4' energy: -31.864
flat angles C4'-P-C4' energy: -33.166
flat angles P-C4'-P energy: -25.777
tors. eta vs tors. theta energy: -51.001
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: 2
=====================================
Write number: 420
Temperature: 0.950000
Total energy: -554.745972 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.745972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.060627 (E_RNA)
where:
Base-Base interactions energy: -398.808
where: short stacking energy: -160.413
Base-Backbone interact. energy: -0.024
local terms energy: -156.228285
where:
bonds (distance) C4'-P energy: -28.234
bonds (distance) P-C4' energy: -21.691
flat angles C4'-P-C4' energy: -34.801
flat angles P-C4'-P energy: -22.051
tors. eta vs tors. theta energy: -49.453
Dist. restrs. and SS energy: 0.315 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 420
Temperature: 1.000000
Total energy: -540.947557 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.947557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.062892 (E_RNA)
where:
Base-Base interactions energy: -390.151
where: short stacking energy: -156.580
Base-Backbone interact. energy: -0.145
local terms energy: -150.767636
where:
bonds (distance) C4'-P energy: -28.089
bonds (distance) P-C4' energy: -26.975
flat angles C4'-P-C4' energy: -27.941
flat angles P-C4'-P energy: -21.167
tors. eta vs tors. theta energy: -46.596
Dist. restrs. and SS energy: 0.115 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 420
Temperature: 1.050000
Total energy: -543.198290 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.198290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.363650 (E_RNA)
where:
Base-Base interactions energy: -380.279
where: short stacking energy: -152.244
Base-Backbone interact. energy: 0.129
local terms energy: -163.213388
where:
bonds (distance) C4'-P energy: -24.031
bonds (distance) P-C4' energy: -28.634
flat angles C4'-P-C4' energy: -34.169
flat angles P-C4'-P energy: -25.165
tors. eta vs tors. theta energy: -51.214
Dist. restrs. and SS energy: 0.165 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 420
Temperature: 1.100000
Total energy: -529.748839 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.748839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.002556 (E_RNA)
where:
Base-Base interactions energy: -382.242
where: short stacking energy: -148.223
Base-Backbone interact. energy: -0.023
local terms energy: -147.737422
where:
bonds (distance) C4'-P energy: -23.904
bonds (distance) P-C4' energy: -25.181
flat angles C4'-P-C4' energy: -26.169
flat angles P-C4'-P energy: -25.316
tors. eta vs tors. theta energy: -47.167
Dist. restrs. and SS energy: 0.254 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 420
Temperature: 1.150000
Total energy: -525.606393 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.606393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.763165 (E_RNA)
where:
Base-Base interactions energy: -379.501
where: short stacking energy: -152.369
Base-Backbone interact. energy: -0.126
local terms energy: -146.135568
where:
bonds (distance) C4'-P energy: -24.400
bonds (distance) P-C4' energy: -30.207
flat angles C4'-P-C4' energy: -26.694
flat angles P-C4'-P energy: -18.367
tors. eta vs tors. theta energy: -46.467
Dist. restrs. and SS energy: 0.157 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 420
Temperature: 1.200000
Total energy: -506.634283 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.634283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.987764 (E_RNA)
where:
Base-Base interactions energy: -362.674
where: short stacking energy: -137.278
Base-Backbone interact. energy: -0.021
local terms energy: -145.169664
where:
bonds (distance) C4'-P energy: -24.219
bonds (distance) P-C4' energy: -32.235
flat angles C4'-P-C4' energy: -29.197
flat angles P-C4'-P energy: -19.735
tors. eta vs tors. theta energy: -39.783
Dist. restrs. and SS energy: 0.353 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.876 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 420
Temperature: 1.250000
Total energy: -508.633634 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.633634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.817995 (E_RNA)
where:
Base-Base interactions energy: -366.910
where: short stacking energy: -138.286
Base-Backbone interact. energy: -0.004
local terms energy: -141.904436
where:
bonds (distance) C4'-P energy: -22.468
bonds (distance) P-C4' energy: -29.164
flat angles C4'-P-C4' energy: -28.144
flat angles P-C4'-P energy: -17.997
tors. eta vs tors. theta energy: -44.130
Dist. restrs. and SS energy: 0.184 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 420
Temperature: 1.300000
Total energy: -496.726747 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -496.726747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -497.419607 (E_RNA)
where:
Base-Base interactions energy: -358.526
where: short stacking energy: -141.107
Base-Backbone interact. energy: -0.000
local terms energy: -138.892916
where:
bonds (distance) C4'-P energy: -22.364
bonds (distance) P-C4' energy: -26.171
flat angles C4'-P-C4' energy: -24.220
flat angles P-C4'-P energy: -21.202
tors. eta vs tors. theta energy: -44.936
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: 1
=====================================
Write number: 420
Temperature: 1.350000
Total energy: -478.421012 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -478.421012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -479.035759 (E_RNA)
where:
Base-Base interactions energy: -349.612
where: short stacking energy: -139.012
Base-Backbone interact. energy: 0.831
local terms energy: -130.802943
where:
bonds (distance) C4'-P energy: -19.587
bonds (distance) P-C4' energy: -26.283
flat angles C4'-P-C4' energy: -25.151
flat angles P-C4'-P energy: -18.405
tors. eta vs tors. theta energy: -41.377
Dist. restrs. and SS energy: 0.615 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.548 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 421
Temperature: 0.900000
Total energy: -560.918885 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.918885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.069385 (E_RNA)
where:
Base-Base interactions energy: -398.004
where: short stacking energy: -154.740
Base-Backbone interact. energy: -0.043
local terms energy: -163.022843
where:
bonds (distance) C4'-P energy: -32.187
bonds (distance) P-C4' energy: -28.755
flat angles C4'-P-C4' energy: -31.896
flat angles P-C4'-P energy: -22.440
tors. eta vs tors. theta energy: -47.744
Dist. restrs. and SS energy: 0.151 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 421
Temperature: 0.950000
Total energy: -544.714054 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.714054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.167819 (E_RNA)
where:
Base-Base interactions energy: -378.185
where: short stacking energy: -142.976
Base-Backbone interact. energy: -0.051
local terms energy: -166.931260
where:
bonds (distance) C4'-P energy: -32.279
bonds (distance) P-C4' energy: -30.009
flat angles C4'-P-C4' energy: -32.409
flat angles P-C4'-P energy: -26.219
tors. eta vs tors. theta energy: -46.015
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: 2
=====================================
Write number: 421
Temperature: 1.000000
Total energy: -551.172840 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.172840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.796047 (E_RNA)
where:
Base-Base interactions energy: -398.064
where: short stacking energy: -160.629
Base-Backbone interact. energy: -0.023
local terms energy: -153.708993
where:
bonds (distance) C4'-P energy: -23.614
bonds (distance) P-C4' energy: -29.748
flat angles C4'-P-C4' energy: -31.041
flat angles P-C4'-P energy: -19.922
tors. eta vs tors. theta energy: -49.384
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: 4, replica: 6
=====================================
Write number: 421
Temperature: 1.050000
Total energy: -535.371886 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.371886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.800208 (E_RNA)
where:
Base-Base interactions energy: -384.291
where: short stacking energy: -147.853
Base-Backbone interact. energy: 0.352
local terms energy: -154.038511
where:
bonds (distance) C4'-P energy: -26.428
bonds (distance) P-C4' energy: -28.584
flat angles C4'-P-C4' energy: -27.114
flat angles P-C4'-P energy: -23.564
tors. eta vs tors. theta energy: -48.348
Dist. restrs. and SS energy: 0.428 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.177 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 421
Temperature: 1.100000
Total energy: -529.285877 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.285877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.712895 (E_RNA)
where:
Base-Base interactions energy: -379.762
where: short stacking energy: -151.543
Base-Backbone interact. energy: -0.008
local terms energy: -150.340450
where:
bonds (distance) C4'-P energy: -22.956
bonds (distance) P-C4' energy: -24.021
flat angles C4'-P-C4' energy: -34.725
flat angles P-C4'-P energy: -21.166
tors. eta vs tors. theta energy: -47.472
Dist. restrs. and SS energy: 0.427 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.397 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 421
Temperature: 1.150000
Total energy: -524.356068 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.356068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.909676 (E_RNA)
where:
Base-Base interactions energy: -376.993
where: short stacking energy: -150.757
Base-Backbone interact. energy: -0.005
local terms energy: -147.911759
where:
bonds (distance) C4'-P energy: -20.355
bonds (distance) P-C4' energy: -29.461
flat angles C4'-P-C4' energy: -30.672
flat angles P-C4'-P energy: -22.313
tors. eta vs tors. theta energy: -45.111
Dist. restrs. and SS energy: 0.554 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 421
Temperature: 1.200000
Total energy: -494.819102 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -494.819102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -495.664841 (E_RNA)
where:
Base-Base interactions energy: -357.532
where: short stacking energy: -136.218
Base-Backbone interact. energy: -0.058
local terms energy: -139.456750
where:
bonds (distance) C4'-P energy: -24.816
bonds (distance) P-C4' energy: -30.647
flat angles C4'-P-C4' energy: -26.342
flat angles P-C4'-P energy: -18.541
tors. eta vs tors. theta energy: -39.110
Dist. restrs. and SS energy: 0.846 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.382 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 421
Temperature: 1.250000
Total energy: -506.908523 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.908523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.642923 (E_RNA)
where:
Base-Base interactions energy: -355.176
where: short stacking energy: -137.292
Base-Backbone interact. energy: -0.043
local terms energy: -153.105239
where:
bonds (distance) C4'-P energy: -25.358
bonds (distance) P-C4' energy: -33.041
flat angles C4'-P-C4' energy: -30.148
flat angles P-C4'-P energy: -20.822
tors. eta vs tors. theta energy: -43.736
Dist. restrs. and SS energy: 0.734 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.681 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 421
Temperature: 1.300000
Total energy: -498.181619 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -498.181619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -498.716417 (E_RNA)
where:
Base-Base interactions energy: -361.758
where: short stacking energy: -142.113
Base-Backbone interact. energy: 1.099
local terms energy: -139.965849
where:
bonds (distance) C4'-P energy: -19.923
bonds (distance) P-C4' energy: -27.306
flat angles C4'-P-C4' energy: -30.945
flat angles P-C4'-P energy: -21.194
tors. eta vs tors. theta energy: -40.599
Dist. restrs. and SS energy: 0.535 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.908 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 421
Temperature: 1.350000
Total energy: -483.386832 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -483.386832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -483.834450 (E_RNA)
where:
Base-Base interactions energy: -362.416
where: short stacking energy: -135.125
Base-Backbone interact. energy: -0.242
local terms energy: -121.176424
where:
bonds (distance) C4'-P energy: -19.863
bonds (distance) P-C4' energy: -6.675
flat angles C4'-P-C4' energy: -30.224
flat angles P-C4'-P energy: -18.302
tors. eta vs tors. theta energy: -46.113
Dist. restrs. and SS energy: 0.448 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 422
Temperature: 0.900000
Total energy: -561.023764 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.023764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.095016 (E_RNA)
where:
Base-Base interactions energy: -394.346
where: short stacking energy: -155.623
Base-Backbone interact. energy: -0.004
local terms energy: -166.744910
where:
bonds (distance) C4'-P energy: -26.597
bonds (distance) P-C4' energy: -32.499
flat angles C4'-P-C4' energy: -31.664
flat angles P-C4'-P energy: -25.835
tors. eta vs tors. theta energy: -50.150
Dist. restrs. and SS energy: 0.071 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 422
Temperature: 0.950000
Total energy: -554.068211 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.068211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.405379 (E_RNA)
where:
Base-Base interactions energy: -389.130
where: short stacking energy: -151.247
Base-Backbone interact. energy: -0.002
local terms energy: -165.273678
where:
bonds (distance) C4'-P energy: -28.487
bonds (distance) P-C4' energy: -30.105
flat angles C4'-P-C4' energy: -30.365
flat angles P-C4'-P energy: -25.356
tors. eta vs tors. theta energy: -50.961
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: 422
Temperature: 1.000000
Total energy: -536.706585 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.706585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.814945 (E_RNA)
where:
Base-Base interactions energy: -384.689
where: short stacking energy: -150.317
Base-Backbone interact. energy: -0.007
local terms energy: -152.119276
where:
bonds (distance) C4'-P energy: -21.814
bonds (distance) P-C4' energy: -25.877
flat angles C4'-P-C4' energy: -32.179
flat angles P-C4'-P energy: -25.533
tors. eta vs tors. theta energy: -46.716
Dist. restrs. and SS energy: 0.108 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 422
Temperature: 1.050000
Total energy: -537.597937 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.597937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.960156 (E_RNA)
where:
Base-Base interactions energy: -381.789
where: short stacking energy: -148.493
Base-Backbone interact. energy: -0.429
local terms energy: -155.742137
where:
bonds (distance) C4'-P energy: -24.008
bonds (distance) P-C4' energy: -28.355
flat angles C4'-P-C4' energy: -32.885
flat angles P-C4'-P energy: -23.193
tors. eta vs tors. theta energy: -47.302
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: 7
=====================================
Write number: 422
Temperature: 1.100000
Total energy: -526.556391 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.556391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.959439 (E_RNA)
where:
Base-Base interactions energy: -387.967
where: short stacking energy: -149.944
Base-Backbone interact. energy: -0.006
local terms energy: -138.986524
where:
bonds (distance) C4'-P energy: -26.635
bonds (distance) P-C4' energy: -23.527
flat angles C4'-P-C4' energy: -27.529
flat angles P-C4'-P energy: -18.171
tors. eta vs tors. theta energy: -43.124
Dist. restrs. and SS energy: 0.403 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 422
Temperature: 1.150000
Total energy: -538.593393 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.593393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.245942 (E_RNA)
where:
Base-Base interactions energy: -388.984
where: short stacking energy: -154.038
Base-Backbone interact. energy: -0.235
local terms energy: -150.026717
where:
bonds (distance) C4'-P energy: -24.640
bonds (distance) P-C4' energy: -30.602
flat angles C4'-P-C4' energy: -27.848
flat angles P-C4'-P energy: -17.991
tors. eta vs tors. theta energy: -48.946
Dist. restrs. and SS energy: 0.653 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 422
Temperature: 1.200000
Total energy: -524.815970 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.815970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.213227 (E_RNA)
where:
Base-Base interactions energy: -379.680
where: short stacking energy: -146.605
Base-Backbone interact. energy: -0.002
local terms energy: -145.779844
where:
bonds (distance) C4'-P energy: -21.655
bonds (distance) P-C4' energy: -24.868
flat angles C4'-P-C4' energy: -30.962
flat angles P-C4'-P energy: -22.706
tors. eta vs tors. theta energy: -45.589
Dist. restrs. and SS energy: 0.397 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.249 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 422
Temperature: 1.250000
Total energy: -484.248410 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -484.248410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -484.861909 (E_RNA)
where:
Base-Base interactions energy: -348.563
where: short stacking energy: -133.999
Base-Backbone interact. energy: -0.125
local terms energy: -136.173792
where:
bonds (distance) C4'-P energy: -24.296
bonds (distance) P-C4' energy: -27.486
flat angles C4'-P-C4' energy: -30.565
flat angles P-C4'-P energy: -16.320
tors. eta vs tors. theta energy: -37.507
Dist. restrs. and SS energy: 0.613 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 422
Temperature: 1.300000
Total energy: -496.505807 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -496.505807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -496.705951 (E_RNA)
where:
Base-Base interactions energy: -355.824
where: short stacking energy: -135.877
Base-Backbone interact. energy: -0.453
local terms energy: -140.551099
where:
bonds (distance) C4'-P energy: -23.345
bonds (distance) P-C4' energy: -25.912
flat angles C4'-P-C4' energy: -26.063
flat angles P-C4'-P energy: -18.583
tors. eta vs tors. theta energy: -46.648
Dist. restrs. and SS energy: 0.200 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.122 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 422
Temperature: 1.350000
Total energy: -485.314054 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -485.314054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -486.073805 (E_RNA)
where:
Base-Base interactions energy: -357.858
where: short stacking energy: -134.279
Base-Backbone interact. energy: -0.151
local terms energy: -128.064623
where:
bonds (distance) C4'-P energy: -24.580
bonds (distance) P-C4' energy: -21.065
flat angles C4'-P-C4' energy: -26.270
flat angles P-C4'-P energy: -14.815
tors. eta vs tors. theta energy: -41.334
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: 9
=====================================
Write number: 423
Temperature: 0.900000
Total energy: -550.607347 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.607347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.652393 (E_RNA)
where:
Base-Base interactions energy: -389.157
where: short stacking energy: -154.447
Base-Backbone interact. energy: -0.463
local terms energy: -161.518358
where:
bonds (distance) C4'-P energy: -27.646
bonds (distance) P-C4' energy: -29.226
flat angles C4'-P-C4' energy: -33.346
flat angles P-C4'-P energy: -24.665
tors. eta vs tors. theta energy: -46.635
Dist. restrs. and SS energy: 0.045 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.486 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 423
Temperature: 0.950000
Total energy: -550.129383 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.129383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.480128 (E_RNA)
where:
Base-Base interactions energy: -395.749
where: short stacking energy: -154.217
Base-Backbone interact. energy: -0.001
local terms energy: -157.626628
where:
bonds (distance) C4'-P energy: -31.094
bonds (distance) P-C4' energy: -27.415
flat angles C4'-P-C4' energy: -32.591
flat angles P-C4'-P energy: -20.263
tors. eta vs tors. theta energy: -46.265
Dist. restrs. and SS energy: 0.351 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.897 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 423
Temperature: 1.000000
Total energy: -542.334408 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.334408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.607673 (E_RNA)
where:
Base-Base interactions energy: -378.225
where: short stacking energy: -147.417
Base-Backbone interact. energy: -0.014
local terms energy: -164.524648
where:
bonds (distance) C4'-P energy: -31.893
bonds (distance) P-C4' energy: -25.255
flat angles C4'-P-C4' energy: -34.258
flat angles P-C4'-P energy: -26.241
tors. eta vs tors. theta energy: -46.878
Dist. restrs. and SS energy: 0.273 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.155 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 423
Temperature: 1.050000
Total energy: -535.138249 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.138249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.406326 (E_RNA)
where:
Base-Base interactions energy: -392.384
where: short stacking energy: -151.525
Base-Backbone interact. energy: -0.043
local terms energy: -143.559030
where:
bonds (distance) C4'-P energy: -24.901
bonds (distance) P-C4' energy: -24.835
flat angles C4'-P-C4' energy: -27.063
flat angles P-C4'-P energy: -20.213
tors. eta vs tors. theta energy: -46.546
Dist. restrs. and SS energy: 0.268 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.580 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 423
Temperature: 1.100000
Total energy: -532.485660 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.485660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.622110 (E_RNA)
where:
Base-Base interactions energy: -380.694
where: short stacking energy: -153.141
Base-Backbone interact. energy: -0.413
local terms energy: -151.515840
where:
bonds (distance) C4'-P energy: -23.327
bonds (distance) P-C4' energy: -22.919
flat angles C4'-P-C4' energy: -32.430
flat angles P-C4'-P energy: -24.241
tors. eta vs tors. theta energy: -48.599
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: 6, replica: 3
=====================================
Write number: 423
Temperature: 1.150000
Total energy: -527.627707 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.627707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.832502 (E_RNA)
where:
Base-Base interactions energy: -377.243
where: short stacking energy: -149.445
Base-Backbone interact. energy: -0.187
local terms energy: -150.821224
where:
bonds (distance) C4'-P energy: -19.648
bonds (distance) P-C4' energy: -32.062
flat angles C4'-P-C4' energy: -30.826
flat angles P-C4'-P energy: -23.137
tors. eta vs tors. theta energy: -45.148
Dist. restrs. and SS energy: 0.205 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.419 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 423
Temperature: 1.200000
Total energy: -517.086136 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.086136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.228647 (E_RNA)
where:
Base-Base interactions energy: -374.842
where: short stacking energy: -141.388
Base-Backbone interact. energy: -0.000
local terms energy: -142.386393
where:
bonds (distance) C4'-P energy: -16.899
bonds (distance) P-C4' energy: -27.702
flat angles C4'-P-C4' energy: -31.200
flat angles P-C4'-P energy: -20.709
tors. eta vs tors. theta energy: -45.876
Dist. restrs. and SS energy: 0.143 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 423
Temperature: 1.250000
Total energy: -471.955841 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -471.955841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -472.244672 (E_RNA)
where:
Base-Base interactions energy: -350.727
where: short stacking energy: -124.734
Base-Backbone interact. energy: -0.043
local terms energy: -121.842496
where:
bonds (distance) C4'-P energy: -28.350
bonds (distance) P-C4' energy: -19.315
flat angles C4'-P-C4' energy: -26.444
flat angles P-C4'-P energy: -11.724
tors. eta vs tors. theta energy: -36.010
Dist. restrs. and SS energy: 0.289 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.367 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 423
Temperature: 1.300000
Total energy: -499.848675 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.848675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.063489 (E_RNA)
where:
Base-Base interactions energy: -369.601
where: short stacking energy: -142.284
Base-Backbone interact. energy: -0.023
local terms energy: -131.612583
where:
bonds (distance) C4'-P energy: -22.485
bonds (distance) P-C4' energy: -28.170
flat angles C4'-P-C4' energy: -22.548
flat angles P-C4'-P energy: -16.648
tors. eta vs tors. theta energy: -41.762
Dist. restrs. and SS energy: 0.215 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.173 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 423
Temperature: 1.350000
Total energy: -483.242159 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -483.242159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -483.971382 (E_RNA)
where:
Base-Base interactions energy: -354.731
where: short stacking energy: -133.708
Base-Backbone interact. energy: -0.002
local terms energy: -129.238374
where:
bonds (distance) C4'-P energy: -19.565
bonds (distance) P-C4' energy: -25.223
flat angles C4'-P-C4' energy: -28.936
flat angles P-C4'-P energy: -13.605
tors. eta vs tors. theta energy: -41.909
Dist. restrs. and SS energy: 0.729 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 424
Temperature: 0.900000
Total energy: -560.244991 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.244991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.464286 (E_RNA)
where:
Base-Base interactions energy: -399.375
where: short stacking energy: -155.816
Base-Backbone interact. energy: -0.004
local terms energy: -161.085469
where:
bonds (distance) C4'-P energy: -24.346
bonds (distance) P-C4' energy: -27.187
flat angles C4'-P-C4' energy: -35.317
flat angles P-C4'-P energy: -23.929
tors. eta vs tors. theta energy: -50.307
Dist. restrs. and SS energy: 0.219 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 424
Temperature: 0.950000
Total energy: -548.918896 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.918896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.411699 (E_RNA)
where:
Base-Base interactions energy: -392.011
where: short stacking energy: -156.114
Base-Backbone interact. energy: -0.009
local terms energy: -157.513373
where:
bonds (distance) C4'-P energy: -26.299
bonds (distance) P-C4' energy: -33.073
flat angles C4'-P-C4' energy: -33.718
flat angles P-C4'-P energy: -18.759
tors. eta vs tors. theta energy: -45.664
Dist. restrs. and SS energy: 0.493 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.122 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 424
Temperature: 1.000000
Total energy: -544.849561 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.849561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.035467 (E_RNA)
where:
Base-Base interactions energy: -393.413
where: short stacking energy: -154.219
Base-Backbone interact. energy: -0.101
local terms energy: -151.521275
where:
bonds (distance) C4'-P energy: -18.332
bonds (distance) P-C4' energy: -31.202
flat angles C4'-P-C4' energy: -32.661
flat angles P-C4'-P energy: -23.072
tors. eta vs tors. theta energy: -46.254
Dist. restrs. and SS energy: 0.186 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 424
Temperature: 1.050000
Total energy: -545.469605 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.469605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.716410 (E_RNA)
where:
Base-Base interactions energy: -385.426
where: short stacking energy: -153.958
Base-Backbone interact. energy: -0.021
local terms energy: -160.269863
where:
bonds (distance) C4'-P energy: -26.842
bonds (distance) P-C4' energy: -29.635
flat angles C4'-P-C4' energy: -31.789
flat angles P-C4'-P energy: -23.427
tors. eta vs tors. theta energy: -48.576
Dist. restrs. and SS energy: 0.247 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 424
Temperature: 1.100000
Total energy: -525.230148 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.230148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.241408 (E_RNA)
where:
Base-Base interactions energy: -380.590
where: short stacking energy: -151.602
Base-Backbone interact. energy: 0.614
local terms energy: -146.282408
where:
bonds (distance) C4'-P energy: -25.240
bonds (distance) P-C4' energy: -21.713
flat angles C4'-P-C4' energy: -28.514
flat angles P-C4'-P energy: -24.645
tors. eta vs tors. theta energy: -46.171
Dist. restrs. and SS energy: 1.011 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.016 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 424
Temperature: 1.150000
Total energy: -527.157426 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.157426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.755027 (E_RNA)
where:
Base-Base interactions energy: -383.705
where: short stacking energy: -149.906
Base-Backbone interact. energy: -0.274
local terms energy: -144.293694
where:
bonds (distance) C4'-P energy: -22.831
bonds (distance) P-C4' energy: -22.848
flat angles C4'-P-C4' energy: -31.241
flat angles P-C4'-P energy: -20.605
tors. eta vs tors. theta energy: -46.767
Dist. restrs. and SS energy: 0.598 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.517 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 424
Temperature: 1.200000
Total energy: -515.021288 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.021288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.241016 (E_RNA)
where:
Base-Base interactions energy: -379.686
where: short stacking energy: -147.411
Base-Backbone interact. energy: -0.115
local terms energy: -141.789965
where:
bonds (distance) C4'-P energy: -23.241
bonds (distance) P-C4' energy: -21.776
flat angles C4'-P-C4' energy: -27.273
flat angles P-C4'-P energy: -22.131
tors. eta vs tors. theta energy: -47.370
Dist. restrs. and SS energy: 0.220 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 6.350 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 424
Temperature: 1.250000
Total energy: -478.735856 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -478.735856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -478.950314 (E_RNA)
where:
Base-Base interactions energy: -361.252
where: short stacking energy: -130.889
Base-Backbone interact. energy: -0.156
local terms energy: -119.348375
where:
bonds (distance) C4'-P energy: -16.904
bonds (distance) P-C4' energy: -24.461
flat angles C4'-P-C4' energy: -24.615
flat angles P-C4'-P energy: -15.087
tors. eta vs tors. theta energy: -38.281
Dist. restrs. and SS energy: 0.214 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.806 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 424
Temperature: 1.300000
Total energy: -486.534791 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -486.534791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -486.834115 (E_RNA)
where:
Base-Base interactions energy: -359.343
where: short stacking energy: -135.929
Base-Backbone interact. energy: -0.060
local terms energy: -127.873122
where:
bonds (distance) C4'-P energy: -22.882
bonds (distance) P-C4' energy: -21.781
flat angles C4'-P-C4' energy: -26.966
flat angles P-C4'-P energy: -17.946
tors. eta vs tors. theta energy: -38.298
Dist. restrs. and SS energy: 0.299 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.441 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 424
Temperature: 1.350000
Total energy: -506.154805 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.154805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.652121 (E_RNA)
where:
Base-Base interactions energy: -355.424
where: short stacking energy: -130.856
Base-Backbone interact. energy: -0.011
local terms energy: -151.217695
where:
bonds (distance) C4'-P energy: -26.831
bonds (distance) P-C4' energy: -22.283
flat angles C4'-P-C4' energy: -32.694
flat angles P-C4'-P energy: -24.532
tors. eta vs tors. theta energy: -44.877
Dist. restrs. and SS energy: 0.497 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 425
Temperature: 0.900000
Total energy: -565.419372 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.419372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.546644 (E_RNA)
where:
Base-Base interactions energy: -403.024
where: short stacking energy: -161.921
Base-Backbone interact. energy: -0.004
local terms energy: -162.517963
where:
bonds (distance) C4'-P energy: -27.819
bonds (distance) P-C4' energy: -27.318
flat angles C4'-P-C4' energy: -35.869
flat angles P-C4'-P energy: -22.487
tors. eta vs tors. theta energy: -49.025
Dist. restrs. and SS energy: 0.127 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 425
Temperature: 0.950000
Total energy: -547.813945 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.813945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.922792 (E_RNA)
where:
Base-Base interactions energy: -389.217
where: short stacking energy: -151.791
Base-Backbone interact. energy: 0.327
local terms energy: -159.032932
where:
bonds (distance) C4'-P energy: -28.495
bonds (distance) P-C4' energy: -28.731
flat angles C4'-P-C4' energy: -29.223
flat angles P-C4'-P energy: -25.122
tors. eta vs tors. theta energy: -47.462
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: 9
=====================================
Write number: 425
Temperature: 1.000000
Total energy: -552.838530 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.838530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.978299 (E_RNA)
where:
Base-Base interactions energy: -393.955
where: short stacking energy: -155.717
Base-Backbone interact. energy: -0.579
local terms energy: -158.556141
where:
bonds (distance) C4'-P energy: -25.619
bonds (distance) P-C4' energy: -26.661
flat angles C4'-P-C4' energy: -32.613
flat angles P-C4'-P energy: -25.992
tors. eta vs tors. theta energy: -47.671
Dist. restrs. and SS energy: 0.140 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.112 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 425
Temperature: 1.050000
Total energy: -535.735132 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.735132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.950427 (E_RNA)
where:
Base-Base interactions energy: -376.205
where: short stacking energy: -148.433
Base-Backbone interact. energy: -0.028
local terms energy: -159.716951
where:
bonds (distance) C4'-P energy: -27.416
bonds (distance) P-C4' energy: -32.557
flat angles C4'-P-C4' energy: -30.509
flat angles P-C4'-P energy: -23.018
tors. eta vs tors. theta energy: -46.216
Dist. restrs. and SS energy: 0.215 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 425
Temperature: 1.100000
Total energy: -536.667415 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.667415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.769371 (E_RNA)
where:
Base-Base interactions energy: -387.968
where: short stacking energy: -150.683
Base-Backbone interact. energy: -0.002
local terms energy: -148.799877
where:
bonds (distance) C4'-P energy: -25.742
bonds (distance) P-C4' energy: -33.318
flat angles C4'-P-C4' energy: -24.302
flat angles P-C4'-P energy: -19.365
tors. eta vs tors. theta energy: -46.073
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: 5
=====================================
Write number: 425
Temperature: 1.150000
Total energy: -511.791549 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.791549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.517212 (E_RNA)
where:
Base-Base interactions energy: -366.805
where: short stacking energy: -143.328
Base-Backbone interact. energy: -0.133
local terms energy: -146.019811
where:
bonds (distance) C4'-P energy: -25.138
bonds (distance) P-C4' energy: -29.966
flat angles C4'-P-C4' energy: -27.241
flat angles P-C4'-P energy: -19.618
tors. eta vs tors. theta energy: -44.058
Dist. restrs. and SS energy: 0.726 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.440 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 425
Temperature: 1.200000
Total energy: -508.772364 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.772364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.836107 (E_RNA)
where:
Base-Base interactions energy: -369.212
where: short stacking energy: -145.007
Base-Backbone interact. energy: -0.005
local terms energy: -141.485095
where:
bonds (distance) C4'-P energy: -17.676
bonds (distance) P-C4' energy: -27.385
flat angles C4'-P-C4' energy: -32.382
flat angles P-C4'-P energy: -18.492
tors. eta vs tors. theta energy: -45.551
Dist. restrs. and SS energy: 1.064 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.866 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 425
Temperature: 1.250000
Total energy: -507.578837 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.578837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.473659 (E_RNA)
where:
Base-Base interactions energy: -358.380
where: short stacking energy: -139.852
Base-Backbone interact. energy: -0.045
local terms energy: -150.048769
where:
bonds (distance) C4'-P energy: -31.446
bonds (distance) P-C4' energy: -25.585
flat angles C4'-P-C4' energy: -29.312
flat angles P-C4'-P energy: -19.760
tors. eta vs tors. theta energy: -43.947
Dist. restrs. and SS energy: 0.895 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 425
Temperature: 1.300000
Total energy: -465.490479 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -465.490479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -466.119289 (E_RNA)
where:
Base-Base interactions energy: -350.308
where: short stacking energy: -128.693
Base-Backbone interact. energy: -0.773
local terms energy: -115.421669
where:
bonds (distance) C4'-P energy: -24.007
bonds (distance) P-C4' energy: -16.844
flat angles C4'-P-C4' energy: -18.923
flat angles P-C4'-P energy: -18.704
tors. eta vs tors. theta energy: -36.944
Dist. restrs. and SS energy: 0.629 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.383 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 425
Temperature: 1.350000
Total energy: -494.138586 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -494.138586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -494.841765 (E_RNA)
where:
Base-Base interactions energy: -363.897
where: short stacking energy: -145.012
Base-Backbone interact. energy: -0.688
local terms energy: -130.370064
where:
bonds (distance) C4'-P energy: -23.801
bonds (distance) P-C4' energy: -20.136
flat angles C4'-P-C4' energy: -27.846
flat angles P-C4'-P energy: -12.592
tors. eta vs tors. theta energy: -45.995
Dist. restrs. and SS energy: 0.703 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.112 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 426
Temperature: 0.900000
Total energy: -557.694148 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.694148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.823835 (E_RNA)
where:
Base-Base interactions energy: -403.105
where: short stacking energy: -161.977
Base-Backbone interact. energy: -0.000
local terms energy: -154.718506
where:
bonds (distance) C4'-P energy: -26.733
bonds (distance) P-C4' energy: -24.565
flat angles C4'-P-C4' energy: -31.993
flat angles P-C4'-P energy: -23.830
tors. eta vs tors. theta energy: -47.598
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: 6
=====================================
Write number: 426
Temperature: 0.950000
Total energy: -551.948912 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.948912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.254983 (E_RNA)
where:
Base-Base interactions energy: -401.103
where: short stacking energy: -158.762
Base-Backbone interact. energy: -0.002
local terms energy: -151.149717
where:
bonds (distance) C4'-P energy: -25.667
bonds (distance) P-C4' energy: -25.974
flat angles C4'-P-C4' energy: -30.417
flat angles P-C4'-P energy: -20.572
tors. eta vs tors. theta energy: -48.520
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: 3
=====================================
Write number: 426
Temperature: 1.000000
Total energy: -543.890231 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.890231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.110823 (E_RNA)
where:
Base-Base interactions energy: -394.725
where: short stacking energy: -155.616
Base-Backbone interact. energy: -0.000
local terms energy: -149.385448
where:
bonds (distance) C4'-P energy: -21.383
bonds (distance) P-C4' energy: -28.442
flat angles C4'-P-C4' energy: -29.327
flat angles P-C4'-P energy: -22.742
tors. eta vs tors. theta energy: -47.491
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: 4, replica: 9
=====================================
Write number: 426
Temperature: 1.050000
Total energy: -543.224051 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.224051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.675729 (E_RNA)
where:
Base-Base interactions energy: -380.670
where: short stacking energy: -148.721
Base-Backbone interact. energy: -0.092
local terms energy: -163.118352
where:
bonds (distance) C4'-P energy: -31.547
bonds (distance) P-C4' energy: -34.947
flat angles C4'-P-C4' energy: -25.302
flat angles P-C4'-P energy: -24.654
tors. eta vs tors. theta energy: -46.668
Dist. restrs. and SS energy: 0.452 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.205 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 426
Temperature: 1.100000
Total energy: -536.255067 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.255067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.366453 (E_RNA)
where:
Base-Base interactions energy: -383.406
where: short stacking energy: -154.436
Base-Backbone interact. energy: -0.002
local terms energy: -152.958738
where:
bonds (distance) C4'-P energy: -25.217
bonds (distance) P-C4' energy: -26.214
flat angles C4'-P-C4' energy: -31.953
flat angles P-C4'-P energy: -18.746
tors. eta vs tors. theta energy: -50.829
Dist. restrs. and SS energy: 0.111 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 426
Temperature: 1.150000
Total energy: -505.815687 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.815687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.292348 (E_RNA)
where:
Base-Base interactions energy: -368.842
where: short stacking energy: -148.846
Base-Backbone interact. energy: -0.046
local terms energy: -138.785096
where:
bonds (distance) C4'-P energy: -15.543
bonds (distance) P-C4' energy: -30.343
flat angles C4'-P-C4' energy: -30.481
flat angles P-C4'-P energy: -19.373
tors. eta vs tors. theta energy: -43.045
Dist. restrs. and SS energy: 0.477 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.380 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 426
Temperature: 1.200000
Total energy: -501.594873 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.594873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.189692 (E_RNA)
where:
Base-Base interactions energy: -370.084
where: short stacking energy: -146.944
Base-Backbone interact. energy: -0.009
local terms energy: -132.097266
where:
bonds (distance) C4'-P energy: -17.565
bonds (distance) P-C4' energy: -20.426
flat angles C4'-P-C4' energy: -31.514
flat angles P-C4'-P energy: -19.276
tors. eta vs tors. theta energy: -43.316
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: 7
=====================================
Write number: 426
Temperature: 1.250000
Total energy: -502.679896 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.679896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.242163 (E_RNA)
where:
Base-Base interactions energy: -364.408
where: short stacking energy: -137.846
Base-Backbone interact. energy: -0.721
local terms energy: -138.112495
where:
bonds (distance) C4'-P energy: -21.327
bonds (distance) P-C4' energy: -23.853
flat angles C4'-P-C4' energy: -27.008
flat angles P-C4'-P energy: -23.916
tors. eta vs tors. theta energy: -42.009
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: 426
Temperature: 1.300000
Total energy: -511.445261 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.445261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.000567 (E_RNA)
where:
Base-Base interactions energy: -370.511
where: short stacking energy: -142.008
Base-Backbone interact. energy: -0.419
local terms energy: -143.166728
where:
bonds (distance) C4'-P energy: -22.225
bonds (distance) P-C4' energy: -27.520
flat angles C4'-P-C4' energy: -26.410
flat angles P-C4'-P energy: -22.090
tors. eta vs tors. theta energy: -44.923
Dist. restrs. and SS energy: 0.555 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.096 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 426
Temperature: 1.350000
Total energy: -466.688921 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -466.688921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -467.494632 (E_RNA)
where:
Base-Base interactions energy: -333.106
where: short stacking energy: -128.271
Base-Backbone interact. energy: -0.095
local terms energy: -134.293409
where:
bonds (distance) C4'-P energy: -21.428
bonds (distance) P-C4' energy: -26.731
flat angles C4'-P-C4' energy: -27.839
flat angles P-C4'-P energy: -18.819
tors. eta vs tors. theta energy: -39.476
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: 1, replica: 4
=====================================
Write number: 427
Temperature: 0.900000
Total energy: -572.063641 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -572.063641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -572.187178 (E_RNA)
where:
Base-Base interactions energy: -404.022
where: short stacking energy: -162.010
Base-Backbone interact. energy: -0.046
local terms energy: -168.119263
where:
bonds (distance) C4'-P energy: -30.082
bonds (distance) P-C4' energy: -27.216
flat angles C4'-P-C4' energy: -32.802
flat angles P-C4'-P energy: -26.607
tors. eta vs tors. theta energy: -51.412
Dist. restrs. and SS energy: 0.124 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 427
Temperature: 0.950000
Total energy: -565.757763 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.757763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -566.100512 (E_RNA)
where:
Base-Base interactions energy: -401.871
where: short stacking energy: -159.139
Base-Backbone interact. energy: -0.002
local terms energy: -164.227936
where:
bonds (distance) C4'-P energy: -28.753
bonds (distance) P-C4' energy: -29.003
flat angles C4'-P-C4' energy: -31.215
flat angles P-C4'-P energy: -22.745
tors. eta vs tors. theta energy: -52.512
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: 6
=====================================
Write number: 427
Temperature: 1.000000
Total energy: -544.695306 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.695306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.906541 (E_RNA)
where:
Base-Base interactions energy: -392.597
where: short stacking energy: -155.356
Base-Backbone interact. energy: -0.002
local terms energy: -152.399377
where:
bonds (distance) C4'-P energy: -26.231
bonds (distance) P-C4' energy: -19.139
flat angles C4'-P-C4' energy: -32.924
flat angles P-C4'-P energy: -24.684
tors. eta vs tors. theta energy: -49.422
Dist. restrs. and SS energy: 0.211 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.092 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 427
Temperature: 1.050000
Total energy: -539.916135 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.916135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.169994 (E_RNA)
where:
Base-Base interactions energy: -378.003
where: short stacking energy: -150.876
Base-Backbone interact. energy: -0.013
local terms energy: -162.154304
where:
bonds (distance) C4'-P energy: -28.443
bonds (distance) P-C4' energy: -25.367
flat angles C4'-P-C4' energy: -32.684
flat angles P-C4'-P energy: -26.477
tors. eta vs tors. theta energy: -49.184
Dist. restrs. and SS energy: 0.254 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 427
Temperature: 1.100000
Total energy: -538.385044 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.385044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.755635 (E_RNA)
where:
Base-Base interactions energy: -390.264
where: short stacking energy: -153.254
Base-Backbone interact. energy: -0.046
local terms energy: -148.732902
where:
bonds (distance) C4'-P energy: -23.908
bonds (distance) P-C4' energy: -27.545
flat angles C4'-P-C4' energy: -34.682
flat angles P-C4'-P energy: -15.943
tors. eta vs tors. theta energy: -46.656
Dist. restrs. and SS energy: 0.371 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.288 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 427
Temperature: 1.150000
Total energy: -506.894396 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.894396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.660666 (E_RNA)
where:
Base-Base interactions energy: -376.128
where: short stacking energy: -149.605
Base-Backbone interact. energy: -0.008
local terms energy: -131.524873
where:
bonds (distance) C4'-P energy: -24.662
bonds (distance) P-C4' energy: -26.884
flat angles C4'-P-C4' energy: -24.380
flat angles P-C4'-P energy: -15.524
tors. eta vs tors. theta energy: -40.075
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: 5
=====================================
Write number: 427
Temperature: 1.200000
Total energy: -504.265599 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.265599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.584054 (E_RNA)
where:
Base-Base interactions energy: -369.573
where: short stacking energy: -143.650
Base-Backbone interact. energy: -0.016
local terms energy: -135.320018
where:
bonds (distance) C4'-P energy: -20.351
bonds (distance) P-C4' energy: -20.991
flat angles C4'-P-C4' energy: -30.461
flat angles P-C4'-P energy: -23.173
tors. eta vs tors. theta energy: -40.343
Dist. restrs. and SS energy: 0.318 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.324 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 427
Temperature: 1.250000
Total energy: -498.171115 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -498.171115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -498.651909 (E_RNA)
where:
Base-Base interactions energy: -356.852
where: short stacking energy: -134.764
Base-Backbone interact. energy: 0.411
local terms energy: -142.248772
where:
bonds (distance) C4'-P energy: -23.014
bonds (distance) P-C4' energy: -23.784
flat angles C4'-P-C4' energy: -30.067
flat angles P-C4'-P energy: -21.799
tors. eta vs tors. theta energy: -43.584
Dist. restrs. and SS energy: 0.481 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.039 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 427
Temperature: 1.300000
Total energy: -484.401952 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -484.401952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -484.634465 (E_RNA)
where:
Base-Base interactions energy: -358.055
where: short stacking energy: -134.188
Base-Backbone interact. energy: -0.014
local terms energy: -127.851554
where:
bonds (distance) C4'-P energy: -22.024
bonds (distance) P-C4' energy: -22.570
flat angles C4'-P-C4' energy: -22.721
flat angles P-C4'-P energy: -20.761
tors. eta vs tors. theta energy: -39.775
Dist. restrs. and SS energy: 0.233 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.285 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 427
Temperature: 1.350000
Total energy: -450.649376 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -450.649376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -451.657762 (E_RNA)
where:
Base-Base interactions energy: -327.461
where: short stacking energy: -123.036
Base-Backbone interact. energy: -0.164
local terms energy: -124.507618
where:
bonds (distance) C4'-P energy: -29.984
bonds (distance) P-C4' energy: -19.351
flat angles C4'-P-C4' energy: -24.000
flat angles P-C4'-P energy: -16.965
tors. eta vs tors. theta energy: -34.208
Dist. restrs. and SS energy: 1.008 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.475 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 428
Temperature: 0.900000
Total energy: -576.322528 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -576.322528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -576.381958 (E_RNA)
where:
Base-Base interactions energy: -405.586
where: short stacking energy: -160.138
Base-Backbone interact. energy: -0.001
local terms energy: -170.794953
where:
bonds (distance) C4'-P energy: -30.751
bonds (distance) P-C4' energy: -29.012
flat angles C4'-P-C4' energy: -34.281
flat angles P-C4'-P energy: -27.624
tors. eta vs tors. theta energy: -49.127
Dist. restrs. and SS energy: 0.059 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 428
Temperature: 0.950000
Total energy: -558.918508 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.918508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.143876 (E_RNA)
where:
Base-Base interactions energy: -387.135
where: short stacking energy: -157.608
Base-Backbone interact. energy: -0.334
local terms energy: -171.674443
where:
bonds (distance) C4'-P energy: -31.624
bonds (distance) P-C4' energy: -30.619
flat angles C4'-P-C4' energy: -30.506
flat angles P-C4'-P energy: -27.635
tors. eta vs tors. theta energy: -51.289
Dist. restrs. and SS energy: 0.225 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 428
Temperature: 1.000000
Total energy: -539.366844 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.366844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.495406 (E_RNA)
where:
Base-Base interactions energy: -390.962
where: short stacking energy: -154.525
Base-Backbone interact. energy: 1.003
local terms energy: -149.536845
where:
bonds (distance) C4'-P energy: -27.900
bonds (distance) P-C4' energy: -23.692
flat angles C4'-P-C4' energy: -28.444
flat angles P-C4'-P energy: -24.624
tors. eta vs tors. theta energy: -44.876
Dist. restrs. and SS energy: 0.129 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 428
Temperature: 1.050000
Total energy: -539.132494 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.132494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.298257 (E_RNA)
where:
Base-Base interactions energy: -385.048
where: short stacking energy: -145.800
Base-Backbone interact. energy: -0.003
local terms energy: -154.246822
where:
bonds (distance) C4'-P energy: -20.884
bonds (distance) P-C4' energy: -30.126
flat angles C4'-P-C4' energy: -27.429
flat angles P-C4'-P energy: -26.277
tors. eta vs tors. theta energy: -49.530
Dist. restrs. and SS energy: 0.166 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 428
Temperature: 1.100000
Total energy: -526.136057 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.136057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.875504 (E_RNA)
where:
Base-Base interactions energy: -376.599
where: short stacking energy: -148.882
Base-Backbone interact. energy: -0.068
local terms energy: -150.208834
where:
bonds (distance) C4'-P energy: -28.495
bonds (distance) P-C4' energy: -26.112
flat angles C4'-P-C4' energy: -34.121
flat angles P-C4'-P energy: -14.896
tors. eta vs tors. theta energy: -46.584
Dist. restrs. and SS energy: 0.739 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 428
Temperature: 1.150000
Total energy: -530.365650 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.365650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.567804 (E_RNA)
where:
Base-Base interactions energy: -379.527
where: short stacking energy: -150.289
Base-Backbone interact. energy: -0.001
local terms energy: -151.040164
where:
bonds (distance) C4'-P energy: -21.123
bonds (distance) P-C4' energy: -26.395
flat angles C4'-P-C4' energy: -31.156
flat angles P-C4'-P energy: -22.656
tors. eta vs tors. theta energy: -49.710
Dist. restrs. and SS energy: 0.202 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 428
Temperature: 1.200000
Total energy: -509.044595 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.044595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.426729 (E_RNA)
where:
Base-Base interactions energy: -369.006
where: short stacking energy: -143.433
Base-Backbone interact. energy: -0.332
local terms energy: -140.088192
where:
bonds (distance) C4'-P energy: -22.004
bonds (distance) P-C4' energy: -31.381
flat angles C4'-P-C4' energy: -19.862
flat angles P-C4'-P energy: -21.199
tors. eta vs tors. theta energy: -45.642
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: 1
=====================================
Write number: 428
Temperature: 1.250000
Total energy: -520.982322 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.982322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.096901 (E_RNA)
where:
Base-Base interactions energy: -381.719
where: short stacking energy: -151.277
Base-Backbone interact. energy: -0.020
local terms energy: -139.757268
where:
bonds (distance) C4'-P energy: -21.678
bonds (distance) P-C4' energy: -23.817
flat angles C4'-P-C4' energy: -29.187
flat angles P-C4'-P energy: -20.046
tors. eta vs tors. theta energy: -45.030
Dist. restrs. and SS energy: 0.115 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.399 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 428
Temperature: 1.300000
Total energy: -449.715558 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -449.715558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -452.720356 (E_RNA)
where:
Base-Base interactions energy: -336.690
where: short stacking energy: -124.635
Base-Backbone interact. energy: 0.747
local terms energy: -116.777695
where:
bonds (distance) C4'-P energy: -20.696
bonds (distance) P-C4' energy: -26.226
flat angles C4'-P-C4' energy: -22.071
flat angles P-C4'-P energy: -15.092
tors. eta vs tors. theta energy: -32.693
Dist. restrs. and SS energy: 3.005 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 428
Temperature: 1.350000
Total energy: -487.425070 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -487.425070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -488.237613 (E_RNA)
where:
Base-Base interactions energy: -349.985
where: short stacking energy: -134.003
Base-Backbone interact. energy: -0.050
local terms energy: -138.202590
where:
bonds (distance) C4'-P energy: -22.176
bonds (distance) P-C4' energy: -20.573
flat angles C4'-P-C4' energy: -29.318
flat angles P-C4'-P energy: -25.081
tors. eta vs tors. theta energy: -41.054
Dist. restrs. and SS energy: 0.813 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 429
Temperature: 0.900000
Total energy: -557.396309 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.396309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.688470 (E_RNA)
where:
Base-Base interactions energy: -391.183
where: short stacking energy: -152.729
Base-Backbone interact. energy: -0.042
local terms energy: -166.463763
where:
bonds (distance) C4'-P energy: -26.893
bonds (distance) P-C4' energy: -34.476
flat angles C4'-P-C4' energy: -32.857
flat angles P-C4'-P energy: -25.086
tors. eta vs tors. theta energy: -47.151
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: 2
=====================================
Write number: 429
Temperature: 0.950000
Total energy: -537.616834 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.616834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.901349 (E_RNA)
where:
Base-Base interactions energy: -391.327
where: short stacking energy: -156.351
Base-Backbone interact. energy: -0.003
local terms energy: -146.571707
where:
bonds (distance) C4'-P energy: -24.223
bonds (distance) P-C4' energy: -23.724
flat angles C4'-P-C4' energy: -30.126
flat angles P-C4'-P energy: -21.622
tors. eta vs tors. theta energy: -46.877
Dist. restrs. and SS energy: 0.285 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 429
Temperature: 1.000000
Total energy: -548.783819 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.783819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.910561 (E_RNA)
where:
Base-Base interactions energy: -393.017
where: short stacking energy: -149.122
Base-Backbone interact. energy: -0.000
local terms energy: -155.893504
where:
bonds (distance) C4'-P energy: -26.261
bonds (distance) P-C4' energy: -25.565
flat angles C4'-P-C4' energy: -33.198
flat angles P-C4'-P energy: -25.770
tors. eta vs tors. theta energy: -45.099
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: 4, replica: 10
=====================================
Write number: 429
Temperature: 1.050000
Total energy: -532.367190 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.367190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.709347 (E_RNA)
where:
Base-Base interactions energy: -378.657
where: short stacking energy: -149.644
Base-Backbone interact. energy: -0.211
local terms energy: -153.840890
where:
bonds (distance) C4'-P energy: -28.376
bonds (distance) P-C4' energy: -23.482
flat angles C4'-P-C4' energy: -32.955
flat angles P-C4'-P energy: -21.833
tors. eta vs tors. theta energy: -47.194
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: 6
=====================================
Write number: 429
Temperature: 1.100000
Total energy: -523.817991 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.817991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.416067 (E_RNA)
where:
Base-Base interactions energy: -373.290
where: short stacking energy: -144.899
Base-Backbone interact. energy: -0.196
local terms energy: -151.265858
where:
bonds (distance) C4'-P energy: -25.675
bonds (distance) P-C4' energy: -28.988
flat angles C4'-P-C4' energy: -30.867
flat angles P-C4'-P energy: -19.334
tors. eta vs tors. theta energy: -46.401
Dist. restrs. and SS energy: 0.598 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.337 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 429
Temperature: 1.150000
Total energy: -538.030886 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.030886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.258706 (E_RNA)
where:
Base-Base interactions energy: -391.495
where: short stacking energy: -151.072
Base-Backbone interact. energy: -0.006
local terms energy: -146.758024
where:
bonds (distance) C4'-P energy: -23.577
bonds (distance) P-C4' energy: -17.052
flat angles C4'-P-C4' energy: -29.951
flat angles P-C4'-P energy: -27.672
tors. eta vs tors. theta energy: -48.507
Dist. restrs. and SS energy: 0.228 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 429
Temperature: 1.200000
Total energy: -510.276270 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.276270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.533271 (E_RNA)
where:
Base-Base interactions energy: -378.929
where: short stacking energy: -143.349
Base-Backbone interact. energy: -0.003
local terms energy: -131.601316
where:
bonds (distance) C4'-P energy: -15.237
bonds (distance) P-C4' energy: -26.922
flat angles C4'-P-C4' energy: -25.222
flat angles P-C4'-P energy: -17.175
tors. eta vs tors. theta energy: -47.045
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: 8, replica: 1
=====================================
Write number: 429
Temperature: 1.250000
Total energy: -519.570642 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.570642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.077254 (E_RNA)
where:
Base-Base interactions energy: -380.575
where: short stacking energy: -149.907
Base-Backbone interact. energy: -0.004
local terms energy: -141.626228
where:
bonds (distance) C4'-P energy: -15.161
bonds (distance) P-C4' energy: -22.486
flat angles C4'-P-C4' energy: -30.822
flat angles P-C4'-P energy: -24.925
tors. eta vs tors. theta energy: -48.232
Dist. restrs. and SS energy: 0.507 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.128 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 429
Temperature: 1.300000
Total energy: -451.354573 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -451.354573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -452.990794 (E_RNA)
where:
Base-Base interactions energy: -330.725
where: short stacking energy: -128.335
Base-Backbone interact. energy: -0.017
local terms energy: -122.249204
where:
bonds (distance) C4'-P energy: -17.429
bonds (distance) P-C4' energy: -29.448
flat angles C4'-P-C4' energy: -24.666
flat angles P-C4'-P energy: -14.728
tors. eta vs tors. theta energy: -35.979
Dist. restrs. and SS energy: 1.636 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 429
Temperature: 1.350000
Total energy: -487.802593 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -487.802593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -488.084768 (E_RNA)
where:
Base-Base interactions energy: -347.015
where: short stacking energy: -123.656
Base-Backbone interact. energy: -0.336
local terms energy: -141.480244
where:
bonds (distance) C4'-P energy: -24.674
bonds (distance) P-C4' energy: -28.002
flat angles C4'-P-C4' energy: -28.375
flat angles P-C4'-P energy: -16.578
tors. eta vs tors. theta energy: -43.851
Dist. restrs. and SS energy: 0.282 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.747 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 430
Temperature: 0.900000
Total energy: -558.985317 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.985317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.189754 (E_RNA)
where:
Base-Base interactions energy: -392.947
where: short stacking energy: -155.170
Base-Backbone interact. energy: -0.011
local terms energy: -166.232379
where:
bonds (distance) C4'-P energy: -31.136
bonds (distance) P-C4' energy: -31.676
flat angles C4'-P-C4' energy: -31.815
flat angles P-C4'-P energy: -23.636
tors. eta vs tors. theta energy: -47.968
Dist. restrs. and SS energy: 0.204 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 430
Temperature: 0.950000
Total energy: -542.991699 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.991699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.102756 (E_RNA)
where:
Base-Base interactions energy: -387.558
where: short stacking energy: -154.626
Base-Backbone interact. energy: -0.306
local terms energy: -156.270563
where:
bonds (distance) C4'-P energy: -27.228
bonds (distance) P-C4' energy: -25.437
flat angles C4'-P-C4' energy: -31.642
flat angles P-C4'-P energy: -25.413
tors. eta vs tors. theta energy: -46.550
Dist. restrs. and SS energy: 0.111 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.032 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 430
Temperature: 1.000000
Total energy: -545.156488 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.156488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.508323 (E_RNA)
where:
Base-Base interactions energy: -387.036
where: short stacking energy: -151.770
Base-Backbone interact. energy: -0.008
local terms energy: -158.464346
where:
bonds (distance) C4'-P energy: -24.579
bonds (distance) P-C4' energy: -29.504
flat angles C4'-P-C4' energy: -34.526
flat angles P-C4'-P energy: -25.279
tors. eta vs tors. theta energy: -44.577
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: 4
=====================================
Write number: 430
Temperature: 1.050000
Total energy: -539.106141 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.106141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.404250 (E_RNA)
where:
Base-Base interactions energy: -377.993
where: short stacking energy: -146.893
Base-Backbone interact. energy: -0.001
local terms energy: -161.410468
where:
bonds (distance) C4'-P energy: -31.903
bonds (distance) P-C4' energy: -26.884
flat angles C4'-P-C4' energy: -32.238
flat angles P-C4'-P energy: -23.067
tors. eta vs tors. theta energy: -47.318
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: 430
Temperature: 1.100000
Total energy: -534.083585 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.083585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.283568 (E_RNA)
where:
Base-Base interactions energy: -380.055
where: short stacking energy: -147.486
Base-Backbone interact. energy: -0.041
local terms energy: -154.187461
where:
bonds (distance) C4'-P energy: -24.405
bonds (distance) P-C4' energy: -27.665
flat angles C4'-P-C4' energy: -34.143
flat angles P-C4'-P energy: -21.546
tors. eta vs tors. theta energy: -46.429
Dist. restrs. and SS energy: 0.200 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 430
Temperature: 1.150000
Total energy: -533.885325 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.885325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.386764 (E_RNA)
where:
Base-Base interactions energy: -376.190
where: short stacking energy: -148.527
Base-Backbone interact. energy: -0.010
local terms energy: -158.187427
where:
bonds (distance) C4'-P energy: -27.817
bonds (distance) P-C4' energy: -23.940
flat angles C4'-P-C4' energy: -32.706
flat angles P-C4'-P energy: -24.290
tors. eta vs tors. theta energy: -49.435
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: 1
=====================================
Write number: 430
Temperature: 1.200000
Total energy: -518.705033 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.705033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.051940 (E_RNA)
where:
Base-Base interactions energy: -374.376
where: short stacking energy: -145.380
Base-Backbone interact. energy: -0.034
local terms energy: -144.641976
where:
bonds (distance) C4'-P energy: -28.476
bonds (distance) P-C4' energy: -24.841
flat angles C4'-P-C4' energy: -27.915
flat angles P-C4'-P energy: -18.973
tors. eta vs tors. theta energy: -44.437
Dist. restrs. and SS energy: 0.347 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 430
Temperature: 1.250000
Total energy: -509.943773 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.943773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.256565 (E_RNA)
where:
Base-Base interactions energy: -365.903
where: short stacking energy: -148.501
Base-Backbone interact. energy: -0.057
local terms energy: -144.296590
where:
bonds (distance) C4'-P energy: -25.875
bonds (distance) P-C4' energy: -29.396
flat angles C4'-P-C4' energy: -28.394
flat angles P-C4'-P energy: -14.839
tors. eta vs tors. theta energy: -45.792
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: 7
=====================================
Write number: 430
Temperature: 1.300000
Total energy: -495.388148 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -495.388148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -495.820190 (E_RNA)
where:
Base-Base interactions energy: -354.095
where: short stacking energy: -130.400
Base-Backbone interact. energy: -0.007
local terms energy: -141.718878
where:
bonds (distance) C4'-P energy: -30.196
bonds (distance) P-C4' energy: -25.158
flat angles C4'-P-C4' energy: -27.693
flat angles P-C4'-P energy: -15.513
tors. eta vs tors. theta energy: -43.159
Dist. restrs. and SS energy: 0.432 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 430
Temperature: 1.350000
Total energy: -453.879167 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -453.879167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -455.234077 (E_RNA)
where:
Base-Base interactions energy: -334.104
where: short stacking energy: -132.033
Base-Backbone interact. energy: -0.145
local terms energy: -120.985598
where:
bonds (distance) C4'-P energy: -21.618
bonds (distance) P-C4' energy: -23.134
flat angles C4'-P-C4' energy: -24.737
flat angles P-C4'-P energy: -15.804
tors. eta vs tors. theta energy: -35.692
Dist. restrs. and SS energy: 1.355 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 431
Temperature: 0.900000
Total energy: -548.886286 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.886286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.132370 (E_RNA)
where:
Base-Base interactions energy: -395.272
where: short stacking energy: -159.497
Base-Backbone interact. energy: -0.017
local terms energy: -153.843172
where:
bonds (distance) C4'-P energy: -27.215
bonds (distance) P-C4' energy: -28.060
flat angles C4'-P-C4' energy: -28.082
flat angles P-C4'-P energy: -22.593
tors. eta vs tors. theta energy: -47.894
Dist. restrs. and SS energy: 0.246 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 431
Temperature: 0.950000
Total energy: -540.252948 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.252948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.727125 (E_RNA)
where:
Base-Base interactions energy: -394.450
where: short stacking energy: -154.193
Base-Backbone interact. energy: -0.186
local terms energy: -146.091285
where:
bonds (distance) C4'-P energy: -20.465
bonds (distance) P-C4' energy: -28.661
flat angles C4'-P-C4' energy: -28.187
flat angles P-C4'-P energy: -25.239
tors. eta vs tors. theta energy: -43.539
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: 10
=====================================
Write number: 431
Temperature: 1.000000
Total energy: -554.797678 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.797678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.075023 (E_RNA)
where:
Base-Base interactions energy: -401.317
where: short stacking energy: -154.227
Base-Backbone interact. energy: -0.327
local terms energy: -153.431703
where:
bonds (distance) C4'-P energy: -26.388
bonds (distance) P-C4' energy: -31.049
flat angles C4'-P-C4' energy: -28.438
flat angles P-C4'-P energy: -22.087
tors. eta vs tors. theta energy: -45.470
Dist. restrs. and SS energy: 0.277 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 431
Temperature: 1.050000
Total energy: -543.387542 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.387542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.680480 (E_RNA)
where:
Base-Base interactions energy: -385.759
where: short stacking energy: -152.244
Base-Backbone interact. energy: -0.002
local terms energy: -157.920394
where:
bonds (distance) C4'-P energy: -24.114
bonds (distance) P-C4' energy: -28.649
flat angles C4'-P-C4' energy: -30.214
flat angles P-C4'-P energy: -24.222
tors. eta vs tors. theta energy: -50.721
Dist. restrs. and SS energy: 0.293 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 431
Temperature: 1.100000
Total energy: -534.226199 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.226199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.391937 (E_RNA)
where:
Base-Base interactions energy: -375.236
where: short stacking energy: -147.224
Base-Backbone interact. energy: -0.307
local terms energy: -158.848768
where:
bonds (distance) C4'-P energy: -27.067
bonds (distance) P-C4' energy: -34.964
flat angles C4'-P-C4' energy: -26.167
flat angles P-C4'-P energy: -25.430
tors. eta vs tors. theta energy: -45.222
Dist. restrs. and SS energy: 0.166 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 431
Temperature: 1.150000
Total energy: -523.944615 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.944615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.275804 (E_RNA)
where:
Base-Base interactions energy: -370.866
where: short stacking energy: -143.061
Base-Backbone interact. energy: -0.576
local terms energy: -152.834244
where:
bonds (distance) C4'-P energy: -23.850
bonds (distance) P-C4' energy: -25.665
flat angles C4'-P-C4' energy: -31.932
flat angles P-C4'-P energy: -21.970
tors. eta vs tors. theta energy: -49.417
Dist. restrs. and SS energy: 0.331 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 431
Temperature: 1.200000
Total energy: -507.863004 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.863004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.153555 (E_RNA)
where:
Base-Base interactions energy: -359.087
where: short stacking energy: -138.631
Base-Backbone interact. energy: -0.094
local terms energy: -149.159469
where:
bonds (distance) C4'-P energy: -26.989
bonds (distance) P-C4' energy: -30.267
flat angles C4'-P-C4' energy: -29.608
flat angles P-C4'-P energy: -15.677
tors. eta vs tors. theta energy: -46.619
Dist. restrs. and SS energy: 0.291 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.187 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 431
Temperature: 1.250000
Total energy: -509.205866 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.205866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.534159 (E_RNA)
where:
Base-Base interactions energy: -374.630
where: short stacking energy: -146.020
Base-Backbone interact. energy: -0.015
local terms energy: -134.889451
where:
bonds (distance) C4'-P energy: -17.923
bonds (distance) P-C4' energy: -23.411
flat angles C4'-P-C4' energy: -29.813
flat angles P-C4'-P energy: -17.347
tors. eta vs tors. theta energy: -46.395
Dist. restrs. and SS energy: 0.328 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 431
Temperature: 1.300000
Total energy: -501.119609 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.119609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.797468 (E_RNA)
where:
Base-Base interactions energy: -373.258
where: short stacking energy: -144.313
Base-Backbone interact. energy: -0.124
local terms energy: -128.416088
where:
bonds (distance) C4'-P energy: -15.431
bonds (distance) P-C4' energy: -30.151
flat angles C4'-P-C4' energy: -24.123
flat angles P-C4'-P energy: -14.622
tors. eta vs tors. theta energy: -44.090
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: 431
Temperature: 1.350000
Total energy: -440.902217 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -440.902217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -442.503269 (E_RNA)
where:
Base-Base interactions energy: -317.012
where: short stacking energy: -123.798
Base-Backbone interact. energy: 3.032
local terms energy: -128.524159
where:
bonds (distance) C4'-P energy: -22.110
bonds (distance) P-C4' energy: -20.917
flat angles C4'-P-C4' energy: -26.815
flat angles P-C4'-P energy: -20.453
tors. eta vs tors. theta energy: -38.229
Dist. restrs. and SS energy: 1.601 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 432
Temperature: 0.900000
Total energy: -553.718148 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.718148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.865284 (E_RNA)
where:
Base-Base interactions energy: -394.644
where: short stacking energy: -153.800
Base-Backbone interact. energy: -0.005
local terms energy: -159.215888
where:
bonds (distance) C4'-P energy: -29.354
bonds (distance) P-C4' energy: -29.824
flat angles C4'-P-C4' energy: -29.917
flat angles P-C4'-P energy: -20.577
tors. eta vs tors. theta energy: -49.544
Dist. restrs. and SS energy: 0.147 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 432
Temperature: 0.950000
Total energy: -557.415260 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.415260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.519499 (E_RNA)
where:
Base-Base interactions energy: -396.608
where: short stacking energy: -159.777
Base-Backbone interact. energy: -0.001
local terms energy: -160.910584
where:
bonds (distance) C4'-P energy: -27.960
bonds (distance) P-C4' energy: -26.302
flat angles C4'-P-C4' energy: -33.886
flat angles P-C4'-P energy: -22.421
tors. eta vs tors. theta energy: -50.342
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: 10
=====================================
Write number: 432
Temperature: 1.000000
Total energy: -545.827581 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.827581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.942960 (E_RNA)
where:
Base-Base interactions energy: -394.103
where: short stacking energy: -152.507
Base-Backbone interact. energy: -0.044
local terms energy: -153.314155
where:
bonds (distance) C4'-P energy: -26.217
bonds (distance) P-C4' energy: -26.627
flat angles C4'-P-C4' energy: -29.911
flat angles P-C4'-P energy: -23.220
tors. eta vs tors. theta energy: -47.339
Dist. restrs. and SS energy: 0.115 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.519 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 432
Temperature: 1.050000
Total energy: -544.748647 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.748647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.801660 (E_RNA)
where:
Base-Base interactions energy: -388.695
where: short stacking energy: -152.001
Base-Backbone interact. energy: -0.612
local terms energy: -155.494891
where:
bonds (distance) C4'-P energy: -19.589
bonds (distance) P-C4' energy: -32.482
flat angles C4'-P-C4' energy: -33.826
flat angles P-C4'-P energy: -23.450
tors. eta vs tors. theta energy: -46.148
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: 432
Temperature: 1.100000
Total energy: -535.124472 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.124472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.303126 (E_RNA)
where:
Base-Base interactions energy: -383.934
where: short stacking energy: -150.796
Base-Backbone interact. energy: -0.016
local terms energy: -152.666776
where:
bonds (distance) C4'-P energy: -21.424
bonds (distance) P-C4' energy: -26.613
flat angles C4'-P-C4' energy: -34.562
flat angles P-C4'-P energy: -23.402
tors. eta vs tors. theta energy: -46.665
Dist. restrs. and SS energy: 0.179 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.314 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 432
Temperature: 1.150000
Total energy: -523.780382 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.780382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.821990 (E_RNA)
where:
Base-Base interactions energy: -373.288
where: short stacking energy: -140.218
Base-Backbone interact. energy: -0.221
local terms energy: -150.313023
where:
bonds (distance) C4'-P energy: -29.265
bonds (distance) P-C4' energy: -24.573
flat angles C4'-P-C4' energy: -31.382
flat angles P-C4'-P energy: -19.599
tors. eta vs tors. theta energy: -45.494
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: 7, replica: 5
=====================================
Write number: 432
Temperature: 1.200000
Total energy: -517.631254 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.631254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.755323 (E_RNA)
where:
Base-Base interactions energy: -381.386
where: short stacking energy: -141.653
Base-Backbone interact. energy: -0.156
local terms energy: -136.213381
where:
bonds (distance) C4'-P energy: -29.363
bonds (distance) P-C4' energy: -19.007
flat angles C4'-P-C4' energy: -24.316
flat angles P-C4'-P energy: -22.924
tors. eta vs tors. theta energy: -40.604
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: 8, replica: 1
=====================================
Write number: 432
Temperature: 1.250000
Total energy: -499.801014 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.801014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.157212 (E_RNA)
where:
Base-Base interactions energy: -368.049
where: short stacking energy: -140.536
Base-Backbone interact. energy: -0.089
local terms energy: -132.019217
where:
bonds (distance) C4'-P energy: -21.312
bonds (distance) P-C4' energy: -24.600
flat angles C4'-P-C4' energy: -29.907
flat angles P-C4'-P energy: -12.547
tors. eta vs tors. theta energy: -43.653
Dist. restrs. and SS energy: 0.356 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 432
Temperature: 1.300000
Total energy: -494.617015 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -494.617015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -494.968608 (E_RNA)
where:
Base-Base interactions energy: -367.343
where: short stacking energy: -141.230
Base-Backbone interact. energy: -0.364
local terms energy: -127.463312
where:
bonds (distance) C4'-P energy: -16.696
bonds (distance) P-C4' energy: -23.769
flat angles C4'-P-C4' energy: -31.063
flat angles P-C4'-P energy: -14.347
tors. eta vs tors. theta energy: -41.588
Dist. restrs. and SS energy: 0.352 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.202 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 432
Temperature: 1.350000
Total energy: -456.847464 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -456.847464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -457.376196 (E_RNA)
where:
Base-Base interactions energy: -346.782
where: short stacking energy: -129.155
Base-Backbone interact. energy: -0.341
local terms energy: -110.252895
where:
bonds (distance) C4'-P energy: -20.181
bonds (distance) P-C4' energy: -14.440
flat angles C4'-P-C4' energy: -25.169
flat angles P-C4'-P energy: -15.278
tors. eta vs tors. theta energy: -35.184
Dist. restrs. and SS energy: 0.529 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 433
Temperature: 0.900000
Total energy: -564.734162 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -564.734162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.005526 (E_RNA)
where:
Base-Base interactions energy: -402.458
where: short stacking energy: -164.442
Base-Backbone interact. energy: -0.001
local terms energy: -162.547197
where:
bonds (distance) C4'-P energy: -19.740
bonds (distance) P-C4' energy: -29.740
flat angles C4'-P-C4' energy: -34.211
flat angles P-C4'-P energy: -27.308
tors. eta vs tors. theta energy: -51.549
Dist. restrs. and SS energy: 0.271 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 433
Temperature: 0.950000
Total energy: -558.307408 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.307408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.445069 (E_RNA)
where:
Base-Base interactions energy: -401.874
where: short stacking energy: -162.893
Base-Backbone interact. energy: -0.010
local terms energy: -156.561248
where:
bonds (distance) C4'-P energy: -29.062
bonds (distance) P-C4' energy: -26.678
flat angles C4'-P-C4' energy: -30.673
flat angles P-C4'-P energy: -21.720
tors. eta vs tors. theta energy: -48.428
Dist. restrs. and SS energy: 0.138 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 433
Temperature: 1.000000
Total energy: -543.114648 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.114648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.414593 (E_RNA)
where:
Base-Base interactions energy: -383.939
where: short stacking energy: -147.859
Base-Backbone interact. energy: -0.210
local terms energy: -159.265435
where:
bonds (distance) C4'-P energy: -26.963
bonds (distance) P-C4' energy: -30.949
flat angles C4'-P-C4' energy: -31.347
flat angles P-C4'-P energy: -20.755
tors. eta vs tors. theta energy: -49.251
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: 9
=====================================
Write number: 433
Temperature: 1.050000
Total energy: -537.571354 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.571354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.110921 (E_RNA)
where:
Base-Base interactions energy: -386.465
where: short stacking energy: -154.711
Base-Backbone interact. energy: -0.003
local terms energy: -151.798116
where:
bonds (distance) C4'-P energy: -22.172
bonds (distance) P-C4' energy: -27.963
flat angles C4'-P-C4' energy: -32.038
flat angles P-C4'-P energy: -22.095
tors. eta vs tors. theta energy: -47.530
Dist. restrs. and SS energy: 0.540 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.155 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 433
Temperature: 1.100000
Total energy: -540.697508 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.697508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.852453 (E_RNA)
where:
Base-Base interactions energy: -388.269
where: short stacking energy: -150.907
Base-Backbone interact. energy: -0.084
local terms energy: -152.499787
where:
bonds (distance) C4'-P energy: -24.542
bonds (distance) P-C4' energy: -22.806
flat angles C4'-P-C4' energy: -32.545
flat angles P-C4'-P energy: -26.126
tors. eta vs tors. theta energy: -46.480
Dist. restrs. and SS energy: 0.155 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 433
Temperature: 1.150000
Total energy: -520.179235 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.179235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.601922 (E_RNA)
where:
Base-Base interactions energy: -371.241
where: short stacking energy: -152.965
Base-Backbone interact. energy: -0.000
local terms energy: -149.360475
where:
bonds (distance) C4'-P energy: -22.276
bonds (distance) P-C4' energy: -24.000
flat angles C4'-P-C4' energy: -31.267
flat angles P-C4'-P energy: -25.373
tors. eta vs tors. theta energy: -46.445
Dist. restrs. and SS energy: 0.423 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 433
Temperature: 1.200000
Total energy: -505.098662 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.098662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.409961 (E_RNA)
where:
Base-Base interactions energy: -369.290
where: short stacking energy: -139.551
Base-Backbone interact. energy: -0.001
local terms energy: -136.118722
where:
bonds (distance) C4'-P energy: -18.763
bonds (distance) P-C4' energy: -19.404
flat angles C4'-P-C4' energy: -27.520
flat angles P-C4'-P energy: -25.062
tors. eta vs tors. theta energy: -45.370
Dist. restrs. and SS energy: 0.311 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 433
Temperature: 1.250000
Total energy: -504.141380 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.141380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.678653 (E_RNA)
where:
Base-Base interactions energy: -370.939
where: short stacking energy: -142.342
Base-Backbone interact. energy: -0.308
local terms energy: -134.394590
where:
bonds (distance) C4'-P energy: -20.050
bonds (distance) P-C4' energy: -23.382
flat angles C4'-P-C4' energy: -25.064
flat angles P-C4'-P energy: -21.595
tors. eta vs tors. theta energy: -44.304
Dist. restrs. and SS energy: 0.537 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.963 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 433
Temperature: 1.300000
Total energy: -512.619422 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.619422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.017820 (E_RNA)
where:
Base-Base interactions energy: -372.144
where: short stacking energy: -139.938
Base-Backbone interact. energy: -0.004
local terms energy: -140.870087
where:
bonds (distance) C4'-P energy: -23.825
bonds (distance) P-C4' energy: -15.916
flat angles C4'-P-C4' energy: -30.822
flat angles P-C4'-P energy: -26.558
tors. eta vs tors. theta energy: -43.750
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: 8
=====================================
Write number: 433
Temperature: 1.350000
Total energy: -438.788393 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -438.788393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -440.560040 (E_RNA)
where:
Base-Base interactions energy: -333.366
where: short stacking energy: -120.141
Base-Backbone interact. energy: -0.032
local terms energy: -107.459445
where:
bonds (distance) C4'-P energy: -16.533
bonds (distance) P-C4' energy: -18.106
flat angles C4'-P-C4' energy: -24.435
flat angles P-C4'-P energy: -10.726
tors. eta vs tors. theta energy: -37.660
Dist. restrs. and SS energy: 1.772 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.297 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 434
Temperature: 0.900000
Total energy: -554.559709 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.559709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.702111 (E_RNA)
where:
Base-Base interactions energy: -397.779
where: short stacking energy: -162.542
Base-Backbone interact. energy: -0.166
local terms energy: -156.756731
where:
bonds (distance) C4'-P energy: -23.348
bonds (distance) P-C4' energy: -28.377
flat angles C4'-P-C4' energy: -32.957
flat angles P-C4'-P energy: -23.391
tors. eta vs tors. theta energy: -48.684
Dist. restrs. and SS energy: 0.142 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 434
Temperature: 0.950000
Total energy: -551.412860 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.412860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.586742 (E_RNA)
where:
Base-Base interactions energy: -398.072
where: short stacking energy: -157.550
Base-Backbone interact. energy: -0.019
local terms energy: -153.495917
where:
bonds (distance) C4'-P energy: -26.938
bonds (distance) P-C4' energy: -25.192
flat angles C4'-P-C4' energy: -30.767
flat angles P-C4'-P energy: -22.524
tors. eta vs tors. theta energy: -48.074
Dist. restrs. and SS energy: 0.174 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 434
Temperature: 1.000000
Total energy: -541.289833 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.289833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.575988 (E_RNA)
where:
Base-Base interactions energy: -384.934
where: short stacking energy: -147.495
Base-Backbone interact. energy: -0.190
local terms energy: -156.451729
where:
bonds (distance) C4'-P energy: -23.154
bonds (distance) P-C4' energy: -27.104
flat angles C4'-P-C4' energy: -33.929
flat angles P-C4'-P energy: -24.124
tors. eta vs tors. theta energy: -48.142
Dist. restrs. and SS energy: 0.286 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 434
Temperature: 1.050000
Total energy: -551.818958 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.818958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.050820 (E_RNA)
where:
Base-Base interactions energy: -396.748
where: short stacking energy: -158.281
Base-Backbone interact. energy: 0.088
local terms energy: -155.390850
where:
bonds (distance) C4'-P energy: -24.579
bonds (distance) P-C4' energy: -25.186
flat angles C4'-P-C4' energy: -34.408
flat angles P-C4'-P energy: -24.350
tors. eta vs tors. theta energy: -46.869
Dist. restrs. and SS energy: 0.232 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 434
Temperature: 1.100000
Total energy: -541.653365 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.653365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.033172 (E_RNA)
where:
Base-Base interactions energy: -387.933
where: short stacking energy: -149.251
Base-Backbone interact. energy: -0.019
local terms energy: -154.081533
where:
bonds (distance) C4'-P energy: -28.027
bonds (distance) P-C4' energy: -23.574
flat angles C4'-P-C4' energy: -31.565
flat angles P-C4'-P energy: -24.305
tors. eta vs tors. theta energy: -46.610
Dist. restrs. and SS energy: 0.380 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 434
Temperature: 1.150000
Total energy: -522.669247 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.669247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.901617 (E_RNA)
where:
Base-Base interactions energy: -377.065
where: short stacking energy: -138.539
Base-Backbone interact. energy: 0.238
local terms energy: -146.379838
where:
bonds (distance) C4'-P energy: -26.554
bonds (distance) P-C4' energy: -28.041
flat angles C4'-P-C4' energy: -26.105
flat angles P-C4'-P energy: -16.258
tors. eta vs tors. theta energy: -49.421
Dist. restrs. and SS energy: 0.232 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.305 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 434
Temperature: 1.200000
Total energy: -523.170340 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.170340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.409991 (E_RNA)
where:
Base-Base interactions energy: -376.016
where: short stacking energy: -142.203
Base-Backbone interact. energy: -0.035
local terms energy: -149.798153
where:
bonds (distance) C4'-P energy: -23.147
bonds (distance) P-C4' energy: -26.294
flat angles C4'-P-C4' energy: -29.790
flat angles P-C4'-P energy: -24.632
tors. eta vs tors. theta energy: -45.934
Dist. restrs. and SS energy: 0.240 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.439 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 434
Temperature: 1.250000
Total energy: -515.459225 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.459225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.381636 (E_RNA)
where:
Base-Base interactions energy: -377.033
where: short stacking energy: -154.457
Base-Backbone interact. energy: -0.015
local terms energy: -140.056827
where:
bonds (distance) C4'-P energy: -17.988
bonds (distance) P-C4' energy: -21.867
flat angles C4'-P-C4' energy: -30.363
flat angles P-C4'-P energy: -22.305
tors. eta vs tors. theta energy: -47.535
Dist. restrs. and SS energy: 0.922 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.723 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 434
Temperature: 1.300000
Total energy: -500.712415 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.712415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.820920 (E_RNA)
where:
Base-Base interactions energy: -357.632
where: short stacking energy: -135.119
Base-Backbone interact. energy: -0.055
local terms energy: -143.133872
where:
bonds (distance) C4'-P energy: -26.243
bonds (distance) P-C4' energy: -28.022
flat angles C4'-P-C4' energy: -26.435
flat angles P-C4'-P energy: -22.125
tors. eta vs tors. theta energy: -40.310
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: 10, replica: 8
=====================================
Write number: 434
Temperature: 1.350000
Total energy: -449.444476 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -449.444476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -451.696236 (E_RNA)
where:
Base-Base interactions energy: -329.409
where: short stacking energy: -124.702
Base-Backbone interact. energy: -0.260
local terms energy: -122.171883
where:
bonds (distance) C4'-P energy: -21.130
bonds (distance) P-C4' energy: -22.669
flat angles C4'-P-C4' energy: -30.142
flat angles P-C4'-P energy: -14.108
tors. eta vs tors. theta energy: -34.124
Dist. restrs. and SS energy: 2.252 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.144 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 435
Temperature: 0.900000
Total energy: -554.600803 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.600803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.184838 (E_RNA)
where:
Base-Base interactions energy: -392.304
where: short stacking energy: -159.473
Base-Backbone interact. energy: -0.050
local terms energy: -162.830656
where:
bonds (distance) C4'-P energy: -28.126
bonds (distance) P-C4' energy: -29.068
flat angles C4'-P-C4' energy: -32.284
flat angles P-C4'-P energy: -25.306
tors. eta vs tors. theta energy: -48.047
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: 3
=====================================
Write number: 435
Temperature: 0.950000
Total energy: -550.128537 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.128537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.588236 (E_RNA)
where:
Base-Base interactions energy: -398.639
where: short stacking energy: -161.005
Base-Backbone interact. energy: -0.042
local terms energy: -151.906864
where:
bonds (distance) C4'-P energy: -23.093
bonds (distance) P-C4' energy: -23.714
flat angles C4'-P-C4' energy: -30.494
flat angles P-C4'-P energy: -24.732
tors. eta vs tors. theta energy: -49.874
Dist. restrs. and SS energy: 0.460 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 435
Temperature: 1.000000
Total energy: -547.329396 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.329396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.890690 (E_RNA)
where:
Base-Base interactions energy: -391.035
where: short stacking energy: -149.141
Base-Backbone interact. energy: -0.001
local terms energy: -157.945950
where:
bonds (distance) C4'-P energy: -21.411
bonds (distance) P-C4' energy: -32.722
flat angles C4'-P-C4' energy: -26.917
flat angles P-C4'-P energy: -26.877
tors. eta vs tors. theta energy: -50.019
Dist. restrs. and SS energy: 0.561 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.092 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 435
Temperature: 1.050000
Total energy: -542.647921 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.647921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.717098 (E_RNA)
where:
Base-Base interactions energy: -395.130
where: short stacking energy: -157.826
Base-Backbone interact. energy: -0.307
local terms energy: -147.279700
where:
bonds (distance) C4'-P energy: -22.450
bonds (distance) P-C4' energy: -26.564
flat angles C4'-P-C4' energy: -29.505
flat angles P-C4'-P energy: -21.577
tors. eta vs tors. theta energy: -47.183
Dist. restrs. and SS energy: 0.069 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 435
Temperature: 1.100000
Total energy: -539.038277 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.038277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.064156 (E_RNA)
where:
Base-Base interactions energy: -384.875
where: short stacking energy: -150.282
Base-Backbone interact. energy: -0.075
local terms energy: -154.113370
where:
bonds (distance) C4'-P energy: -26.728
bonds (distance) P-C4' energy: -29.374
flat angles C4'-P-C4' energy: -28.694
flat angles P-C4'-P energy: -22.365
tors. eta vs tors. theta energy: -46.953
Dist. restrs. and SS energy: 0.026 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 435
Temperature: 1.150000
Total energy: -524.814674 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.814674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.014095 (E_RNA)
where:
Base-Base interactions energy: -380.284
where: short stacking energy: -145.290
Base-Backbone interact. energy: 0.000
local terms energy: -144.730904
where:
bonds (distance) C4'-P energy: -23.970
bonds (distance) P-C4' energy: -26.954
flat angles C4'-P-C4' energy: -28.829
flat angles P-C4'-P energy: -21.286
tors. eta vs tors. theta energy: -43.692
Dist. restrs. and SS energy: 0.199 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 435
Temperature: 1.200000
Total energy: -508.332747 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.332747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.820885 (E_RNA)
where:
Base-Base interactions energy: -357.716
where: short stacking energy: -131.577
Base-Backbone interact. energy: -0.014
local terms energy: -151.352401
where:
bonds (distance) C4'-P energy: -30.596
bonds (distance) P-C4' energy: -31.172
flat angles C4'-P-C4' energy: -27.845
flat angles P-C4'-P energy: -18.405
tors. eta vs tors. theta energy: -43.334
Dist. restrs. and SS energy: 0.488 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.262 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 435
Temperature: 1.250000
Total energy: -512.503396 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.503396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.679685 (E_RNA)
where:
Base-Base interactions energy: -371.836
where: short stacking energy: -134.591
Base-Backbone interact. energy: 7.687
local terms energy: -148.530539
where:
bonds (distance) C4'-P energy: -28.339
bonds (distance) P-C4' energy: -20.192
flat angles C4'-P-C4' energy: -32.615
flat angles P-C4'-P energy: -22.708
tors. eta vs tors. theta energy: -44.677
Dist. restrs. and SS energy: 0.176 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 435
Temperature: 1.300000
Total energy: -493.656866 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -493.656866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -494.070402 (E_RNA)
where:
Base-Base interactions energy: -356.525
where: short stacking energy: -134.045
Base-Backbone interact. energy: -0.001
local terms energy: -137.544530
where:
bonds (distance) C4'-P energy: -20.430
bonds (distance) P-C4' energy: -29.695
flat angles C4'-P-C4' energy: -23.179
flat angles P-C4'-P energy: -21.032
tors. eta vs tors. theta energy: -43.209
Dist. restrs. and SS energy: 0.414 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 435
Temperature: 1.350000
Total energy: -439.189006 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -439.189006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -442.738026 (E_RNA)
where:
Base-Base interactions energy: -332.909
where: short stacking energy: -113.515
Base-Backbone interact. energy: 2.499
local terms energy: -112.328391
where:
bonds (distance) C4'-P energy: -15.078
bonds (distance) P-C4' energy: -21.047
flat angles C4'-P-C4' energy: -26.195
flat angles P-C4'-P energy: -17.192
tors. eta vs tors. theta energy: -32.817
Dist. restrs. and SS energy: 3.549 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 436
Temperature: 0.900000
Total energy: -558.585672 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.585672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.709844 (E_RNA)
where:
Base-Base interactions energy: -394.476
where: short stacking energy: -151.999
Base-Backbone interact. energy: -0.004
local terms energy: -164.230296
where:
bonds (distance) C4'-P energy: -29.511
bonds (distance) P-C4' energy: -29.836
flat angles C4'-P-C4' energy: -34.059
flat angles P-C4'-P energy: -25.005
tors. eta vs tors. theta energy: -45.819
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: 10
=====================================
Write number: 436
Temperature: 0.950000
Total energy: -552.688559 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.688559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.995994 (E_RNA)
where:
Base-Base interactions energy: -389.827
where: short stacking energy: -151.156
Base-Backbone interact. energy: -0.172
local terms energy: -162.997503
where:
bonds (distance) C4'-P energy: -27.689
bonds (distance) P-C4' energy: -33.014
flat angles C4'-P-C4' energy: -32.053
flat angles P-C4'-P energy: -24.283
tors. eta vs tors. theta energy: -45.958
Dist. restrs. and SS energy: 0.307 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 436
Temperature: 1.000000
Total energy: -545.430036 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.430036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.221331 (E_RNA)
where:
Base-Base interactions energy: -389.951
where: short stacking energy: -152.983
Base-Backbone interact. energy: -0.240
local terms energy: -156.030872
where:
bonds (distance) C4'-P energy: -28.678
bonds (distance) P-C4' energy: -30.317
flat angles C4'-P-C4' energy: -32.485
flat angles P-C4'-P energy: -18.298
tors. eta vs tors. theta energy: -46.254
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: 436
Temperature: 1.050000
Total energy: -534.797779 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.797779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.060064 (E_RNA)
where:
Base-Base interactions energy: -375.524
where: short stacking energy: -140.140
Base-Backbone interact. energy: -0.083
local terms energy: -159.453140
where:
bonds (distance) C4'-P energy: -33.820
bonds (distance) P-C4' energy: -29.631
flat angles C4'-P-C4' energy: -29.544
flat angles P-C4'-P energy: -21.493
tors. eta vs tors. theta energy: -44.965
Dist. restrs. and SS energy: 0.262 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 436
Temperature: 1.100000
Total energy: -532.237743 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.237743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.550605 (E_RNA)
where:
Base-Base interactions energy: -376.455
where: short stacking energy: -145.834
Base-Backbone interact. energy: 0.270
local terms energy: -156.366182
where:
bonds (distance) C4'-P energy: -25.062
bonds (distance) P-C4' energy: -26.838
flat angles C4'-P-C4' energy: -34.295
flat angles P-C4'-P energy: -22.052
tors. eta vs tors. theta energy: -48.119
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: 2
=====================================
Write number: 436
Temperature: 1.150000
Total energy: -517.305500 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.305500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.529564 (E_RNA)
where:
Base-Base interactions energy: -370.018
where: short stacking energy: -144.299
Base-Backbone interact. energy: 4.607
local terms energy: -152.118264
where:
bonds (distance) C4'-P energy: -24.509
bonds (distance) P-C4' energy: -25.801
flat angles C4'-P-C4' energy: -32.452
flat angles P-C4'-P energy: -21.028
tors. eta vs tors. theta energy: -48.328
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: 7, replica: 6
=====================================
Write number: 436
Temperature: 1.200000
Total energy: -524.110433 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.110433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.627599 (E_RNA)
where:
Base-Base interactions energy: -372.932
where: short stacking energy: -146.057
Base-Backbone interact. energy: -0.001
local terms energy: -151.694022
where:
bonds (distance) C4'-P energy: -25.574
bonds (distance) P-C4' energy: -26.007
flat angles C4'-P-C4' energy: -29.948
flat angles P-C4'-P energy: -23.747
tors. eta vs tors. theta energy: -46.418
Dist. restrs. and SS energy: 0.517 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 436
Temperature: 1.250000
Total energy: -490.563851 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -490.563851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -490.888981 (E_RNA)
where:
Base-Base interactions energy: -347.999
where: short stacking energy: -128.503
Base-Backbone interact. energy: -0.012
local terms energy: -144.677391
where:
bonds (distance) C4'-P energy: -26.676
bonds (distance) P-C4' energy: -21.996
flat angles C4'-P-C4' energy: -31.710
flat angles P-C4'-P energy: -21.581
tors. eta vs tors. theta energy: -42.714
Dist. restrs. and SS energy: 0.325 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.799 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 436
Temperature: 1.300000
Total energy: -492.167947 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -492.167947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -492.363701 (E_RNA)
where:
Base-Base interactions energy: -363.305
where: short stacking energy: -143.076
Base-Backbone interact. energy: -0.046
local terms energy: -129.013004
where:
bonds (distance) C4'-P energy: -14.871
bonds (distance) P-C4' energy: -26.084
flat angles C4'-P-C4' energy: -27.720
flat angles P-C4'-P energy: -16.211
tors. eta vs tors. theta energy: -44.127
Dist. restrs. and SS energy: 0.196 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 436
Temperature: 1.350000
Total energy: -450.169245 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -450.169245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -450.851209 (E_RNA)
where:
Base-Base interactions energy: -330.986
where: short stacking energy: -118.125
Base-Backbone interact. energy: -0.100
local terms energy: -119.765035
where:
bonds (distance) C4'-P energy: -16.724
bonds (distance) P-C4' energy: -24.357
flat angles C4'-P-C4' energy: -27.744
flat angles P-C4'-P energy: -16.841
tors. eta vs tors. theta energy: -34.099
Dist. restrs. and SS energy: 0.682 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 437
Temperature: 0.900000
Total energy: -562.682901 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.682901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.701144 (E_RNA)
where:
Base-Base interactions energy: -397.994
where: short stacking energy: -157.904
Base-Backbone interact. energy: -0.051
local terms energy: -164.656168
where:
bonds (distance) C4'-P energy: -31.287
bonds (distance) P-C4' energy: -29.525
flat angles C4'-P-C4' energy: -31.057
flat angles P-C4'-P energy: -22.612
tors. eta vs tors. theta energy: -50.176
Dist. restrs. and SS energy: 0.018 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 437
Temperature: 0.950000
Total energy: -550.712863 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.712863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.906473 (E_RNA)
where:
Base-Base interactions energy: -388.978
where: short stacking energy: -150.983
Base-Backbone interact. energy: -0.045
local terms energy: -161.882625
where:
bonds (distance) C4'-P energy: -25.048
bonds (distance) P-C4' energy: -32.335
flat angles C4'-P-C4' energy: -30.176
flat angles P-C4'-P energy: -25.915
tors. eta vs tors. theta energy: -48.408
Dist. restrs. and SS energy: 0.194 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 437
Temperature: 1.000000
Total energy: -540.172395 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.172395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.366273 (E_RNA)
where:
Base-Base interactions energy: -383.780
where: short stacking energy: -151.966
Base-Backbone interact. energy: -0.001
local terms energy: -156.791356
where:
bonds (distance) C4'-P energy: -24.743
bonds (distance) P-C4' energy: -29.217
flat angles C4'-P-C4' energy: -31.793
flat angles P-C4'-P energy: -23.274
tors. eta vs tors. theta energy: -47.763
Dist. restrs. and SS energy: 0.194 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.206 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 437
Temperature: 1.050000
Total energy: -536.994041 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.994041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.157148 (E_RNA)
where:
Base-Base interactions energy: -392.308
where: short stacking energy: -154.976
Base-Backbone interact. energy: -0.579
local terms energy: -144.270351
where:
bonds (distance) C4'-P energy: -25.324
bonds (distance) P-C4' energy: -26.174
flat angles C4'-P-C4' energy: -22.141
flat angles P-C4'-P energy: -24.035
tors. eta vs tors. theta energy: -46.595
Dist. restrs. and SS energy: 0.163 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 437
Temperature: 1.100000
Total energy: -521.507747 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.507747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.997234 (E_RNA)
where:
Base-Base interactions energy: -365.277
where: short stacking energy: -137.300
Base-Backbone interact. energy: -0.697
local terms energy: -156.022431
where:
bonds (distance) C4'-P energy: -28.267
bonds (distance) P-C4' energy: -30.992
flat angles C4'-P-C4' energy: -31.743
flat angles P-C4'-P energy: -21.095
tors. eta vs tors. theta energy: -43.925
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: 6
=====================================
Write number: 437
Temperature: 1.150000
Total energy: -534.227126 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.227126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.545114 (E_RNA)
where:
Base-Base interactions energy: -378.845
where: short stacking energy: -153.870
Base-Backbone interact. energy: -0.128
local terms energy: -155.572125
where:
bonds (distance) C4'-P energy: -26.868
bonds (distance) P-C4' energy: -30.674
flat angles C4'-P-C4' energy: -30.149
flat angles P-C4'-P energy: -19.056
tors. eta vs tors. theta energy: -48.826
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: 7, replica: 2
=====================================
Write number: 437
Temperature: 1.200000
Total energy: -510.246104 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.246104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.528334 (E_RNA)
where:
Base-Base interactions energy: -374.225
where: short stacking energy: -147.558
Base-Backbone interact. energy: -0.108
local terms energy: -136.195748
where:
bonds (distance) C4'-P energy: -20.837
bonds (distance) P-C4' energy: -22.444
flat angles C4'-P-C4' energy: -30.763
flat angles P-C4'-P energy: -18.589
tors. eta vs tors. theta energy: -43.563
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: 7
=====================================
Write number: 437
Temperature: 1.250000
Total energy: -489.654837 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -489.654837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -490.020454 (E_RNA)
where:
Base-Base interactions energy: -346.686
where: short stacking energy: -127.143
Base-Backbone interact. energy: 0.601
local terms energy: -143.936058
where:
bonds (distance) C4'-P energy: -26.843
bonds (distance) P-C4' energy: -30.812
flat angles C4'-P-C4' energy: -27.601
flat angles P-C4'-P energy: -21.646
tors. eta vs tors. theta energy: -37.034
Dist. restrs. and SS energy: 0.366 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 437
Temperature: 1.300000
Total energy: -483.035792 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -483.035792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -483.553497 (E_RNA)
where:
Base-Base interactions energy: -355.556
where: short stacking energy: -135.109
Base-Backbone interact. energy: -0.101
local terms energy: -129.229823
where:
bonds (distance) C4'-P energy: -28.342
bonds (distance) P-C4' energy: -16.833
flat angles C4'-P-C4' energy: -23.630
flat angles P-C4'-P energy: -19.528
tors. eta vs tors. theta energy: -40.896
Dist. restrs. and SS energy: 0.518 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.333 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 437
Temperature: 1.350000
Total energy: -448.673570 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -448.673570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -449.206607 (E_RNA)
where:
Base-Base interactions energy: -339.188
where: short stacking energy: -121.320
Base-Backbone interact. energy: -0.059
local terms energy: -109.959435
where:
bonds (distance) C4'-P energy: -14.773
bonds (distance) P-C4' energy: -21.712
flat angles C4'-P-C4' energy: -27.912
flat angles P-C4'-P energy: -10.714
tors. eta vs tors. theta energy: -34.849
Dist. restrs. and SS energy: 0.533 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 438
Temperature: 0.900000
Total energy: -562.854658 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.854658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.909077 (E_RNA)
where:
Base-Base interactions energy: -399.798
where: short stacking energy: -158.725
Base-Backbone interact. energy: -0.324
local terms energy: -162.786925
where:
bonds (distance) C4'-P energy: -29.447
bonds (distance) P-C4' energy: -26.222
flat angles C4'-P-C4' energy: -34.798
flat angles P-C4'-P energy: -22.539
tors. eta vs tors. theta energy: -49.780
Dist. restrs. and SS energy: 0.054 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 438
Temperature: 0.950000
Total energy: -564.116646 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -564.116646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -564.399382 (E_RNA)
where:
Base-Base interactions energy: -406.390
where: short stacking energy: -166.307
Base-Backbone interact. energy: -0.001
local terms energy: -158.009042
where:
bonds (distance) C4'-P energy: -26.519
bonds (distance) P-C4' energy: -29.553
flat angles C4'-P-C4' energy: -27.899
flat angles P-C4'-P energy: -25.014
tors. eta vs tors. theta energy: -49.024
Dist. restrs. and SS energy: 0.283 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 438
Temperature: 1.000000
Total energy: -534.538932 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.538932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.945310 (E_RNA)
where:
Base-Base interactions energy: -380.380
where: short stacking energy: -145.041
Base-Backbone interact. energy: -0.014
local terms energy: -154.551032
where:
bonds (distance) C4'-P energy: -29.869
bonds (distance) P-C4' energy: -27.956
flat angles C4'-P-C4' energy: -27.062
flat angles P-C4'-P energy: -22.645
tors. eta vs tors. theta energy: -47.020
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: 438
Temperature: 1.050000
Total energy: -539.742994 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.742994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.840719 (E_RNA)
where:
Base-Base interactions energy: -394.894
where: short stacking energy: -153.488
Base-Backbone interact. energy: -0.030
local terms energy: -144.917192
where:
bonds (distance) C4'-P energy: -24.807
bonds (distance) P-C4' energy: -25.850
flat angles C4'-P-C4' energy: -25.849
flat angles P-C4'-P energy: -22.655
tors. eta vs tors. theta energy: -45.756
Dist. restrs. and SS energy: 0.098 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 438
Temperature: 1.100000
Total energy: -535.950273 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.950273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.312350 (E_RNA)
where:
Base-Base interactions energy: -385.375
where: short stacking energy: -149.239
Base-Backbone interact. energy: 0.841
local terms energy: -152.940870
where:
bonds (distance) C4'-P energy: -18.457
bonds (distance) P-C4' energy: -30.298
flat angles C4'-P-C4' energy: -30.350
flat angles P-C4'-P energy: -21.999
tors. eta vs tors. theta energy: -51.837
Dist. restrs. and SS energy: 0.362 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.162 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 438
Temperature: 1.150000
Total energy: -521.253520 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.253520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.720913 (E_RNA)
where:
Base-Base interactions energy: -380.064
where: short stacking energy: -149.899
Base-Backbone interact. energy: -0.049
local terms energy: -141.647745
where:
bonds (distance) C4'-P energy: -24.835
bonds (distance) P-C4' energy: -20.843
flat angles C4'-P-C4' energy: -29.037
flat angles P-C4'-P energy: -17.954
tors. eta vs tors. theta energy: -48.978
Dist. restrs. and SS energy: 0.467 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.040 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 438
Temperature: 1.200000
Total energy: -519.990486 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.990486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.269577 (E_RNA)
where:
Base-Base interactions energy: -378.265
where: short stacking energy: -146.528
Base-Backbone interact. energy: -0.005
local terms energy: -141.999023
where:
bonds (distance) C4'-P energy: -27.490
bonds (distance) P-C4' energy: -15.026
flat angles C4'-P-C4' energy: -29.922
flat angles P-C4'-P energy: -23.351
tors. eta vs tors. theta energy: -46.210
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: 2
=====================================
Write number: 438
Temperature: 1.250000
Total energy: -503.633754 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.633754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.031794 (E_RNA)
where:
Base-Base interactions energy: -359.857
where: short stacking energy: -139.903
Base-Backbone interact. energy: -0.006
local terms energy: -144.169635
where:
bonds (distance) C4'-P energy: -25.830
bonds (distance) P-C4' energy: -26.209
flat angles C4'-P-C4' energy: -28.163
flat angles P-C4'-P energy: -20.730
tors. eta vs tors. theta energy: -43.237
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: 1
=====================================
Write number: 438
Temperature: 1.300000
Total energy: -490.887389 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -490.887389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -491.680274 (E_RNA)
where:
Base-Base interactions energy: -353.581
where: short stacking energy: -138.990
Base-Backbone interact. energy: -0.001
local terms energy: -139.766787
where:
bonds (distance) C4'-P energy: -21.788
bonds (distance) P-C4' energy: -25.998
flat angles C4'-P-C4' energy: -22.564
flat angles P-C4'-P energy: -21.940
tors. eta vs tors. theta energy: -47.476
Dist. restrs. and SS energy: 0.793 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.669 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 438
Temperature: 1.350000
Total energy: -454.578461 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -454.578461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -455.719273 (E_RNA)
where:
Base-Base interactions energy: -338.996
where: short stacking energy: -124.282
Base-Backbone interact. energy: 0.069
local terms energy: -116.792381
where:
bonds (distance) C4'-P energy: -26.511
bonds (distance) P-C4' energy: -21.334
flat angles C4'-P-C4' energy: -21.372
flat angles P-C4'-P energy: -8.265
tors. eta vs tors. theta energy: -39.311
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: 3
=====================================
Write number: 439
Temperature: 0.900000
Total energy: -566.806092 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -566.806092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -567.153571 (E_RNA)
where:
Base-Base interactions energy: -400.705
where: short stacking energy: -160.911
Base-Backbone interact. energy: -0.030
local terms energy: -166.418174
where:
bonds (distance) C4'-P energy: -25.171
bonds (distance) P-C4' energy: -30.845
flat angles C4'-P-C4' energy: -33.236
flat angles P-C4'-P energy: -26.402
tors. eta vs tors. theta energy: -50.764
Dist. restrs. and SS energy: 0.347 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 439
Temperature: 0.950000
Total energy: -554.985730 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.985730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.430645 (E_RNA)
where:
Base-Base interactions energy: -398.443
where: short stacking energy: -161.295
Base-Backbone interact. energy: -0.633
local terms energy: -156.354598
where:
bonds (distance) C4'-P energy: -28.169
bonds (distance) P-C4' energy: -25.018
flat angles C4'-P-C4' energy: -34.144
flat angles P-C4'-P energy: -23.284
tors. eta vs tors. theta energy: -45.740
Dist. restrs. and SS energy: 0.445 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 439
Temperature: 1.000000
Total energy: -552.597249 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.597249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.025001 (E_RNA)
where:
Base-Base interactions energy: -391.880
where: short stacking energy: -149.589
Base-Backbone interact. energy: -0.289
local terms energy: -160.856422
where:
bonds (distance) C4'-P energy: -28.321
bonds (distance) P-C4' energy: -35.103
flat angles C4'-P-C4' energy: -28.507
flat angles P-C4'-P energy: -19.927
tors. eta vs tors. theta energy: -48.998
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: 9
=====================================
Write number: 439
Temperature: 1.050000
Total energy: -531.512792 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.512792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.607079 (E_RNA)
where:
Base-Base interactions energy: -383.459
where: short stacking energy: -147.703
Base-Backbone interact. energy: -0.184
local terms energy: -148.586405
where:
bonds (distance) C4'-P energy: -19.487
bonds (distance) P-C4' energy: -26.214
flat angles C4'-P-C4' energy: -31.522
flat angles P-C4'-P energy: -25.329
tors. eta vs tors. theta energy: -46.035
Dist. restrs. and SS energy: 0.094 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.623 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 439
Temperature: 1.100000
Total energy: -532.942974 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.942974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.548592 (E_RNA)
where:
Base-Base interactions energy: -385.514
where: short stacking energy: -156.574
Base-Backbone interact. energy: -0.002
local terms energy: -148.230736
where:
bonds (distance) C4'-P energy: -26.549
bonds (distance) P-C4' energy: -22.581
flat angles C4'-P-C4' energy: -26.697
flat angles P-C4'-P energy: -23.133
tors. eta vs tors. theta energy: -49.271
Dist. restrs. and SS energy: 0.606 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.198 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 439
Temperature: 1.150000
Total energy: -528.771649 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.771649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.234769 (E_RNA)
where:
Base-Base interactions energy: -377.797
where: short stacking energy: -144.937
Base-Backbone interact. energy: 0.692
local terms energy: -152.129155
where:
bonds (distance) C4'-P energy: -29.439
bonds (distance) P-C4' energy: -28.843
flat angles C4'-P-C4' energy: -31.929
flat angles P-C4'-P energy: -19.578
tors. eta vs tors. theta energy: -42.340
Dist. restrs. and SS energy: 0.463 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 439
Temperature: 1.200000
Total energy: -531.516747 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.516747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.599195 (E_RNA)
where:
Base-Base interactions energy: -381.619
where: short stacking energy: -149.775
Base-Backbone interact. energy: -0.048
local terms energy: -149.932521
where:
bonds (distance) C4'-P energy: -21.157
bonds (distance) P-C4' energy: -27.440
flat angles C4'-P-C4' energy: -31.386
flat angles P-C4'-P energy: -23.706
tors. eta vs tors. theta energy: -46.243
Dist. restrs. and SS energy: 0.082 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 439
Temperature: 1.250000
Total energy: -508.152641 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.152641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.288448 (E_RNA)
where:
Base-Base interactions energy: -379.274
where: short stacking energy: -147.833
Base-Backbone interact. energy: -0.046
local terms energy: -128.968404
where:
bonds (distance) C4'-P energy: -20.152
bonds (distance) P-C4' energy: -15.937
flat angles C4'-P-C4' energy: -27.546
flat angles P-C4'-P energy: -18.549
tors. eta vs tors. theta energy: -46.784
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: 1
=====================================
Write number: 439
Temperature: 1.300000
Total energy: -489.184625 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -489.184625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -490.074010 (E_RNA)
where:
Base-Base interactions energy: -350.462
where: short stacking energy: -135.145
Base-Backbone interact. energy: -0.004
local terms energy: -140.339007
where:
bonds (distance) C4'-P energy: -23.233
bonds (distance) P-C4' energy: -25.306
flat angles C4'-P-C4' energy: -23.907
flat angles P-C4'-P energy: -21.819
tors. eta vs tors. theta energy: -46.075
Dist. restrs. and SS energy: 0.889 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.731 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 439
Temperature: 1.350000
Total energy: -469.898352 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -469.898352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -470.585412 (E_RNA)
where:
Base-Base interactions energy: -344.514
where: short stacking energy: -129.808
Base-Backbone interact. energy: -0.267
local terms energy: -126.104672
where:
bonds (distance) C4'-P energy: -23.303
bonds (distance) P-C4' energy: -25.688
flat angles C4'-P-C4' energy: -23.870
flat angles P-C4'-P energy: -16.912
tors. eta vs tors. theta energy: -36.332
Dist. restrs. and SS energy: 0.687 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.300 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 440
Temperature: 0.900000
Total energy: -565.455963 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.455963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.748765 (E_RNA)
where:
Base-Base interactions energy: -396.445
where: short stacking energy: -158.541
Base-Backbone interact. energy: -0.008
local terms energy: -169.295420
where:
bonds (distance) C4'-P energy: -32.680
bonds (distance) P-C4' energy: -30.034
flat angles C4'-P-C4' energy: -31.328
flat angles P-C4'-P energy: -29.174
tors. eta vs tors. theta energy: -46.079
Dist. restrs. and SS energy: 0.293 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 440
Temperature: 0.950000
Total energy: -542.937469 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.937469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.040838 (E_RNA)
where:
Base-Base interactions energy: -386.290
where: short stacking energy: -153.453
Base-Backbone interact. energy: -0.010
local terms energy: -156.740796
where:
bonds (distance) C4'-P energy: -28.238
bonds (distance) P-C4' energy: -31.639
flat angles C4'-P-C4' energy: -29.799
flat angles P-C4'-P energy: -20.877
tors. eta vs tors. theta energy: -46.188
Dist. restrs. and SS energy: 0.103 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 440
Temperature: 1.000000
Total energy: -547.248628 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.248628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.389487 (E_RNA)
where:
Base-Base interactions energy: -391.100
where: short stacking energy: -152.992
Base-Backbone interact. energy: -0.002
local terms energy: -157.576132
where:
bonds (distance) C4'-P energy: -25.844
bonds (distance) P-C4' energy: -32.140
flat angles C4'-P-C4' energy: -27.219
flat angles P-C4'-P energy: -24.895
tors. eta vs tors. theta energy: -47.478
Dist. restrs. and SS energy: 0.141 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.289 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 440
Temperature: 1.050000
Total energy: -535.701698 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.701698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.878334 (E_RNA)
where:
Base-Base interactions energy: -385.256
where: short stacking energy: -144.494
Base-Backbone interact. energy: -0.216
local terms energy: -150.410875
where:
bonds (distance) C4'-P energy: -19.345
bonds (distance) P-C4' energy: -28.048
flat angles C4'-P-C4' energy: -31.832
flat angles P-C4'-P energy: -24.248
tors. eta vs tors. theta energy: -46.937
Dist. restrs. and SS energy: 0.177 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.005 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 440
Temperature: 1.100000
Total energy: -542.348107 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.348107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.602498 (E_RNA)
where:
Base-Base interactions energy: -385.625
where: short stacking energy: -154.767
Base-Backbone interact. energy: -0.022
local terms energy: -156.955418
where:
bonds (distance) C4'-P energy: -25.710
bonds (distance) P-C4' energy: -22.808
flat angles C4'-P-C4' energy: -33.093
flat angles P-C4'-P energy: -27.615
tors. eta vs tors. theta energy: -47.729
Dist. restrs. and SS energy: 0.254 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 440
Temperature: 1.150000
Total energy: -523.358479 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.358479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.828577 (E_RNA)
where:
Base-Base interactions energy: -374.164
where: short stacking energy: -146.986
Base-Backbone interact. energy: -0.084
local terms energy: -149.580727
where:
bonds (distance) C4'-P energy: -27.706
bonds (distance) P-C4' energy: -21.150
flat angles C4'-P-C4' energy: -34.644
flat angles P-C4'-P energy: -20.562
tors. eta vs tors. theta energy: -45.519
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: 7, replica: 7
=====================================
Write number: 440
Temperature: 1.200000
Total energy: -509.379044 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.379044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.662141 (E_RNA)
where:
Base-Base interactions energy: -370.738
where: short stacking energy: -137.722
Base-Backbone interact. energy: -0.306
local terms energy: -139.638107
where:
bonds (distance) C4'-P energy: -26.333
bonds (distance) P-C4' energy: -24.773
flat angles C4'-P-C4' energy: -28.963
flat angles P-C4'-P energy: -18.441
tors. eta vs tors. theta energy: -41.128
Dist. restrs. and SS energy: 0.283 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.019 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 440
Temperature: 1.250000
Total energy: -507.788389 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.788389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.171356 (E_RNA)
where:
Base-Base interactions energy: -369.563
where: short stacking energy: -143.513
Base-Backbone interact. energy: -0.213
local terms energy: -138.395628
where:
bonds (distance) C4'-P energy: -29.423
bonds (distance) P-C4' energy: -22.657
flat angles C4'-P-C4' energy: -26.122
flat angles P-C4'-P energy: -15.190
tors. eta vs tors. theta energy: -45.003
Dist. restrs. and SS energy: 0.383 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 440
Temperature: 1.300000
Total energy: -458.091763 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -458.091763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -458.738192 (E_RNA)
where:
Base-Base interactions energy: -335.157
where: short stacking energy: -117.672
Base-Backbone interact. energy: -0.147
local terms energy: -123.434748
where:
bonds (distance) C4'-P energy: -20.389
bonds (distance) P-C4' energy: -31.822
flat angles C4'-P-C4' energy: -26.139
flat angles P-C4'-P energy: -16.163
tors. eta vs tors. theta energy: -28.923
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: 10, replica: 1
=====================================
Write number: 440
Temperature: 1.350000
Total energy: -505.331675 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.331675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.820910 (E_RNA)
where:
Base-Base interactions energy: -360.830
where: short stacking energy: -139.372
Base-Backbone interact. energy: -0.175
local terms energy: -144.816165
where:
bonds (distance) C4'-P energy: -24.546
bonds (distance) P-C4' energy: -25.439
flat angles C4'-P-C4' energy: -31.888
flat angles P-C4'-P energy: -20.810
tors. eta vs tors. theta energy: -42.133
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: 3
=====================================
Write number: 441
Temperature: 0.900000
Total energy: -562.860921 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.860921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.123419 (E_RNA)
where:
Base-Base interactions energy: -397.110
where: short stacking energy: -158.853
Base-Backbone interact. energy: -0.075
local terms energy: -165.938441
where:
bonds (distance) C4'-P energy: -26.490
bonds (distance) P-C4' energy: -31.121
flat angles C4'-P-C4' energy: -32.921
flat angles P-C4'-P energy: -25.328
tors. eta vs tors. theta energy: -50.078
Dist. restrs. and SS energy: 0.262 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 441
Temperature: 0.950000
Total energy: -554.646360 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.646360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.959967 (E_RNA)
where:
Base-Base interactions energy: -406.503
where: short stacking energy: -163.157
Base-Backbone interact. energy: -0.289
local terms energy: -148.168191
where:
bonds (distance) C4'-P energy: -23.834
bonds (distance) P-C4' energy: -22.814
flat angles C4'-P-C4' energy: -30.049
flat angles P-C4'-P energy: -22.518
tors. eta vs tors. theta energy: -48.954
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: 5
=====================================
Write number: 441
Temperature: 1.000000
Total energy: -547.234039 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.234039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.379453 (E_RNA)
where:
Base-Base interactions energy: -390.159
where: short stacking energy: -151.108
Base-Backbone interact. energy: -0.027
local terms energy: -157.193432
where:
bonds (distance) C4'-P energy: -28.785
bonds (distance) P-C4' energy: -27.319
flat angles C4'-P-C4' energy: -32.945
flat angles P-C4'-P energy: -19.775
tors. eta vs tors. theta energy: -48.369
Dist. restrs. and SS energy: 0.145 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 441
Temperature: 1.050000
Total energy: -547.772792 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.772792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.000659 (E_RNA)
where:
Base-Base interactions energy: -390.854
where: short stacking energy: -154.332
Base-Backbone interact. energy: -0.076
local terms energy: -157.070666
where:
bonds (distance) C4'-P energy: -25.607
bonds (distance) P-C4' energy: -32.278
flat angles C4'-P-C4' energy: -31.022
flat angles P-C4'-P energy: -21.148
tors. eta vs tors. theta energy: -47.017
Dist. restrs. and SS energy: 0.228 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 441
Temperature: 1.100000
Total energy: -540.785200 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.785200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.947342 (E_RNA)
where:
Base-Base interactions energy: -384.331
where: short stacking energy: -153.230
Base-Backbone interact. energy: -0.673
local terms energy: -155.943116
where:
bonds (distance) C4'-P energy: -28.106
bonds (distance) P-C4' energy: -28.770
flat angles C4'-P-C4' energy: -30.981
flat angles P-C4'-P energy: -18.695
tors. eta vs tors. theta energy: -49.391
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: 6, replica: 7
=====================================
Write number: 441
Temperature: 1.150000
Total energy: -527.093041 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.093041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.464906 (E_RNA)
where:
Base-Base interactions energy: -378.900
where: short stacking energy: -148.195
Base-Backbone interact. energy: -0.004
local terms energy: -150.369668
where:
bonds (distance) C4'-P energy: -24.010
bonds (distance) P-C4' energy: -32.851
flat angles C4'-P-C4' energy: -26.320
flat angles P-C4'-P energy: -20.113
tors. eta vs tors. theta energy: -47.076
Dist. restrs. and SS energy: 0.372 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.808 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 441
Temperature: 1.200000
Total energy: -516.436946 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.436946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.810588 (E_RNA)
where:
Base-Base interactions energy: -375.100
where: short stacking energy: -144.361
Base-Backbone interact. energy: -0.002
local terms energy: -142.675783
where:
bonds (distance) C4'-P energy: -21.428
bonds (distance) P-C4' energy: -25.295
flat angles C4'-P-C4' energy: -26.943
flat angles P-C4'-P energy: -23.760
tors. eta vs tors. theta energy: -45.249
Dist. restrs. and SS energy: 0.374 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.967 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 441
Temperature: 1.250000
Total energy: -516.424261 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.424261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.636939 (E_RNA)
where:
Base-Base interactions energy: -378.428
where: short stacking energy: -143.477
Base-Backbone interact. energy: -0.001
local terms energy: -138.208655
where:
bonds (distance) C4'-P energy: -21.313
bonds (distance) P-C4' energy: -22.792
flat angles C4'-P-C4' energy: -28.158
flat angles P-C4'-P energy: -19.339
tors. eta vs tors. theta energy: -46.606
Dist. restrs. and SS energy: 0.213 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 441
Temperature: 1.300000
Total energy: -450.718852 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -450.718852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -451.295954 (E_RNA)
where:
Base-Base interactions energy: -331.481
where: short stacking energy: -117.141
Base-Backbone interact. energy: 0.374
local terms energy: -121.291177
where:
bonds (distance) C4'-P energy: -21.140
bonds (distance) P-C4' energy: -26.092
flat angles C4'-P-C4' energy: -23.737
flat angles P-C4'-P energy: -12.535
tors. eta vs tors. theta energy: -37.788
Dist. restrs. and SS energy: 0.577 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.103 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 441
Temperature: 1.350000
Total energy: -485.200420 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -485.200420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -485.595129 (E_RNA)
where:
Base-Base interactions energy: -366.849
where: short stacking energy: -143.818
Base-Backbone interact. energy: -0.168
local terms energy: -122.807562
where:
bonds (distance) C4'-P energy: -21.142
bonds (distance) P-C4' energy: -14.887
flat angles C4'-P-C4' energy: -25.078
flat angles P-C4'-P energy: -16.056
tors. eta vs tors. theta energy: -45.645
Dist. restrs. and SS energy: 0.395 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 4.229 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 442
Temperature: 0.900000
Total energy: -563.658444 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.658444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.950762 (E_RNA)
where:
Base-Base interactions energy: -401.951
where: short stacking energy: -159.747
Base-Backbone interact. energy: -0.617
local terms energy: -161.382715
where:
bonds (distance) C4'-P energy: -28.337
bonds (distance) P-C4' energy: -26.137
flat angles C4'-P-C4' energy: -32.267
flat angles P-C4'-P energy: -26.279
tors. eta vs tors. theta energy: -48.362
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: 3
=====================================
Write number: 442
Temperature: 0.950000
Total energy: -556.544475 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.544475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.687207 (E_RNA)
where:
Base-Base interactions energy: -390.319
where: short stacking energy: -155.124
Base-Backbone interact. energy: -0.301
local terms energy: -166.067522
where:
bonds (distance) C4'-P energy: -25.410
bonds (distance) P-C4' energy: -29.932
flat angles C4'-P-C4' energy: -34.318
flat angles P-C4'-P energy: -26.813
tors. eta vs tors. theta energy: -49.594
Dist. restrs. and SS energy: 0.143 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 442
Temperature: 1.000000
Total energy: -548.767347 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.767347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.995690 (E_RNA)
where:
Base-Base interactions energy: -395.410
where: short stacking energy: -154.063
Base-Backbone interact. energy: -0.003
local terms energy: -153.582824
where:
bonds (distance) C4'-P energy: -22.836
bonds (distance) P-C4' energy: -26.796
flat angles C4'-P-C4' energy: -32.697
flat angles P-C4'-P energy: -23.472
tors. eta vs tors. theta energy: -47.782
Dist. restrs. and SS energy: 0.228 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 442
Temperature: 1.050000
Total energy: -534.327045 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.327045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.081684 (E_RNA)
where:
Base-Base interactions energy: -377.929
where: short stacking energy: -151.865
Base-Backbone interact. energy: -0.437
local terms energy: -156.715774
where:
bonds (distance) C4'-P energy: -23.510
bonds (distance) P-C4' energy: -30.515
flat angles C4'-P-C4' energy: -30.938
flat angles P-C4'-P energy: -22.976
tors. eta vs tors. theta energy: -48.777
Dist. restrs. and SS energy: 0.755 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 442
Temperature: 1.100000
Total energy: -531.654647 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.654647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.720630 (E_RNA)
where:
Base-Base interactions energy: -385.611
where: short stacking energy: -148.164
Base-Backbone interact. energy: -0.001
local terms energy: -146.109068
where:
bonds (distance) C4'-P energy: -22.702
bonds (distance) P-C4' energy: -25.904
flat angles C4'-P-C4' energy: -29.455
flat angles P-C4'-P energy: -20.292
tors. eta vs tors. theta energy: -47.755
Dist. restrs. and SS energy: 0.066 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 442
Temperature: 1.150000
Total energy: -521.902054 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.902054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.310989 (E_RNA)
where:
Base-Base interactions energy: -367.796
where: short stacking energy: -139.850
Base-Backbone interact. energy: -0.595
local terms energy: -153.920102
where:
bonds (distance) C4'-P energy: -26.131
bonds (distance) P-C4' energy: -29.126
flat angles C4'-P-C4' energy: -31.705
flat angles P-C4'-P energy: -22.430
tors. eta vs tors. theta energy: -44.528
Dist. restrs. and SS energy: 0.409 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 442
Temperature: 1.200000
Total energy: -520.407168 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.407168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.629049 (E_RNA)
where:
Base-Base interactions energy: -372.029
where: short stacking energy: -145.448
Base-Backbone interact. energy: -0.015
local terms energy: -148.585551
where:
bonds (distance) C4'-P energy: -26.659
bonds (distance) P-C4' energy: -30.428
flat angles C4'-P-C4' energy: -30.528
flat angles P-C4'-P energy: -15.376
tors. eta vs tors. theta energy: -45.594
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: 2
=====================================
Write number: 442
Temperature: 1.250000
Total energy: -519.812445 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.812445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.272384 (E_RNA)
where:
Base-Base interactions energy: -377.214
where: short stacking energy: -142.144
Base-Backbone interact. energy: -0.005
local terms energy: -143.053752
where:
bonds (distance) C4'-P energy: -30.544
bonds (distance) P-C4' energy: -22.957
flat angles C4'-P-C4' energy: -26.828
flat angles P-C4'-P energy: -18.247
tors. eta vs tors. theta energy: -44.478
Dist. restrs. and SS energy: 0.460 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 442
Temperature: 1.300000
Total energy: -525.073906 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.073906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.407600 (E_RNA)
where:
Base-Base interactions energy: -369.439
where: short stacking energy: -146.983
Base-Backbone interact. energy: -0.166
local terms energy: -156.249025
where:
bonds (distance) C4'-P energy: -26.102
bonds (distance) P-C4' energy: -32.201
flat angles C4'-P-C4' energy: -30.353
flat angles P-C4'-P energy: -21.211
tors. eta vs tors. theta energy: -46.383
Dist. restrs. and SS energy: 0.334 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.447 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 442
Temperature: 1.350000
Total energy: -455.606405 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -455.606405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -456.054854 (E_RNA)
where:
Base-Base interactions energy: -340.741
where: short stacking energy: -116.530
Base-Backbone interact. energy: 0.310
local terms energy: -115.654583
where:
bonds (distance) C4'-P energy: -20.504
bonds (distance) P-C4' energy: -26.637
flat angles C4'-P-C4' energy: -23.274
flat angles P-C4'-P energy: -13.489
tors. eta vs tors. theta energy: -31.751
Dist. restrs. and SS energy: 0.448 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.031 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 443
Temperature: 0.900000
Total energy: -570.640108 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -570.640108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -570.856108 (E_RNA)
where:
Base-Base interactions energy: -403.133
where: short stacking energy: -158.500
Base-Backbone interact. energy: -0.022
local terms energy: -167.701317
where:
bonds (distance) C4'-P energy: -29.458
bonds (distance) P-C4' energy: -30.152
flat angles C4'-P-C4' energy: -33.979
flat angles P-C4'-P energy: -25.802
tors. eta vs tors. theta energy: -48.309
Dist. restrs. and SS energy: 0.216 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 443
Temperature: 0.950000
Total energy: -557.088176 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.088176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.182751 (E_RNA)
where:
Base-Base interactions energy: -403.143
where: short stacking energy: -157.245
Base-Backbone interact. energy: -0.001
local terms energy: -154.038590
where:
bonds (distance) C4'-P energy: -22.211
bonds (distance) P-C4' energy: -27.911
flat angles C4'-P-C4' energy: -30.147
flat angles P-C4'-P energy: -23.805
tors. eta vs tors. theta energy: -49.964
Dist. restrs. and SS energy: 0.095 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 443
Temperature: 1.000000
Total energy: -545.081171 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.081171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.312532 (E_RNA)
where:
Base-Base interactions energy: -384.228
where: short stacking energy: -152.804
Base-Backbone interact. energy: -0.047
local terms energy: -163.400822
where:
bonds (distance) C4'-P energy: -29.509
bonds (distance) P-C4' energy: -28.299
flat angles C4'-P-C4' energy: -33.084
flat angles P-C4'-P energy: -26.048
tors. eta vs tors. theta energy: -46.460
Dist. restrs. and SS energy: 0.231 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.363 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 443
Temperature: 1.050000
Total energy: -535.022795 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.022795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.290538 (E_RNA)
where:
Base-Base interactions energy: -386.926
where: short stacking energy: -155.926
Base-Backbone interact. energy: -0.004
local terms energy: -148.450741
where:
bonds (distance) C4'-P energy: -24.781
bonds (distance) P-C4' energy: -23.727
flat angles C4'-P-C4' energy: -31.724
flat angles P-C4'-P energy: -23.546
tors. eta vs tors. theta energy: -44.673
Dist. restrs. and SS energy: 0.268 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.090 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 443
Temperature: 1.100000
Total energy: -538.591200 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.591200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.825240 (E_RNA)
where:
Base-Base interactions energy: -386.331
where: short stacking energy: -147.922
Base-Backbone interact. energy: -0.002
local terms energy: -152.491947
where:
bonds (distance) C4'-P energy: -30.913
bonds (distance) P-C4' energy: -22.160
flat angles C4'-P-C4' energy: -29.198
flat angles P-C4'-P energy: -22.500
tors. eta vs tors. theta energy: -47.721
Dist. restrs. and SS energy: 0.234 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 443
Temperature: 1.150000
Total energy: -528.237505 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.237505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.415602 (E_RNA)
where:
Base-Base interactions energy: -373.616
where: short stacking energy: -147.778
Base-Backbone interact. energy: -0.037
local terms energy: -154.777017
where:
bonds (distance) C4'-P energy: -28.434
bonds (distance) P-C4' energy: -27.586
flat angles C4'-P-C4' energy: -31.157
flat angles P-C4'-P energy: -20.854
tors. eta vs tors. theta energy: -46.747
Dist. restrs. and SS energy: 0.178 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.014 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 443
Temperature: 1.200000
Total energy: -526.215716 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.215716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.598878 (E_RNA)
where:
Base-Base interactions energy: -381.394
where: short stacking energy: -151.776
Base-Backbone interact. energy: -0.043
local terms energy: -145.162504
where:
bonds (distance) C4'-P energy: -23.808
bonds (distance) P-C4' energy: -20.150
flat angles C4'-P-C4' energy: -31.149
flat angles P-C4'-P energy: -20.957
tors. eta vs tors. theta energy: -49.099
Dist. restrs. and SS energy: 0.383 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 443
Temperature: 1.250000
Total energy: -509.943768 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.943768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.208525 (E_RNA)
where:
Base-Base interactions energy: -359.204
where: short stacking energy: -134.625
Base-Backbone interact. energy: -0.050
local terms energy: -151.510853
where:
bonds (distance) C4'-P energy: -27.140
bonds (distance) P-C4' energy: -28.270
flat angles C4'-P-C4' energy: -29.102
flat angles P-C4'-P energy: -19.356
tors. eta vs tors. theta energy: -47.644
Dist. restrs. and SS energy: 0.265 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.557 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 443
Temperature: 1.300000
Total energy: -510.361450 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.361450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.110402 (E_RNA)
where:
Base-Base interactions energy: -366.682
where: short stacking energy: -143.111
Base-Backbone interact. energy: -0.266
local terms energy: -144.162756
where:
bonds (distance) C4'-P energy: -29.560
bonds (distance) P-C4' energy: -18.200
flat angles C4'-P-C4' energy: -28.656
flat angles P-C4'-P energy: -22.398
tors. eta vs tors. theta energy: -45.348
Dist. restrs. and SS energy: 0.749 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 443
Temperature: 1.350000
Total energy: -440.697493 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -440.697493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -441.497328 (E_RNA)
where:
Base-Base interactions energy: -322.836
where: short stacking energy: -111.103
Base-Backbone interact. energy: -0.924
local terms energy: -118.384226
where:
bonds (distance) C4'-P energy: -22.986
bonds (distance) P-C4' energy: -27.027
flat angles C4'-P-C4' energy: -23.569
flat angles P-C4'-P energy: -14.426
tors. eta vs tors. theta energy: -30.378
Dist. restrs. and SS energy: 0.800 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.647 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 444
Temperature: 0.900000
Total energy: -559.225308 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.225308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.378451 (E_RNA)
where:
Base-Base interactions energy: -391.381
where: short stacking energy: -150.803
Base-Backbone interact. energy: -0.042
local terms energy: -168.435931
where:
bonds (distance) C4'-P energy: -29.608
bonds (distance) P-C4' energy: -30.100
flat angles C4'-P-C4' energy: -32.292
flat angles P-C4'-P energy: -29.108
tors. eta vs tors. theta energy: -47.328
Dist. restrs. and SS energy: 0.153 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.481 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 444
Temperature: 0.950000
Total energy: -559.376194 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.376194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.594407 (E_RNA)
where:
Base-Base interactions energy: -390.929
where: short stacking energy: -156.115
Base-Backbone interact. energy: -0.160
local terms energy: -168.505872
where:
bonds (distance) C4'-P energy: -30.987
bonds (distance) P-C4' energy: -24.783
flat angles C4'-P-C4' energy: -34.922
flat angles P-C4'-P energy: -26.893
tors. eta vs tors. theta energy: -50.921
Dist. restrs. and SS energy: 0.218 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 444
Temperature: 1.000000
Total energy: -540.846578 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.846578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.107457 (E_RNA)
where:
Base-Base interactions energy: -387.928
where: short stacking energy: -151.436
Base-Backbone interact. energy: -0.073
local terms energy: -153.106500
where:
bonds (distance) C4'-P energy: -26.610
bonds (distance) P-C4' energy: -19.785
flat angles C4'-P-C4' energy: -30.613
flat angles P-C4'-P energy: -25.700
tors. eta vs tors. theta energy: -50.398
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: 3
=====================================
Write number: 444
Temperature: 1.050000
Total energy: -534.428469 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.428469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.799252 (E_RNA)
where:
Base-Base interactions energy: -378.731
where: short stacking energy: -146.633
Base-Backbone interact. energy: -0.022
local terms energy: -157.344982
where:
bonds (distance) C4'-P energy: -27.721
bonds (distance) P-C4' energy: -27.220
flat angles C4'-P-C4' energy: -33.733
flat angles P-C4'-P energy: -23.573
tors. eta vs tors. theta energy: -45.098
Dist. restrs. and SS energy: 0.371 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.299 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 444
Temperature: 1.100000
Total energy: -531.599369 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.599369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.699123 (E_RNA)
where:
Base-Base interactions energy: -385.056
where: short stacking energy: -143.957
Base-Backbone interact. energy: -0.090
local terms energy: -146.553246
where:
bonds (distance) C4'-P energy: -24.265
bonds (distance) P-C4' energy: -25.462
flat angles C4'-P-C4' energy: -29.895
flat angles P-C4'-P energy: -21.582
tors. eta vs tors. theta energy: -45.349
Dist. restrs. and SS energy: 0.100 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 444
Temperature: 1.150000
Total energy: -520.576704 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.576704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.765201 (E_RNA)
where:
Base-Base interactions energy: -385.440
where: short stacking energy: -151.209
Base-Backbone interact. energy: -0.002
local terms energy: -135.322859
where:
bonds (distance) C4'-P energy: -21.742
bonds (distance) P-C4' energy: -21.702
flat angles C4'-P-C4' energy: -27.290
flat angles P-C4'-P energy: -18.507
tors. eta vs tors. theta energy: -46.081
Dist. restrs. and SS energy: 0.188 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 444
Temperature: 1.200000
Total energy: -519.269047 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.269047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.741757 (E_RNA)
where:
Base-Base interactions energy: -374.624
where: short stacking energy: -145.139
Base-Backbone interact. energy: -0.003
local terms energy: -146.601241
where:
bonds (distance) C4'-P energy: -26.074
bonds (distance) P-C4' energy: -24.423
flat angles C4'-P-C4' energy: -30.130
flat angles P-C4'-P energy: -20.226
tors. eta vs tors. theta energy: -45.749
Dist. restrs. and SS energy: 0.473 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.486 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 444
Temperature: 1.250000
Total energy: -507.483580 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.483580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.777244 (E_RNA)
where:
Base-Base interactions energy: -364.634
where: short stacking energy: -141.751
Base-Backbone interact. energy: -0.001
local terms energy: -144.412170
where:
bonds (distance) C4'-P energy: -28.297
bonds (distance) P-C4' energy: -23.653
flat angles C4'-P-C4' energy: -29.245
flat angles P-C4'-P energy: -16.583
tors. eta vs tors. theta energy: -46.635
Dist. restrs. and SS energy: 0.294 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.269 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 444
Temperature: 1.300000
Total energy: -506.878183 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.878183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.295930 (E_RNA)
where:
Base-Base interactions energy: -369.204
where: short stacking energy: -138.927
Base-Backbone interact. energy: -0.001
local terms energy: -138.091129
where:
bonds (distance) C4'-P energy: -24.956
bonds (distance) P-C4' energy: -23.884
flat angles C4'-P-C4' energy: -25.951
flat angles P-C4'-P energy: -14.471
tors. eta vs tors. theta energy: -48.829
Dist. restrs. and SS energy: 0.418 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 444
Temperature: 1.350000
Total energy: -456.822405 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -456.822405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -458.075310 (E_RNA)
where:
Base-Base interactions energy: -337.864
where: short stacking energy: -125.346
Base-Backbone interact. energy: 0.438
local terms energy: -121.122184
where:
bonds (distance) C4'-P energy: -16.167
bonds (distance) P-C4' energy: -25.625
flat angles C4'-P-C4' energy: -24.040
flat angles P-C4'-P energy: -19.619
tors. eta vs tors. theta energy: -35.671
Dist. restrs. and SS energy: 1.253 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.473 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 445
Temperature: 0.900000
Total energy: -559.189767 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.189767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.375580 (E_RNA)
where:
Base-Base interactions energy: -389.344
where: short stacking energy: -158.604
Base-Backbone interact. energy: -0.014
local terms energy: -170.108550
where:
bonds (distance) C4'-P energy: -28.702
bonds (distance) P-C4' energy: -31.791
flat angles C4'-P-C4' energy: -34.685
flat angles P-C4'-P energy: -26.081
tors. eta vs tors. theta energy: -48.850
Dist. restrs. and SS energy: 0.186 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.091 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 445
Temperature: 0.950000
Total energy: -555.026015 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.026015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.418689 (E_RNA)
where:
Base-Base interactions energy: -401.191
where: short stacking energy: -158.493
Base-Backbone interact. energy: -0.000
local terms energy: -155.434629
where:
bonds (distance) C4'-P energy: -23.492
bonds (distance) P-C4' energy: -26.028
flat angles C4'-P-C4' energy: -33.746
flat angles P-C4'-P energy: -23.777
tors. eta vs tors. theta energy: -48.393
Dist. restrs. and SS energy: 0.393 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.207 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 445
Temperature: 1.000000
Total energy: -555.160408 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.160408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.342857 (E_RNA)
where:
Base-Base interactions energy: -393.170
where: short stacking energy: -156.374
Base-Backbone interact. energy: -0.011
local terms energy: -162.172168
where:
bonds (distance) C4'-P energy: -26.801
bonds (distance) P-C4' energy: -30.140
flat angles C4'-P-C4' energy: -36.770
flat angles P-C4'-P energy: -21.501
tors. eta vs tors. theta energy: -46.960
Dist. restrs. and SS energy: 0.182 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.010 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 445
Temperature: 1.050000
Total energy: -547.326081 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.326081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.631586 (E_RNA)
where:
Base-Base interactions energy: -387.813
where: short stacking energy: -153.514
Base-Backbone interact. energy: -0.290
local terms energy: -159.529079
where:
bonds (distance) C4'-P energy: -25.792
bonds (distance) P-C4' energy: -28.828
flat angles C4'-P-C4' energy: -31.354
flat angles P-C4'-P energy: -23.168
tors. eta vs tors. theta energy: -50.388
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: 5, replica: 3
=====================================
Write number: 445
Temperature: 1.100000
Total energy: -518.462819 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.462819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.025339 (E_RNA)
where:
Base-Base interactions energy: -373.950
where: short stacking energy: -149.717
Base-Backbone interact. energy: -0.042
local terms energy: -145.049176
where:
bonds (distance) C4'-P energy: -23.056
bonds (distance) P-C4' energy: -27.422
flat angles C4'-P-C4' energy: -29.335
flat angles P-C4'-P energy: -19.357
tors. eta vs tors. theta energy: -45.879
Dist. restrs. and SS energy: 0.563 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.016 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 445
Temperature: 1.150000
Total energy: -532.855678 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.855678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.130883 (E_RNA)
where:
Base-Base interactions energy: -375.854
where: short stacking energy: -147.811
Base-Backbone interact. energy: -0.007
local terms energy: -157.548842
where:
bonds (distance) C4'-P energy: -27.771
bonds (distance) P-C4' energy: -28.793
flat angles C4'-P-C4' energy: -30.500
flat angles P-C4'-P energy: -25.838
tors. eta vs tors. theta energy: -44.647
Dist. restrs. and SS energy: 0.275 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.279 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 445
Temperature: 1.200000
Total energy: -514.892962 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.892962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.307258 (E_RNA)
where:
Base-Base interactions energy: -372.649
where: short stacking energy: -142.297
Base-Backbone interact. energy: -0.215
local terms energy: -142.442394
where:
bonds (distance) C4'-P energy: -26.339
bonds (distance) P-C4' energy: -20.266
flat angles C4'-P-C4' energy: -29.187
flat angles P-C4'-P energy: -23.738
tors. eta vs tors. theta energy: -42.913
Dist. restrs. and SS energy: 0.414 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 445
Temperature: 1.250000
Total energy: -507.303842 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.303842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.723492 (E_RNA)
where:
Base-Base interactions energy: -370.403
where: short stacking energy: -142.580
Base-Backbone interact. energy: -0.003
local terms energy: -137.609098
where:
bonds (distance) C4'-P energy: -23.744
bonds (distance) P-C4' energy: -23.361
flat angles C4'-P-C4' energy: -27.524
flat angles P-C4'-P energy: -21.116
tors. eta vs tors. theta energy: -41.864
Dist. restrs. and SS energy: 0.420 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.292 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 445
Temperature: 1.300000
Total energy: -501.209290 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.209290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.671088 (E_RNA)
where:
Base-Base interactions energy: -358.157
where: short stacking energy: -136.448
Base-Backbone interact. energy: -0.006
local terms energy: -143.508635
where:
bonds (distance) C4'-P energy: -20.530
bonds (distance) P-C4' energy: -28.407
flat angles C4'-P-C4' energy: -29.337
flat angles P-C4'-P energy: -21.917
tors. eta vs tors. theta energy: -43.318
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: 445
Temperature: 1.350000
Total energy: -456.076789 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -456.076789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -457.740715 (E_RNA)
where:
Base-Base interactions energy: -333.204
where: short stacking energy: -126.460
Base-Backbone interact. energy: -1.459
local terms energy: -123.078005
where:
bonds (distance) C4'-P energy: -21.408
bonds (distance) P-C4' energy: -24.822
flat angles C4'-P-C4' energy: -28.923
flat angles P-C4'-P energy: -13.938
tors. eta vs tors. theta energy: -33.987
Dist. restrs. and SS energy: 1.664 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 446
Temperature: 0.900000
Total energy: -574.567087 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -574.567087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -574.730355 (E_RNA)
where:
Base-Base interactions energy: -406.745
where: short stacking energy: -166.829
Base-Backbone interact. energy: -0.028
local terms energy: -167.957603
where:
bonds (distance) C4'-P energy: -30.960
bonds (distance) P-C4' energy: -28.909
flat angles C4'-P-C4' energy: -31.965
flat angles P-C4'-P energy: -24.476
tors. eta vs tors. theta energy: -51.648
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: 7
=====================================
Write number: 446
Temperature: 0.950000
Total energy: -557.427222 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.427222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.658977 (E_RNA)
where:
Base-Base interactions energy: -399.602
where: short stacking energy: -155.863
Base-Backbone interact. energy: -0.000
local terms energy: -159.431404
where:
bonds (distance) C4'-P energy: -28.235
bonds (distance) P-C4' energy: -22.620
flat angles C4'-P-C4' energy: -34.056
flat angles P-C4'-P energy: -26.044
tors. eta vs tors. theta energy: -48.476
Dist. restrs. and SS energy: 0.232 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.374 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 446
Temperature: 1.000000
Total energy: -548.725973 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.725973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.803588 (E_RNA)
where:
Base-Base interactions energy: -388.717
where: short stacking energy: -154.489
Base-Backbone interact. energy: -0.001
local terms energy: -160.136188
where:
bonds (distance) C4'-P energy: -24.338
bonds (distance) P-C4' energy: -28.917
flat angles C4'-P-C4' energy: -35.779
flat angles P-C4'-P energy: -20.850
tors. eta vs tors. theta energy: -50.251
Dist. restrs. and SS energy: 0.078 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.050 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 446
Temperature: 1.050000
Total energy: -535.213604 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.213604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.435783 (E_RNA)
where:
Base-Base interactions energy: -387.925
where: short stacking energy: -145.495
Base-Backbone interact. energy: -0.001
local terms energy: -147.509645
where:
bonds (distance) C4'-P energy: -23.262
bonds (distance) P-C4' energy: -29.320
flat angles C4'-P-C4' energy: -30.170
flat angles P-C4'-P energy: -17.771
tors. eta vs tors. theta energy: -46.986
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: 1
=====================================
Write number: 446
Temperature: 1.100000
Total energy: -522.842804 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.842804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.079791 (E_RNA)
where:
Base-Base interactions energy: -372.776
where: short stacking energy: -145.137
Base-Backbone interact. energy: -0.004
local terms energy: -150.892854
where:
bonds (distance) C4'-P energy: -26.394
bonds (distance) P-C4' energy: -24.813
flat angles C4'-P-C4' energy: -30.178
flat angles P-C4'-P energy: -20.788
tors. eta vs tors. theta energy: -48.720
Dist. restrs. and SS energy: 0.237 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.593 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 446
Temperature: 1.150000
Total energy: -529.388404 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.388404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.601491 (E_RNA)
where:
Base-Base interactions energy: -389.040
where: short stacking energy: -151.221
Base-Backbone interact. energy: -0.001
local terms energy: -140.560951
where:
bonds (distance) C4'-P energy: -25.842
bonds (distance) P-C4' energy: -19.599
flat angles C4'-P-C4' energy: -31.447
flat angles P-C4'-P energy: -16.890
tors. eta vs tors. theta energy: -46.783
Dist. restrs. and SS energy: 0.213 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 446
Temperature: 1.200000
Total energy: -517.012330 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.012330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.333668 (E_RNA)
where:
Base-Base interactions energy: -362.117
where: short stacking energy: -134.945
Base-Backbone interact. energy: -0.042
local terms energy: -155.174781
where:
bonds (distance) C4'-P energy: -29.605
bonds (distance) P-C4' energy: -30.808
flat angles C4'-P-C4' energy: -31.335
flat angles P-C4'-P energy: -19.594
tors. eta vs tors. theta energy: -43.832
Dist. restrs. and SS energy: 0.321 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 446
Temperature: 1.250000
Total energy: -494.639499 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -494.639499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -495.172680 (E_RNA)
where:
Base-Base interactions energy: -352.695
where: short stacking energy: -134.092
Base-Backbone interact. energy: -0.125
local terms energy: -142.351811
where:
bonds (distance) C4'-P energy: -25.478
bonds (distance) P-C4' energy: -25.280
flat angles C4'-P-C4' energy: -26.865
flat angles P-C4'-P energy: -21.520
tors. eta vs tors. theta energy: -43.208
Dist. restrs. and SS energy: 0.533 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 446
Temperature: 1.300000
Total energy: -510.612915 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.612915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.758532 (E_RNA)
where:
Base-Base interactions energy: -370.239
where: short stacking energy: -150.247
Base-Backbone interact. energy: -0.111
local terms energy: -140.408525
where:
bonds (distance) C4'-P energy: -23.246
bonds (distance) P-C4' energy: -25.798
flat angles C4'-P-C4' energy: -26.124
flat angles P-C4'-P energy: -17.693
tors. eta vs tors. theta energy: -47.548
Dist. restrs. and SS energy: 0.146 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 446
Temperature: 1.350000
Total energy: -448.215468 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -448.215468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -449.454048 (E_RNA)
where:
Base-Base interactions energy: -329.296
where: short stacking energy: -122.429
Base-Backbone interact. energy: 0.329
local terms energy: -120.486702
where:
bonds (distance) C4'-P energy: -18.953
bonds (distance) P-C4' energy: -25.672
flat angles C4'-P-C4' energy: -25.637
flat angles P-C4'-P energy: -17.891
tors. eta vs tors. theta energy: -32.335
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: 1, replica: 6
=====================================
Write number: 447
Temperature: 0.900000
Total energy: -560.500170 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.500170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.719960 (E_RNA)
where:
Base-Base interactions energy: -398.202
where: short stacking energy: -157.106
Base-Backbone interact. energy: -0.000
local terms energy: -162.759004
where:
bonds (distance) C4'-P energy: -25.713
bonds (distance) P-C4' energy: -24.470
flat angles C4'-P-C4' energy: -35.937
flat angles P-C4'-P energy: -28.410
tors. eta vs tors. theta energy: -48.229
Dist. restrs. and SS energy: 0.220 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.242 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 447
Temperature: 0.950000
Total energy: -553.979341 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.979341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.075754 (E_RNA)
where:
Base-Base interactions energy: -392.425
where: short stacking energy: -150.981
Base-Backbone interact. energy: -0.014
local terms energy: -161.637065
where:
bonds (distance) C4'-P energy: -26.243
bonds (distance) P-C4' energy: -30.902
flat angles C4'-P-C4' energy: -32.240
flat angles P-C4'-P energy: -24.315
tors. eta vs tors. theta energy: -47.938
Dist. restrs. and SS energy: 0.096 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 447
Temperature: 1.000000
Total energy: -545.040965 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.040965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.471974 (E_RNA)
where:
Base-Base interactions energy: -392.422
where: short stacking energy: -150.004
Base-Backbone interact. energy: -0.239
local terms energy: -152.811416
where:
bonds (distance) C4'-P energy: -26.778
bonds (distance) P-C4' energy: -25.630
flat angles C4'-P-C4' energy: -32.971
flat angles P-C4'-P energy: -23.974
tors. eta vs tors. theta energy: -43.458
Dist. restrs. and SS energy: 0.431 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 447
Temperature: 1.050000
Total energy: -535.739702 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.739702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.804440 (E_RNA)
where:
Base-Base interactions energy: -383.449
where: short stacking energy: -151.270
Base-Backbone interact. energy: -0.016
local terms energy: -152.339984
where:
bonds (distance) C4'-P energy: -28.399
bonds (distance) P-C4' energy: -26.773
flat angles C4'-P-C4' energy: -28.164
flat angles P-C4'-P energy: -20.703
tors. eta vs tors. theta energy: -48.301
Dist. restrs. and SS energy: 0.065 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 447
Temperature: 1.100000
Total energy: -529.456733 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.456733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.693134 (E_RNA)
where:
Base-Base interactions energy: -376.713
where: short stacking energy: -144.337
Base-Backbone interact. energy: -0.215
local terms energy: -152.765238
where:
bonds (distance) C4'-P energy: -27.086
bonds (distance) P-C4' energy: -27.806
flat angles C4'-P-C4' energy: -26.309
flat angles P-C4'-P energy: -21.967
tors. eta vs tors. theta energy: -49.598
Dist. restrs. and SS energy: 0.236 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 447
Temperature: 1.150000
Total energy: -499.848423 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.848423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.856428 (E_RNA)
where:
Base-Base interactions energy: -362.118
where: short stacking energy: -144.219
Base-Backbone interact. energy: -0.178
local terms energy: -138.560552
where:
bonds (distance) C4'-P energy: -20.739
bonds (distance) P-C4' energy: -27.819
flat angles C4'-P-C4' energy: -25.043
flat angles P-C4'-P energy: -20.011
tors. eta vs tors. theta energy: -44.949
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: 2
=====================================
Write number: 447
Temperature: 1.200000
Total energy: -512.102551 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.102551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.807070 (E_RNA)
where:
Base-Base interactions energy: -370.294
where: short stacking energy: -141.770
Base-Backbone interact. energy: -0.004
local terms energy: -142.509363
where:
bonds (distance) C4'-P energy: -23.383
bonds (distance) P-C4' energy: -27.235
flat angles C4'-P-C4' energy: -28.454
flat angles P-C4'-P energy: -22.253
tors. eta vs tors. theta energy: -41.185
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: 9
=====================================
Write number: 447
Temperature: 1.250000
Total energy: -513.969890 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.969890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.350242 (E_RNA)
where:
Base-Base interactions energy: -370.545
where: short stacking energy: -142.737
Base-Backbone interact. energy: -0.076
local terms energy: -145.300436
where:
bonds (distance) C4'-P energy: -22.991
bonds (distance) P-C4' energy: -25.312
flat angles C4'-P-C4' energy: -27.517
flat angles P-C4'-P energy: -23.396
tors. eta vs tors. theta energy: -46.085
Dist. restrs. and SS energy: 0.380 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.571 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 447
Temperature: 1.300000
Total energy: -489.047892 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -489.047892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -489.387380 (E_RNA)
where:
Base-Base interactions energy: -363.695
where: short stacking energy: -139.184
Base-Backbone interact. energy: -0.464
local terms energy: -125.228652
where:
bonds (distance) C4'-P energy: -17.306
bonds (distance) P-C4' energy: -24.252
flat angles C4'-P-C4' energy: -24.705
flat angles P-C4'-P energy: -17.813
tors. eta vs tors. theta energy: -41.152
Dist. restrs. and SS energy: 0.339 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 447
Temperature: 1.350000
Total energy: -461.975814 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -461.975814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -462.910742 (E_RNA)
where:
Base-Base interactions energy: -343.743
where: short stacking energy: -128.501
Base-Backbone interact. energy: 7.534
local terms energy: -126.701233
where:
bonds (distance) C4'-P energy: -16.916
bonds (distance) P-C4' energy: -26.886
flat angles C4'-P-C4' energy: -25.784
flat angles P-C4'-P energy: -21.517
tors. eta vs tors. theta energy: -35.598
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: 1, replica: 4
=====================================
Write number: 448
Temperature: 0.900000
Total energy: -559.528225 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.528225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.640158 (E_RNA)
where:
Base-Base interactions energy: -393.736
where: short stacking energy: -157.883
Base-Backbone interact. energy: -0.008
local terms energy: -165.895815
where:
bonds (distance) C4'-P energy: -27.095
bonds (distance) P-C4' energy: -30.577
flat angles C4'-P-C4' energy: -33.065
flat angles P-C4'-P energy: -25.921
tors. eta vs tors. theta energy: -49.239
Dist. restrs. and SS energy: 0.112 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 448
Temperature: 0.950000
Total energy: -566.420962 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -566.420962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -566.424155 (E_RNA)
where:
Base-Base interactions energy: -402.821
where: short stacking energy: -160.777
Base-Backbone interact. energy: -0.018
local terms energy: -163.585112
where:
bonds (distance) C4'-P energy: -26.128
bonds (distance) P-C4' energy: -33.217
flat angles C4'-P-C4' energy: -31.832
flat angles P-C4'-P energy: -22.768
tors. eta vs tors. theta energy: -49.640
Dist. restrs. and SS energy: 0.003 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 448
Temperature: 1.000000
Total energy: -546.817484 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.817484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.049705 (E_RNA)
where:
Base-Base interactions energy: -384.546
where: short stacking energy: -148.872
Base-Backbone interact. energy: -0.001
local terms energy: -162.966046
where:
bonds (distance) C4'-P energy: -26.744
bonds (distance) P-C4' energy: -31.268
flat angles C4'-P-C4' energy: -31.707
flat angles P-C4'-P energy: -25.505
tors. eta vs tors. theta energy: -47.742
Dist. restrs. and SS energy: 0.232 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.463 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 448
Temperature: 1.050000
Total energy: -542.115759 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.115759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.175348 (E_RNA)
where:
Base-Base interactions energy: -385.703
where: short stacking energy: -143.723
Base-Backbone interact. energy: -0.000
local terms energy: -156.471652
where:
bonds (distance) C4'-P energy: -30.011
bonds (distance) P-C4' energy: -24.715
flat angles C4'-P-C4' energy: -32.136
flat angles P-C4'-P energy: -24.643
tors. eta vs tors. theta energy: -44.966
Dist. restrs. and SS energy: 0.060 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 448
Temperature: 1.100000
Total energy: -533.825965 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.825965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.113221 (E_RNA)
where:
Base-Base interactions energy: -383.313
where: short stacking energy: -155.236
Base-Backbone interact. energy: -0.001
local terms energy: -150.832761
where:
bonds (distance) C4'-P energy: -26.396
bonds (distance) P-C4' energy: -26.802
flat angles C4'-P-C4' energy: -26.974
flat angles P-C4'-P energy: -20.969
tors. eta vs tors. theta energy: -49.691
Dist. restrs. and SS energy: 0.287 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.033 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 448
Temperature: 1.150000
Total energy: -511.507284 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.507284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.936173 (E_RNA)
where:
Base-Base interactions energy: -366.195
where: short stacking energy: -134.977
Base-Backbone interact. energy: 0.092
local terms energy: -145.833442
where:
bonds (distance) C4'-P energy: -30.059
bonds (distance) P-C4' energy: -25.271
flat angles C4'-P-C4' energy: -24.239
flat angles P-C4'-P energy: -22.551
tors. eta vs tors. theta energy: -43.713
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: 448
Temperature: 1.200000
Total energy: -515.620157 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.620157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.103204 (E_RNA)
where:
Base-Base interactions energy: -374.869
where: short stacking energy: -146.737
Base-Backbone interact. energy: -0.212
local terms energy: -141.614052
where:
bonds (distance) C4'-P energy: -25.709
bonds (distance) P-C4' energy: -20.628
flat angles C4'-P-C4' energy: -26.317
flat angles P-C4'-P energy: -20.854
tors. eta vs tors. theta energy: -48.105
Dist. restrs. and SS energy: 0.483 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.593 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 448
Temperature: 1.250000
Total energy: -511.170315 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.170315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.538274 (E_RNA)
where:
Base-Base interactions energy: -378.246
where: short stacking energy: -148.645
Base-Backbone interact. energy: -0.062
local terms energy: -133.230426
where:
bonds (distance) C4'-P energy: -17.429
bonds (distance) P-C4' energy: -22.560
flat angles C4'-P-C4' energy: -27.993
flat angles P-C4'-P energy: -22.802
tors. eta vs tors. theta energy: -42.447
Dist. restrs. and SS energy: 0.368 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 448
Temperature: 1.300000
Total energy: -480.409264 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -480.409264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -480.693321 (E_RNA)
where:
Base-Base interactions energy: -364.141
where: short stacking energy: -139.122
Base-Backbone interact. energy: -0.005
local terms energy: -116.547849
where:
bonds (distance) C4'-P energy: -16.266
bonds (distance) P-C4' energy: -20.489
flat angles C4'-P-C4' energy: -20.814
flat angles P-C4'-P energy: -16.409
tors. eta vs tors. theta energy: -42.570
Dist. restrs. and SS energy: 0.284 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 448
Temperature: 1.350000
Total energy: -458.407638 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -458.407638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -459.565556 (E_RNA)
where:
Base-Base interactions energy: -336.611
where: short stacking energy: -128.415
Base-Backbone interact. energy: 1.719
local terms energy: -124.673496
where:
bonds (distance) C4'-P energy: -21.511
bonds (distance) P-C4' energy: -14.867
flat angles C4'-P-C4' energy: -31.418
flat angles P-C4'-P energy: -21.752
tors. eta vs tors. theta energy: -35.125
Dist. restrs. and SS energy: 1.158 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 449
Temperature: 0.900000
Total energy: -563.100032 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.100032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.200711 (E_RNA)
where:
Base-Base interactions energy: -402.317
where: short stacking energy: -161.590
Base-Backbone interact. energy: -0.076
local terms energy: -160.807150
where:
bonds (distance) C4'-P energy: -22.975
bonds (distance) P-C4' energy: -32.037
flat angles C4'-P-C4' energy: -31.261
flat angles P-C4'-P energy: -25.110
tors. eta vs tors. theta energy: -49.424
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: 6
=====================================
Write number: 449
Temperature: 0.950000
Total energy: -553.316992 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.316992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.480752 (E_RNA)
where:
Base-Base interactions energy: -391.972
where: short stacking energy: -157.628
Base-Backbone interact. energy: -0.001
local terms energy: -161.602159
where:
bonds (distance) C4'-P energy: -27.373
bonds (distance) P-C4' energy: -28.649
flat angles C4'-P-C4' energy: -33.056
flat angles P-C4'-P energy: -22.913
tors. eta vs tors. theta energy: -49.611
Dist. restrs. and SS energy: 0.164 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.094 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 449
Temperature: 1.000000
Total energy: -542.435791 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.435791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.611771 (E_RNA)
where:
Base-Base interactions energy: -384.186
where: short stacking energy: -148.992
Base-Backbone interact. energy: -0.579
local terms energy: -157.847152
where:
bonds (distance) C4'-P energy: -31.085
bonds (distance) P-C4' energy: -23.510
flat angles C4'-P-C4' energy: -32.654
flat angles P-C4'-P energy: -22.009
tors. eta vs tors. theta energy: -48.588
Dist. restrs. and SS energy: 0.176 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 449
Temperature: 1.050000
Total energy: -550.442448 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.442448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.021768 (E_RNA)
where:
Base-Base interactions energy: -398.436
where: short stacking energy: -160.881
Base-Backbone interact. energy: -0.478
local terms energy: -152.107545
where:
bonds (distance) C4'-P energy: -24.789
bonds (distance) P-C4' energy: -24.537
flat angles C4'-P-C4' energy: -32.366
flat angles P-C4'-P energy: -19.993
tors. eta vs tors. theta energy: -50.423
Dist. restrs. and SS energy: 0.579 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 449
Temperature: 1.100000
Total energy: -516.550053 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.550053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.836563 (E_RNA)
where:
Base-Base interactions energy: -380.005
where: short stacking energy: -151.528
Base-Backbone interact. energy: 0.052
local terms energy: -136.882773
where:
bonds (distance) C4'-P energy: -21.368
bonds (distance) P-C4' energy: -26.165
flat angles C4'-P-C4' energy: -25.197
flat angles P-C4'-P energy: -19.661
tors. eta vs tors. theta energy: -44.492
Dist. restrs. and SS energy: 0.287 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 449
Temperature: 1.150000
Total energy: -519.906211 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.906211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.041222 (E_RNA)
where:
Base-Base interactions energy: -373.488
where: short stacking energy: -146.858
Base-Backbone interact. energy: -0.299
local terms energy: -146.254478
where:
bonds (distance) C4'-P energy: -22.134
bonds (distance) P-C4' energy: -28.334
flat angles C4'-P-C4' energy: -28.463
flat angles P-C4'-P energy: -22.847
tors. eta vs tors. theta energy: -44.477
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: 7, replica: 3
=====================================
Write number: 449
Temperature: 1.200000
Total energy: -510.595838 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.595838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.606944 (E_RNA)
where:
Base-Base interactions energy: -376.574
where: short stacking energy: -144.331
Base-Backbone interact. energy: -0.415
local terms energy: -133.618192
where:
bonds (distance) C4'-P energy: -21.582
bonds (distance) P-C4' energy: -24.628
flat angles C4'-P-C4' energy: -24.078
flat angles P-C4'-P energy: -19.836
tors. eta vs tors. theta energy: -43.495
Dist. restrs. and SS energy: 0.011 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 449
Temperature: 1.250000
Total energy: -504.225155 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.225155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.727569 (E_RNA)
where:
Base-Base interactions energy: -378.910
where: short stacking energy: -148.465
Base-Backbone interact. energy: -0.335
local terms energy: -125.482164
where:
bonds (distance) C4'-P energy: -15.181
bonds (distance) P-C4' energy: -26.123
flat angles C4'-P-C4' energy: -22.970
flat angles P-C4'-P energy: -16.084
tors. eta vs tors. theta energy: -45.124
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: 2
=====================================
Write number: 449
Temperature: 1.300000
Total energy: -504.691398 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.691398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.611000 (E_RNA)
where:
Base-Base interactions energy: -368.608
where: short stacking energy: -140.278
Base-Backbone interact. energy: -0.101
local terms energy: -136.902321
where:
bonds (distance) C4'-P energy: -21.813
bonds (distance) P-C4' energy: -24.598
flat angles C4'-P-C4' energy: -25.973
flat angles P-C4'-P energy: -21.167
tors. eta vs tors. theta energy: -43.351
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: 10, replica: 8
=====================================
Write number: 449
Temperature: 1.350000
Total energy: -438.446493 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -438.446493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -440.398367 (E_RNA)
where:
Base-Base interactions energy: -323.515
where: short stacking energy: -118.184
Base-Backbone interact. energy: 2.319
local terms energy: -119.967575
where:
bonds (distance) C4'-P energy: -28.054
bonds (distance) P-C4' energy: -23.153
flat angles C4'-P-C4' energy: -28.870
flat angles P-C4'-P energy: -5.918
tors. eta vs tors. theta energy: -33.974
Dist. restrs. and SS energy: 1.952 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.765 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 450
Temperature: 0.900000
Total energy: -564.548382 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -564.548382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -564.849900 (E_RNA)
where:
Base-Base interactions energy: -400.777
where: short stacking energy: -158.156
Base-Backbone interact. energy: -0.584
local terms energy: -163.691985
where:
bonds (distance) C4'-P energy: -27.713
bonds (distance) P-C4' energy: -27.082
flat angles C4'-P-C4' energy: -33.014
flat angles P-C4'-P energy: -26.377
tors. eta vs tors. theta energy: -49.507
Dist. restrs. and SS energy: 0.302 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.203 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 450
Temperature: 0.950000
Total energy: -553.786956 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.786956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.090138 (E_RNA)
where:
Base-Base interactions energy: -389.394
where: short stacking energy: -153.623
Base-Backbone interact. energy: -0.092
local terms energy: -164.603353
where:
bonds (distance) C4'-P energy: -22.865
bonds (distance) P-C4' energy: -35.241
flat angles C4'-P-C4' energy: -31.847
flat angles P-C4'-P energy: -24.412
tors. eta vs tors. theta energy: -50.239
Dist. restrs. and SS energy: 0.303 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 450
Temperature: 1.000000
Total energy: -547.644458 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.644458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.865594 (E_RNA)
where:
Base-Base interactions energy: -388.801
where: short stacking energy: -158.610
Base-Backbone interact. energy: -0.814
local terms energy: -158.250046
where:
bonds (distance) C4'-P energy: -20.120
bonds (distance) P-C4' energy: -28.691
flat angles C4'-P-C4' energy: -32.183
flat angles P-C4'-P energy: -26.870
tors. eta vs tors. theta energy: -50.385
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: 4, replica: 1
=====================================
Write number: 450
Temperature: 1.050000
Total energy: -541.120227 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.120227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.203459 (E_RNA)
where:
Base-Base interactions energy: -391.453
where: short stacking energy: -155.754
Base-Backbone interact. energy: -0.005
local terms energy: -149.744775
where:
bonds (distance) C4'-P energy: -24.474
bonds (distance) P-C4' energy: -28.891
flat angles C4'-P-C4' energy: -30.310
flat angles P-C4'-P energy: -20.645
tors. eta vs tors. theta energy: -45.424
Dist. restrs. and SS energy: 0.083 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 450
Temperature: 1.100000
Total energy: -525.891620 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.891620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.069400 (E_RNA)
where:
Base-Base interactions energy: -378.092
where: short stacking energy: -141.676
Base-Backbone interact. energy: -0.159
local terms energy: -147.818338
where:
bonds (distance) C4'-P energy: -25.534
bonds (distance) P-C4' energy: -25.393
flat angles C4'-P-C4' energy: -31.436
flat angles P-C4'-P energy: -19.482
tors. eta vs tors. theta energy: -45.973
Dist. restrs. and SS energy: 0.178 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 450
Temperature: 1.150000
Total energy: -521.437473 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.437473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.720981 (E_RNA)
where:
Base-Base interactions energy: -379.120
where: short stacking energy: -150.485
Base-Backbone interact. energy: -0.001
local terms energy: -142.599905
where:
bonds (distance) C4'-P energy: -21.756
bonds (distance) P-C4' energy: -19.483
flat angles C4'-P-C4' energy: -29.148
flat angles P-C4'-P energy: -23.873
tors. eta vs tors. theta energy: -48.341
Dist. restrs. and SS energy: 0.284 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 450
Temperature: 1.200000
Total energy: -500.787519 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.787519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.062472 (E_RNA)
where:
Base-Base interactions energy: -355.298
where: short stacking energy: -137.774
Base-Backbone interact. energy: -0.006
local terms energy: -145.757871
where:
bonds (distance) C4'-P energy: -27.878
bonds (distance) P-C4' energy: -28.836
flat angles C4'-P-C4' energy: -21.191
flat angles P-C4'-P energy: -22.541
tors. eta vs tors. theta energy: -45.311
Dist. restrs. and SS energy: 0.275 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 450
Temperature: 1.250000
Total energy: -490.304369 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -490.304369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -490.945885 (E_RNA)
where:
Base-Base interactions energy: -350.992
where: short stacking energy: -132.294
Base-Backbone interact. energy: -1.083
local terms energy: -138.870525
where:
bonds (distance) C4'-P energy: -26.413
bonds (distance) P-C4' energy: -22.059
flat angles C4'-P-C4' energy: -28.226
flat angles P-C4'-P energy: -20.197
tors. eta vs tors. theta energy: -41.976
Dist. restrs. and SS energy: 0.642 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 450
Temperature: 1.300000
Total energy: -444.231381 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -444.231381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -445.951657 (E_RNA)
where:
Base-Base interactions energy: -324.071
where: short stacking energy: -120.692
Base-Backbone interact. energy: -0.188
local terms energy: -122.244142
where:
bonds (distance) C4'-P energy: -16.014
bonds (distance) P-C4' energy: -20.859
flat angles C4'-P-C4' energy: -30.516
flat angles P-C4'-P energy: -21.080
tors. eta vs tors. theta energy: -33.776
Dist. restrs. and SS energy: 1.720 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.552 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 450
Temperature: 1.350000
Total energy: -482.783623 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -482.783623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -482.910484 (E_RNA)
where:
Base-Base interactions energy: -356.145
where: short stacking energy: -136.439
Base-Backbone interact. energy: -0.298
local terms energy: -126.466840
where:
bonds (distance) C4'-P energy: -22.937
bonds (distance) P-C4' energy: -18.965
flat angles C4'-P-C4' energy: -26.948
flat angles P-C4'-P energy: -15.948
tors. eta vs tors. theta energy: -41.668
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: 1, replica: 6
=====================================
Write number: 451
Temperature: 0.900000
Total energy: -572.329234 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -572.329234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -572.609184 (E_RNA)
where:
Base-Base interactions energy: -399.974
where: short stacking energy: -162.038
Base-Backbone interact. energy: -0.000
local terms energy: -172.634321
where:
bonds (distance) C4'-P energy: -30.474
bonds (distance) P-C4' energy: -31.295
flat angles C4'-P-C4' energy: -32.281
flat angles P-C4'-P energy: -26.503
tors. eta vs tors. theta energy: -52.081
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: 4
=====================================
Write number: 451
Temperature: 0.950000
Total energy: -556.601811 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.601811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.907560 (E_RNA)
where:
Base-Base interactions energy: -390.781
where: short stacking energy: -154.217
Base-Backbone interact. energy: -0.057
local terms energy: -166.552650
where:
bonds (distance) C4'-P energy: -30.456
bonds (distance) P-C4' energy: -29.574
flat angles C4'-P-C4' energy: -34.333
flat angles P-C4'-P energy: -24.028
tors. eta vs tors. theta energy: -48.162
Dist. restrs. and SS energy: 0.306 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.483 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 451
Temperature: 1.000000
Total energy: -550.868980 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.868980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.031569 (E_RNA)
where:
Base-Base interactions energy: -389.830
where: short stacking energy: -160.120
Base-Backbone interact. energy: -0.012
local terms energy: -161.189702
where:
bonds (distance) C4'-P energy: -22.927
bonds (distance) P-C4' energy: -29.864
flat angles C4'-P-C4' energy: -32.014
flat angles P-C4'-P energy: -26.186
tors. eta vs tors. theta energy: -50.198
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: 1
=====================================
Write number: 451
Temperature: 1.050000
Total energy: -543.182161 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.182161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.294357 (E_RNA)
where:
Base-Base interactions energy: -380.357
where: short stacking energy: -149.502
Base-Backbone interact. energy: -0.580
local terms energy: -162.357193
where:
bonds (distance) C4'-P energy: -27.656
bonds (distance) P-C4' energy: -31.009
flat angles C4'-P-C4' energy: -31.513
flat angles P-C4'-P energy: -24.094
tors. eta vs tors. theta energy: -48.085
Dist. restrs. and SS energy: 0.112 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 451
Temperature: 1.100000
Total energy: -516.987125 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.987125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.150872 (E_RNA)
where:
Base-Base interactions energy: -380.295
where: short stacking energy: -141.527
Base-Backbone interact. energy: -0.245
local terms energy: -136.610991
where:
bonds (distance) C4'-P energy: -20.430
bonds (distance) P-C4' energy: -28.667
flat angles C4'-P-C4' energy: -25.722
flat angles P-C4'-P energy: -18.455
tors. eta vs tors. theta energy: -43.338
Dist. restrs. and SS energy: 0.164 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 451
Temperature: 1.150000
Total energy: -518.161350 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.161350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.474307 (E_RNA)
where:
Base-Base interactions energy: -374.699
where: short stacking energy: -145.323
Base-Backbone interact. energy: -0.003
local terms energy: -143.772725
where:
bonds (distance) C4'-P energy: -22.076
bonds (distance) P-C4' energy: -29.919
flat angles C4'-P-C4' energy: -26.174
flat angles P-C4'-P energy: -21.932
tors. eta vs tors. theta energy: -43.671
Dist. restrs. and SS energy: 0.313 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 451
Temperature: 1.200000
Total energy: -518.273403 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.273403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.459296 (E_RNA)
where:
Base-Base interactions energy: -371.235
where: short stacking energy: -143.871
Base-Backbone interact. energy: -0.004
local terms energy: -147.483404
where:
bonds (distance) C4'-P energy: -26.893
bonds (distance) P-C4' energy: -28.514
flat angles C4'-P-C4' energy: -28.313
flat angles P-C4'-P energy: -19.287
tors. eta vs tors. theta energy: -44.476
Dist. restrs. and SS energy: 0.186 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.263 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 451
Temperature: 1.250000
Total energy: -499.609110 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.609110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.928587 (E_RNA)
where:
Base-Base interactions energy: -373.700
where: short stacking energy: -145.433
Base-Backbone interact. energy: -0.040
local terms energy: -126.188658
where:
bonds (distance) C4'-P energy: -18.959
bonds (distance) P-C4' energy: -19.121
flat angles C4'-P-C4' energy: -26.028
flat angles P-C4'-P energy: -17.422
tors. eta vs tors. theta energy: -44.659
Dist. restrs. and SS energy: 0.319 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 451
Temperature: 1.300000
Total energy: -446.579325 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -446.579325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -453.037713 (E_RNA)
where:
Base-Base interactions energy: -319.822
where: short stacking energy: -120.476
Base-Backbone interact. energy: 1.569
local terms energy: -135.537119
where:
bonds (distance) C4'-P energy: -25.655
bonds (distance) P-C4' energy: -22.320
flat angles C4'-P-C4' energy: -25.114
flat angles P-C4'-P energy: -24.631
tors. eta vs tors. theta energy: -37.817
Dist. restrs. and SS energy: 6.458 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.753 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 451
Temperature: 1.350000
Total energy: -489.700105 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -489.700105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -490.063966 (E_RNA)
where:
Base-Base interactions energy: -355.526
where: short stacking energy: -137.639
Base-Backbone interact. energy: -0.085
local terms energy: -134.452347
where:
bonds (distance) C4'-P energy: -18.895
bonds (distance) P-C4' energy: -24.325
flat angles C4'-P-C4' energy: -29.318
flat angles P-C4'-P energy: -20.545
tors. eta vs tors. theta energy: -41.369
Dist. restrs. and SS energy: 0.364 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 452
Temperature: 0.900000
Total energy: -571.463936 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -571.463936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -571.508907 (E_RNA)
where:
Base-Base interactions energy: -407.022
where: short stacking energy: -164.176
Base-Backbone interact. energy: -0.211
local terms energy: -165.089470
where:
bonds (distance) C4'-P energy: -27.582
bonds (distance) P-C4' energy: -25.200
flat angles C4'-P-C4' energy: -34.692
flat angles P-C4'-P energy: -26.893
tors. eta vs tors. theta energy: -50.722
Dist. restrs. and SS energy: 0.045 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.813 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 452
Temperature: 0.950000
Total energy: -567.157332 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -567.157332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -567.361205 (E_RNA)
where:
Base-Base interactions energy: -395.158
where: short stacking energy: -160.353
Base-Backbone interact. energy: -0.000
local terms energy: -172.203139
where:
bonds (distance) C4'-P energy: -31.824
bonds (distance) P-C4' energy: -29.920
flat angles C4'-P-C4' energy: -32.904
flat angles P-C4'-P energy: -24.659
tors. eta vs tors. theta energy: -52.896
Dist. restrs. and SS energy: 0.204 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 452
Temperature: 1.000000
Total energy: -553.333220 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.333220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.826240 (E_RNA)
where:
Base-Base interactions energy: -398.764
where: short stacking energy: -156.632
Base-Backbone interact. energy: -0.003
local terms energy: -155.059685
where:
bonds (distance) C4'-P energy: -23.763
bonds (distance) P-C4' energy: -23.469
flat angles C4'-P-C4' energy: -34.462
flat angles P-C4'-P energy: -24.508
tors. eta vs tors. theta energy: -48.858
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: 1
=====================================
Write number: 452
Temperature: 1.050000
Total energy: -542.854043 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.854043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.079289 (E_RNA)
where:
Base-Base interactions energy: -386.159
where: short stacking energy: -150.812
Base-Backbone interact. energy: 0.302
local terms energy: -157.611316
where:
bonds (distance) C4'-P energy: -23.725
bonds (distance) P-C4' energy: -31.574
flat angles C4'-P-C4' energy: -34.254
flat angles P-C4'-P energy: -22.986
tors. eta vs tors. theta energy: -45.073
Dist. restrs. and SS energy: 0.225 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.389 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 452
Temperature: 1.100000
Total energy: -533.615069 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.615069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.843510 (E_RNA)
where:
Base-Base interactions energy: -389.942
where: short stacking energy: -156.609
Base-Backbone interact. energy: -0.010
local terms energy: -143.926541
where:
bonds (distance) C4'-P energy: -22.477
bonds (distance) P-C4' energy: -19.713
flat angles C4'-P-C4' energy: -30.159
flat angles P-C4'-P energy: -23.018
tors. eta vs tors. theta energy: -48.560
Dist. restrs. and SS energy: 0.228 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.035 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 452
Temperature: 1.150000
Total energy: -513.862036 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.862036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.061900 (E_RNA)
where:
Base-Base interactions energy: -376.174
where: short stacking energy: -145.141
Base-Backbone interact. energy: -0.002
local terms energy: -138.502153
where:
bonds (distance) C4'-P energy: -18.695
bonds (distance) P-C4' energy: -26.655
flat angles C4'-P-C4' energy: -30.923
flat angles P-C4'-P energy: -20.484
tors. eta vs tors. theta energy: -41.745
Dist. restrs. and SS energy: 0.200 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.616 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 452
Temperature: 1.200000
Total energy: -532.461967 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.461967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.525472 (E_RNA)
where:
Base-Base interactions energy: -380.856
where: short stacking energy: -146.637
Base-Backbone interact. energy: -0.008
local terms energy: -151.661445
where:
bonds (distance) C4'-P energy: -26.980
bonds (distance) P-C4' energy: -26.432
flat angles C4'-P-C4' energy: -29.325
flat angles P-C4'-P energy: -24.613
tors. eta vs tors. theta energy: -44.311
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: 8, replica: 3
=====================================
Write number: 452
Temperature: 1.250000
Total energy: -495.181752 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -495.181752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -495.993942 (E_RNA)
where:
Base-Base interactions energy: -367.119
where: short stacking energy: -144.502
Base-Backbone interact. energy: -0.251
local terms energy: -128.624363
where:
bonds (distance) C4'-P energy: -19.154
bonds (distance) P-C4' energy: -18.503
flat angles C4'-P-C4' energy: -27.070
flat angles P-C4'-P energy: -20.582
tors. eta vs tors. theta energy: -43.315
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: 2
=====================================
Write number: 452
Temperature: 1.300000
Total energy: -499.817471 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.817471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.407590 (E_RNA)
where:
Base-Base interactions energy: -368.577
where: short stacking energy: -149.171
Base-Backbone interact. energy: -0.005
local terms energy: -131.825237
where:
bonds (distance) C4'-P energy: -14.186
bonds (distance) P-C4' energy: -27.845
flat angles C4'-P-C4' energy: -29.247
flat angles P-C4'-P energy: -16.407
tors. eta vs tors. theta energy: -44.141
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: 8
=====================================
Write number: 452
Temperature: 1.350000
Total energy: -461.172154 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -461.172154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -461.590786 (E_RNA)
where:
Base-Base interactions energy: -343.399
where: short stacking energy: -127.272
Base-Backbone interact. energy: 1.128
local terms energy: -125.350021
where:
bonds (distance) C4'-P energy: -13.409
bonds (distance) P-C4' energy: -28.800
flat angles C4'-P-C4' energy: -31.528
flat angles P-C4'-P energy: -17.184
tors. eta vs tors. theta energy: -34.430
Dist. restrs. and SS energy: 0.419 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 6.030 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 453
Temperature: 0.900000
Total energy: -562.489177 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.489177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.764689 (E_RNA)
where:
Base-Base interactions energy: -396.877
where: short stacking energy: -157.850
Base-Backbone interact. energy: -0.003
local terms energy: -165.884947
where:
bonds (distance) C4'-P energy: -26.656
bonds (distance) P-C4' energy: -29.164
flat angles C4'-P-C4' energy: -32.540
flat angles P-C4'-P energy: -27.237
tors. eta vs tors. theta energy: -50.288
Dist. restrs. and SS energy: 0.276 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 453
Temperature: 0.950000
Total energy: -563.511709 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.511709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.714490 (E_RNA)
where:
Base-Base interactions energy: -392.083
where: short stacking energy: -157.879
Base-Backbone interact. energy: -0.001
local terms energy: -171.630142
where:
bonds (distance) C4'-P energy: -30.976
bonds (distance) P-C4' energy: -30.757
flat angles C4'-P-C4' energy: -29.556
flat angles P-C4'-P energy: -28.518
tors. eta vs tors. theta energy: -51.822
Dist. restrs. and SS energy: 0.203 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 453
Temperature: 1.000000
Total energy: -549.346101 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.346101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.653562 (E_RNA)
where:
Base-Base interactions energy: -396.069
where: short stacking energy: -158.192
Base-Backbone interact. energy: -0.005
local terms energy: -153.580080
where:
bonds (distance) C4'-P energy: -16.414
bonds (distance) P-C4' energy: -30.495
flat angles C4'-P-C4' energy: -33.202
flat angles P-C4'-P energy: -25.581
tors. eta vs tors. theta energy: -47.888
Dist. restrs. and SS energy: 0.307 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 453
Temperature: 1.050000
Total energy: -543.603586 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.603586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.848624 (E_RNA)
where:
Base-Base interactions energy: -388.635
where: short stacking energy: -153.011
Base-Backbone interact. energy: -0.002
local terms energy: -155.211805
where:
bonds (distance) C4'-P energy: -29.636
bonds (distance) P-C4' energy: -26.214
flat angles C4'-P-C4' energy: -27.688
flat angles P-C4'-P energy: -25.304
tors. eta vs tors. theta energy: -46.369
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: 1
=====================================
Write number: 453
Temperature: 1.100000
Total energy: -537.438490 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.438490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.553158 (E_RNA)
where:
Base-Base interactions energy: -387.191
where: short stacking energy: -155.852
Base-Backbone interact. energy: -0.582
local terms energy: -151.372545
where:
bonds (distance) C4'-P energy: -20.225
bonds (distance) P-C4' energy: -25.170
flat angles C4'-P-C4' energy: -33.886
flat angles P-C4'-P energy: -23.288
tors. eta vs tors. theta energy: -48.805
Dist. restrs. and SS energy: 0.115 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.592 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 453
Temperature: 1.150000
Total energy: -529.983032 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.983032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.489017 (E_RNA)
where:
Base-Base interactions energy: -384.243
where: short stacking energy: -148.615
Base-Backbone interact. energy: -0.003
local terms energy: -146.243069
where:
bonds (distance) C4'-P energy: -20.468
bonds (distance) P-C4' energy: -24.822
flat angles C4'-P-C4' energy: -30.584
flat angles P-C4'-P energy: -25.030
tors. eta vs tors. theta energy: -45.339
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: 9
=====================================
Write number: 453
Temperature: 1.200000
Total energy: -513.428719 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.428719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.535469 (E_RNA)
where:
Base-Base interactions energy: -369.253
where: short stacking energy: -139.367
Base-Backbone interact. energy: -0.012
local terms energy: -144.269820
where:
bonds (distance) C4'-P energy: -27.833
bonds (distance) P-C4' energy: -32.517
flat angles C4'-P-C4' energy: -23.078
flat angles P-C4'-P energy: -16.604
tors. eta vs tors. theta energy: -44.239
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: 2
=====================================
Write number: 453
Temperature: 1.250000
Total energy: -522.809583 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.809583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.249276 (E_RNA)
where:
Base-Base interactions energy: -374.843
where: short stacking energy: -149.845
Base-Backbone interact. energy: -0.002
local terms energy: -148.403882
where:
bonds (distance) C4'-P energy: -21.125
bonds (distance) P-C4' energy: -23.914
flat angles C4'-P-C4' energy: -30.819
flat angles P-C4'-P energy: -23.066
tors. eta vs tors. theta energy: -49.480
Dist. restrs. and SS energy: 0.440 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 453
Temperature: 1.300000
Total energy: -496.330271 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -496.330271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -496.813526 (E_RNA)
where:
Base-Base interactions energy: -358.967
where: short stacking energy: -137.542
Base-Backbone interact. energy: -0.069
local terms energy: -137.777712
where:
bonds (distance) C4'-P energy: -21.876
bonds (distance) P-C4' energy: -28.728
flat angles C4'-P-C4' energy: -26.435
flat angles P-C4'-P energy: -16.860
tors. eta vs tors. theta energy: -43.878
Dist. restrs. and SS energy: 0.483 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 453
Temperature: 1.350000
Total energy: -443.459921 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -443.459921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -446.575821 (E_RNA)
where:
Base-Base interactions energy: -320.927
where: short stacking energy: -116.690
Base-Backbone interact. energy: 2.713
local terms energy: -128.889188
where:
bonds (distance) C4'-P energy: -23.640
bonds (distance) P-C4' energy: -19.661
flat angles C4'-P-C4' energy: -26.229
flat angles P-C4'-P energy: -21.932
tors. eta vs tors. theta energy: -37.427
Dist. restrs. and SS energy: 3.116 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.527 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 454
Temperature: 0.900000
Total energy: -561.502429 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.502429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.754908 (E_RNA)
where:
Base-Base interactions energy: -402.552
where: short stacking energy: -164.609
Base-Backbone interact. energy: -0.004
local terms energy: -159.198918
where:
bonds (distance) C4'-P energy: -28.295
bonds (distance) P-C4' energy: -29.507
flat angles C4'-P-C4' energy: -33.678
flat angles P-C4'-P energy: -17.525
tors. eta vs tors. theta energy: -50.194
Dist. restrs. and SS energy: 0.252 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 454
Temperature: 0.950000
Total energy: -551.139741 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.139741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.485032 (E_RNA)
where:
Base-Base interactions energy: -394.971
where: short stacking energy: -158.086
Base-Backbone interact. energy: -0.004
local terms energy: -156.509465
where:
bonds (distance) C4'-P energy: -24.555
bonds (distance) P-C4' energy: -27.571
flat angles C4'-P-C4' energy: -34.331
flat angles P-C4'-P energy: -21.899
tors. eta vs tors. theta energy: -48.154
Dist. restrs. and SS energy: 0.345 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 454
Temperature: 1.000000
Total energy: -558.143498 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.143498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.242505 (E_RNA)
where:
Base-Base interactions energy: -404.819
where: short stacking energy: -159.217
Base-Backbone interact. energy: -0.002
local terms energy: -153.421466
where:
bonds (distance) C4'-P energy: -24.952
bonds (distance) P-C4' energy: -28.692
flat angles C4'-P-C4' energy: -26.753
flat angles P-C4'-P energy: -24.753
tors. eta vs tors. theta energy: -48.272
Dist. restrs. and SS energy: 0.099 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 454
Temperature: 1.050000
Total energy: -549.664929 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.664929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.894523 (E_RNA)
where:
Base-Base interactions energy: -394.999
where: short stacking energy: -160.025
Base-Backbone interact. energy: -0.001
local terms energy: -154.894624
where:
bonds (distance) C4'-P energy: -20.060
bonds (distance) P-C4' energy: -32.314
flat angles C4'-P-C4' energy: -31.414
flat angles P-C4'-P energy: -21.473
tors. eta vs tors. theta energy: -49.635
Dist. restrs. and SS energy: 0.230 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 454
Temperature: 1.100000
Total energy: -544.572023 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.572023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.985794 (E_RNA)
where:
Base-Base interactions energy: -386.723
where: short stacking energy: -154.805
Base-Backbone interact. energy: -0.416
local terms energy: -157.847543
where:
bonds (distance) C4'-P energy: -31.903
bonds (distance) P-C4' energy: -27.656
flat angles C4'-P-C4' energy: -29.333
flat angles P-C4'-P energy: -21.218
tors. eta vs tors. theta energy: -47.738
Dist. restrs. and SS energy: 0.414 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 454
Temperature: 1.150000
Total energy: -523.355181 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.355181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.704587 (E_RNA)
where:
Base-Base interactions energy: -375.344
where: short stacking energy: -145.729
Base-Backbone interact. energy: -0.026
local terms energy: -148.720471
where:
bonds (distance) C4'-P energy: -20.207
bonds (distance) P-C4' energy: -30.651
flat angles C4'-P-C4' energy: -32.983
flat angles P-C4'-P energy: -19.773
tors. eta vs tors. theta energy: -45.107
Dist. restrs. and SS energy: 0.349 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.386 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 454
Temperature: 1.200000
Total energy: -522.775679 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.775679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.892669 (E_RNA)
where:
Base-Base interactions energy: -368.120
where: short stacking energy: -136.221
Base-Backbone interact. energy: 0.325
local terms energy: -155.097338
where:
bonds (distance) C4'-P energy: -25.134
bonds (distance) P-C4' energy: -33.067
flat angles C4'-P-C4' energy: -31.291
flat angles P-C4'-P energy: -23.073
tors. eta vs tors. theta energy: -42.533
Dist. restrs. and SS energy: 0.117 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 454
Temperature: 1.250000
Total energy: -517.502253 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.502253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.121803 (E_RNA)
where:
Base-Base interactions energy: -368.598
where: short stacking energy: -146.399
Base-Backbone interact. energy: -0.462
local terms energy: -149.061528
where:
bonds (distance) C4'-P energy: -24.199
bonds (distance) P-C4' energy: -24.116
flat angles C4'-P-C4' energy: -30.685
flat angles P-C4'-P energy: -21.186
tors. eta vs tors. theta energy: -48.876
Dist. restrs. and SS energy: 0.620 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 454
Temperature: 1.300000
Total energy: -450.945913 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -450.945913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -455.067180 (E_RNA)
where:
Base-Base interactions energy: -328.758
where: short stacking energy: -121.937
Base-Backbone interact. energy: 1.681
local terms energy: -127.990007
where:
bonds (distance) C4'-P energy: -17.803
bonds (distance) P-C4' energy: -23.647
flat angles C4'-P-C4' energy: -29.265
flat angles P-C4'-P energy: -23.253
tors. eta vs tors. theta energy: -34.021
Dist. restrs. and SS energy: 4.121 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 454
Temperature: 1.350000
Total energy: -486.208263 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -486.208263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -487.204054 (E_RNA)
where:
Base-Base interactions energy: -352.843
where: short stacking energy: -137.840
Base-Backbone interact. energy: -0.045
local terms energy: -134.316603
where:
bonds (distance) C4'-P energy: -23.962
bonds (distance) P-C4' energy: -21.805
flat angles C4'-P-C4' energy: -27.475
flat angles P-C4'-P energy: -17.903
tors. eta vs tors. theta energy: -43.172
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: 455
Temperature: 0.900000
Total energy: -558.353996 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.353996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.533697 (E_RNA)
where:
Base-Base interactions energy: -399.478
where: short stacking energy: -156.901
Base-Backbone interact. energy: -0.001
local terms energy: -159.054681
where:
bonds (distance) C4'-P energy: -29.361
bonds (distance) P-C4' energy: -26.035
flat angles C4'-P-C4' energy: -32.548
flat angles P-C4'-P energy: -23.840
tors. eta vs tors. theta energy: -47.271
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: 6
=====================================
Write number: 455
Temperature: 0.950000
Total energy: -552.474211 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.474211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.781765 (E_RNA)
where:
Base-Base interactions energy: -388.345
where: short stacking energy: -148.925
Base-Backbone interact. energy: -0.000
local terms energy: -164.436404
where:
bonds (distance) C4'-P energy: -28.658
bonds (distance) P-C4' energy: -26.343
flat angles C4'-P-C4' energy: -37.040
flat angles P-C4'-P energy: -26.960
tors. eta vs tors. theta energy: -45.436
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: 5
=====================================
Write number: 455
Temperature: 1.000000
Total energy: -549.404704 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.404704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.879279 (E_RNA)
where:
Base-Base interactions energy: -388.755
where: short stacking energy: -159.984
Base-Backbone interact. energy: -0.003
local terms energy: -161.121398
where:
bonds (distance) C4'-P energy: -27.522
bonds (distance) P-C4' energy: -26.581
flat angles C4'-P-C4' energy: -32.399
flat angles P-C4'-P energy: -25.847
tors. eta vs tors. theta energy: -48.772
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: 7
=====================================
Write number: 455
Temperature: 1.050000
Total energy: -539.378644 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.378644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.750376 (E_RNA)
where:
Base-Base interactions energy: -377.946
where: short stacking energy: -150.197
Base-Backbone interact. energy: -0.060
local terms energy: -161.744556
where:
bonds (distance) C4'-P energy: -24.587
bonds (distance) P-C4' energy: -30.699
flat angles C4'-P-C4' energy: -34.179
flat angles P-C4'-P energy: -23.669
tors. eta vs tors. theta energy: -48.611
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: 10
=====================================
Write number: 455
Temperature: 1.100000
Total energy: -532.488780 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.488780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.058209 (E_RNA)
where:
Base-Base interactions energy: -383.943
where: short stacking energy: -150.217
Base-Backbone interact. energy: -0.008
local terms energy: -149.107430
where:
bonds (distance) C4'-P energy: -26.954
bonds (distance) P-C4' energy: -24.499
flat angles C4'-P-C4' energy: -27.787
flat angles P-C4'-P energy: -24.095
tors. eta vs tors. theta energy: -45.772
Dist. restrs. and SS energy: 0.569 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 455
Temperature: 1.150000
Total energy: -528.325714 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.325714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.872228 (E_RNA)
where:
Base-Base interactions energy: -380.875
where: short stacking energy: -153.385
Base-Backbone interact. energy: -0.026
local terms energy: -147.972010
where:
bonds (distance) C4'-P energy: -26.363
bonds (distance) P-C4' energy: -21.618
flat angles C4'-P-C4' energy: -33.632
flat angles P-C4'-P energy: -18.780
tors. eta vs tors. theta energy: -47.579
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: 9
=====================================
Write number: 455
Temperature: 1.200000
Total energy: -503.135955 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.135955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.455341 (E_RNA)
where:
Base-Base interactions energy: -358.889
where: short stacking energy: -138.285
Base-Backbone interact. energy: -0.187
local terms energy: -144.378581
where:
bonds (distance) C4'-P energy: -24.999
bonds (distance) P-C4' energy: -23.437
flat angles C4'-P-C4' energy: -31.943
flat angles P-C4'-P energy: -21.733
tors. eta vs tors. theta energy: -42.266
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: 2
=====================================
Write number: 455
Temperature: 1.250000
Total energy: -500.223960 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.223960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.052569 (E_RNA)
where:
Base-Base interactions energy: -354.956
where: short stacking energy: -137.908
Base-Backbone interact. energy: -0.138
local terms energy: -145.958921
where:
bonds (distance) C4'-P energy: -32.676
bonds (distance) P-C4' energy: -23.697
flat angles C4'-P-C4' energy: -25.570
flat angles P-C4'-P energy: -18.577
tors. eta vs tors. theta energy: -45.439
Dist. restrs. and SS energy: 0.829 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 455
Temperature: 1.300000
Total energy: -445.893971 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -445.893971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -447.149628 (E_RNA)
where:
Base-Base interactions energy: -333.174
where: short stacking energy: -117.062
Base-Backbone interact. energy: 0.129
local terms energy: -114.104283
where:
bonds (distance) C4'-P energy: -19.031
bonds (distance) P-C4' energy: -24.650
flat angles C4'-P-C4' energy: -21.959
flat angles P-C4'-P energy: -16.090
tors. eta vs tors. theta energy: -32.374
Dist. restrs. and SS energy: 1.256 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 455
Temperature: 1.350000
Total energy: -483.464772 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -483.464772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -483.744292 (E_RNA)
where:
Base-Base interactions energy: -363.693
where: short stacking energy: -141.485
Base-Backbone interact. energy: -0.017
local terms energy: -120.034954
where:
bonds (distance) C4'-P energy: -19.353
bonds (distance) P-C4' energy: -15.523
flat angles C4'-P-C4' energy: -25.115
flat angles P-C4'-P energy: -14.446
tors. eta vs tors. theta energy: -45.598
Dist. restrs. and SS energy: 0.280 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 456
Temperature: 0.900000
Total energy: -562.864966 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.864966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.144006 (E_RNA)
where:
Base-Base interactions energy: -401.415
where: short stacking energy: -161.962
Base-Backbone interact. energy: -0.002
local terms energy: -162.388379
where:
bonds (distance) C4'-P energy: -27.759
bonds (distance) P-C4' energy: -33.235
flat angles C4'-P-C4' energy: -27.057
flat angles P-C4'-P energy: -26.302
tors. eta vs tors. theta energy: -48.035
Dist. restrs. and SS energy: 0.279 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.661 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 456
Temperature: 0.950000
Total energy: -550.319823 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.319823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.474756 (E_RNA)
where:
Base-Base interactions energy: -396.903
where: short stacking energy: -157.809
Base-Backbone interact. energy: -0.001
local terms energy: -153.570558
where:
bonds (distance) C4'-P energy: -26.462
bonds (distance) P-C4' energy: -27.095
flat angles C4'-P-C4' energy: -30.619
flat angles P-C4'-P energy: -22.477
tors. eta vs tors. theta energy: -46.918
Dist. restrs. and SS energy: 0.155 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 456
Temperature: 1.000000
Total energy: -551.078939 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.078939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.292835 (E_RNA)
where:
Base-Base interactions energy: -397.809
where: short stacking energy: -158.265
Base-Backbone interact. energy: -0.002
local terms energy: -153.862173
where:
bonds (distance) C4'-P energy: -23.332
bonds (distance) P-C4' energy: -30.717
flat angles C4'-P-C4' energy: -29.339
flat angles P-C4'-P energy: -21.889
tors. eta vs tors. theta energy: -48.584
Dist. restrs. and SS energy: 0.214 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.381 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 456
Temperature: 1.050000
Total energy: -542.173494 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.173494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.843122 (E_RNA)
where:
Base-Base interactions energy: -389.039
where: short stacking energy: -158.849
Base-Backbone interact. energy: -0.001
local terms energy: -153.803328
where:
bonds (distance) C4'-P energy: -21.773
bonds (distance) P-C4' energy: -28.048
flat angles C4'-P-C4' energy: -32.263
flat angles P-C4'-P energy: -25.716
tors. eta vs tors. theta energy: -46.004
Dist. restrs. and SS energy: 0.670 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 456
Temperature: 1.100000
Total energy: -531.369036 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.369036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.763833 (E_RNA)
where:
Base-Base interactions energy: -386.611
where: short stacking energy: -148.876
Base-Backbone interact. energy: -0.054
local terms energy: -145.098576
where:
bonds (distance) C4'-P energy: -24.558
bonds (distance) P-C4' energy: -25.387
flat angles C4'-P-C4' energy: -26.977
flat angles P-C4'-P energy: -21.039
tors. eta vs tors. theta energy: -47.137
Dist. restrs. and SS energy: 0.395 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 456
Temperature: 1.150000
Total energy: -522.227968 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.227968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.301265 (E_RNA)
where:
Base-Base interactions energy: -371.561
where: short stacking energy: -142.336
Base-Backbone interact. energy: -0.010
local terms energy: -150.729722
where:
bonds (distance) C4'-P energy: -26.338
bonds (distance) P-C4' energy: -28.400
flat angles C4'-P-C4' energy: -30.420
flat angles P-C4'-P energy: -20.727
tors. eta vs tors. theta energy: -44.845
Dist. restrs. and SS energy: 0.073 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 456
Temperature: 1.200000
Total energy: -518.912645 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.912645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.002375 (E_RNA)
where:
Base-Base interactions energy: -379.384
where: short stacking energy: -150.137
Base-Backbone interact. energy: -0.001
local terms energy: -139.617564
where:
bonds (distance) C4'-P energy: -17.237
bonds (distance) P-C4' energy: -27.983
flat angles C4'-P-C4' energy: -25.518
flat angles P-C4'-P energy: -20.786
tors. eta vs tors. theta energy: -48.094
Dist. restrs. and SS energy: 0.090 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 456
Temperature: 1.250000
Total energy: -492.868411 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -492.868411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -493.475162 (E_RNA)
where:
Base-Base interactions energy: -359.403
where: short stacking energy: -134.613
Base-Backbone interact. energy: -0.150
local terms energy: -133.922194
where:
bonds (distance) C4'-P energy: -23.195
bonds (distance) P-C4' energy: -23.754
flat angles C4'-P-C4' energy: -26.045
flat angles P-C4'-P energy: -19.931
tors. eta vs tors. theta energy: -40.998
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: 3
=====================================
Write number: 456
Temperature: 1.300000
Total energy: -500.793792 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.793792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.030008 (E_RNA)
where:
Base-Base interactions energy: -359.649
where: short stacking energy: -139.105
Base-Backbone interact. energy: -0.822
local terms energy: -140.559016
where:
bonds (distance) C4'-P energy: -28.879
bonds (distance) P-C4' energy: -25.766
flat angles C4'-P-C4' energy: -23.309
flat angles P-C4'-P energy: -23.277
tors. eta vs tors. theta energy: -39.328
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: 10, replica: 8
=====================================
Write number: 456
Temperature: 1.350000
Total energy: -432.448053 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -432.448053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -434.307307 (E_RNA)
where:
Base-Base interactions energy: -329.404
where: short stacking energy: -119.469
Base-Backbone interact. energy: 2.513
local terms energy: -111.185638
where:
bonds (distance) C4'-P energy: -23.487
bonds (distance) P-C4' energy: -18.638
flat angles C4'-P-C4' energy: -17.658
flat angles P-C4'-P energy: -19.833
tors. eta vs tors. theta energy: -31.570
Dist. restrs. and SS energy: 1.859 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.769 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 457
Temperature: 0.900000
Total energy: -557.331567 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.331567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.467790 (E_RNA)
where:
Base-Base interactions energy: -394.791
where: short stacking energy: -156.570
Base-Backbone interact. energy: -0.026
local terms energy: -162.650997
where:
bonds (distance) C4'-P energy: -33.174
bonds (distance) P-C4' energy: -26.770
flat angles C4'-P-C4' energy: -32.222
flat angles P-C4'-P energy: -22.657
tors. eta vs tors. theta energy: -47.829
Dist. restrs. and SS energy: 0.136 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 457
Temperature: 0.950000
Total energy: -558.507976 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.507976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.659954 (E_RNA)
where:
Base-Base interactions energy: -403.861
where: short stacking energy: -159.504
Base-Backbone interact. energy: -0.001
local terms energy: -154.798054
where:
bonds (distance) C4'-P energy: -27.022
bonds (distance) P-C4' energy: -26.944
flat angles C4'-P-C4' energy: -32.245
flat angles P-C4'-P energy: -18.311
tors. eta vs tors. theta energy: -50.277
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: 4
=====================================
Write number: 457
Temperature: 1.000000
Total energy: -539.643142 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.643142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.026870 (E_RNA)
where:
Base-Base interactions energy: -384.899
where: short stacking energy: -151.516
Base-Backbone interact. energy: -0.003
local terms energy: -155.124700
where:
bonds (distance) C4'-P energy: -24.932
bonds (distance) P-C4' energy: -27.758
flat angles C4'-P-C4' energy: -31.695
flat angles P-C4'-P energy: -23.040
tors. eta vs tors. theta energy: -47.700
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: 7
=====================================
Write number: 457
Temperature: 1.050000
Total energy: -546.943787 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.943787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.112624 (E_RNA)
where:
Base-Base interactions energy: -390.461
where: short stacking energy: -148.717
Base-Backbone interact. energy: -0.001
local terms energy: -156.650801
where:
bonds (distance) C4'-P energy: -26.924
bonds (distance) P-C4' energy: -25.314
flat angles C4'-P-C4' energy: -34.325
flat angles P-C4'-P energy: -21.362
tors. eta vs tors. theta energy: -48.726
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: 5, replica: 1
=====================================
Write number: 457
Temperature: 1.100000
Total energy: -530.330768 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.330768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.749968 (E_RNA)
where:
Base-Base interactions energy: -373.523
where: short stacking energy: -148.537
Base-Backbone interact. energy: -0.059
local terms energy: -157.167953
where:
bonds (distance) C4'-P energy: -26.169
bonds (distance) P-C4' energy: -32.186
flat angles C4'-P-C4' energy: -28.826
flat angles P-C4'-P energy: -22.427
tors. eta vs tors. theta energy: -47.561
Dist. restrs. and SS energy: 0.419 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 457
Temperature: 1.150000
Total energy: -525.692804 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.692804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.000041 (E_RNA)
where:
Base-Base interactions energy: -387.853
where: short stacking energy: -151.235
Base-Backbone interact. energy: -0.032
local terms energy: -139.683932
where:
bonds (distance) C4'-P energy: -22.719
bonds (distance) P-C4' energy: -16.706
flat angles C4'-P-C4' energy: -31.247
flat angles P-C4'-P energy: -25.234
tors. eta vs tors. theta energy: -43.778
Dist. restrs. and SS energy: 0.307 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.569 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 457
Temperature: 1.200000
Total energy: -503.541809 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.541809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.970327 (E_RNA)
where:
Base-Base interactions energy: -367.943
where: short stacking energy: -138.034
Base-Backbone interact. energy: 0.072
local terms energy: -136.100242
where:
bonds (distance) C4'-P energy: -19.429
bonds (distance) P-C4' energy: -24.174
flat angles C4'-P-C4' energy: -26.737
flat angles P-C4'-P energy: -21.228
tors. eta vs tors. theta energy: -44.533
Dist. restrs. and SS energy: 0.429 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 457
Temperature: 1.250000
Total energy: -496.194244 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -496.194244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -496.837566 (E_RNA)
where:
Base-Base interactions energy: -363.518
where: short stacking energy: -144.602
Base-Backbone interact. energy: 0.738
local terms energy: -134.057240
where:
bonds (distance) C4'-P energy: -18.977
bonds (distance) P-C4' energy: -19.893
flat angles C4'-P-C4' energy: -30.138
flat angles P-C4'-P energy: -21.042
tors. eta vs tors. theta energy: -44.007
Dist. restrs. and SS energy: 0.643 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 457
Temperature: 1.300000
Total energy: -474.438197 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -474.438197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -474.660152 (E_RNA)
where:
Base-Base interactions energy: -346.373
where: short stacking energy: -124.758
Base-Backbone interact. energy: -0.456
local terms energy: -127.830614
where:
bonds (distance) C4'-P energy: -23.966
bonds (distance) P-C4' energy: -23.654
flat angles C4'-P-C4' energy: -23.545
flat angles P-C4'-P energy: -17.419
tors. eta vs tors. theta energy: -39.247
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: 8
=====================================
Write number: 457
Temperature: 1.350000
Total energy: -449.363471 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -449.363471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -453.653389 (E_RNA)
where:
Base-Base interactions energy: -331.139
where: short stacking energy: -118.076
Base-Backbone interact. energy: 2.506
local terms energy: -125.020137
where:
bonds (distance) C4'-P energy: -17.618
bonds (distance) P-C4' energy: -24.671
flat angles C4'-P-C4' energy: -27.292
flat angles P-C4'-P energy: -20.731
tors. eta vs tors. theta energy: -34.709
Dist. restrs. and SS energy: 4.290 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 458
Temperature: 0.900000
Total energy: -564.470572 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -564.470572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -564.678267 (E_RNA)
where:
Base-Base interactions energy: -397.909
where: short stacking energy: -159.526
Base-Backbone interact. energy: -0.267
local terms energy: -166.502094
where:
bonds (distance) C4'-P energy: -29.558
bonds (distance) P-C4' energy: -27.775
flat angles C4'-P-C4' energy: -32.920
flat angles P-C4'-P energy: -24.769
tors. eta vs tors. theta energy: -51.480
Dist. restrs. and SS energy: 0.208 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 458
Temperature: 0.950000
Total energy: -560.523621 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.523621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.968723 (E_RNA)
where:
Base-Base interactions energy: -408.617
where: short stacking energy: -163.386
Base-Backbone interact. energy: -0.004
local terms energy: -152.347011
where:
bonds (distance) C4'-P energy: -22.558
bonds (distance) P-C4' energy: -30.174
flat angles C4'-P-C4' energy: -29.693
flat angles P-C4'-P energy: -22.190
tors. eta vs tors. theta energy: -47.732
Dist. restrs. and SS energy: 0.445 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 458
Temperature: 1.000000
Total energy: -554.412064 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.412064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.580972 (E_RNA)
where:
Base-Base interactions energy: -394.045
where: short stacking energy: -151.281
Base-Backbone interact. energy: -0.000
local terms energy: -160.536150
where:
bonds (distance) C4'-P energy: -28.664
bonds (distance) P-C4' energy: -22.398
flat angles C4'-P-C4' energy: -34.857
flat angles P-C4'-P energy: -27.516
tors. eta vs tors. theta energy: -47.101
Dist. restrs. and SS energy: 0.169 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 458
Temperature: 1.050000
Total energy: -541.212653 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.212653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.262177 (E_RNA)
where:
Base-Base interactions energy: -388.940
where: short stacking energy: -154.385
Base-Backbone interact. energy: -0.004
local terms energy: -152.318584
where:
bonds (distance) C4'-P energy: -24.981
bonds (distance) P-C4' energy: -23.323
flat angles C4'-P-C4' energy: -32.818
flat angles P-C4'-P energy: -21.998
tors. eta vs tors. theta energy: -49.200
Dist. restrs. and SS energy: 0.050 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 458
Temperature: 1.100000
Total energy: -536.750348 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.750348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.379550 (E_RNA)
where:
Base-Base interactions energy: -384.863
where: short stacking energy: -143.941
Base-Backbone interact. energy: -0.125
local terms energy: -152.391964
where:
bonds (distance) C4'-P energy: -30.979
bonds (distance) P-C4' energy: -21.583
flat angles C4'-P-C4' energy: -30.651
flat angles P-C4'-P energy: -26.937
tors. eta vs tors. theta energy: -42.242
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: 458
Temperature: 1.150000
Total energy: -515.032286 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.032286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.779064 (E_RNA)
where:
Base-Base interactions energy: -369.841
where: short stacking energy: -140.567
Base-Backbone interact. energy: -0.761
local terms energy: -145.176989
where:
bonds (distance) C4'-P energy: -17.337
bonds (distance) P-C4' energy: -29.908
flat angles C4'-P-C4' energy: -30.917
flat angles P-C4'-P energy: -22.308
tors. eta vs tors. theta energy: -44.706
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: 2
=====================================
Write number: 458
Temperature: 1.200000
Total energy: -504.807280 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.807280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.059574 (E_RNA)
where:
Base-Base interactions energy: -368.443
where: short stacking energy: -138.165
Base-Backbone interact. energy: -0.002
local terms energy: -136.613678
where:
bonds (distance) C4'-P energy: -18.973
bonds (distance) P-C4' energy: -24.612
flat angles C4'-P-C4' energy: -26.028
flat angles P-C4'-P energy: -21.995
tors. eta vs tors. theta energy: -45.007
Dist. restrs. and SS energy: 0.252 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 458
Temperature: 1.250000
Total energy: -504.853325 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.853325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.544064 (E_RNA)
where:
Base-Base interactions energy: -353.297
where: short stacking energy: -139.867
Base-Backbone interact. energy: -0.013
local terms energy: -152.234392
where:
bonds (distance) C4'-P energy: -25.623
bonds (distance) P-C4' energy: -27.140
flat angles C4'-P-C4' energy: -31.690
flat angles P-C4'-P energy: -20.784
tors. eta vs tors. theta energy: -46.998
Dist. restrs. and SS energy: 0.691 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 458
Temperature: 1.300000
Total energy: -460.957117 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -460.957117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -461.907589 (E_RNA)
where:
Base-Base interactions energy: -345.896
where: short stacking energy: -128.828
Base-Backbone interact. energy: 0.779
local terms energy: -117.451708
where:
bonds (distance) C4'-P energy: -11.957
bonds (distance) P-C4' energy: -23.869
flat angles C4'-P-C4' energy: -28.428
flat angles P-C4'-P energy: -14.663
tors. eta vs tors. theta energy: -38.534
Dist. restrs. and SS energy: 0.950 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.661 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 458
Temperature: 1.350000
Total energy: -478.411521 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -478.411521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -479.509448 (E_RNA)
where:
Base-Base interactions energy: -349.132
where: short stacking energy: -135.061
Base-Backbone interact. energy: -0.033
local terms energy: -130.344886
where:
bonds (distance) C4'-P energy: -18.058
bonds (distance) P-C4' energy: -23.761
flat angles C4'-P-C4' energy: -25.033
flat angles P-C4'-P energy: -21.679
tors. eta vs tors. theta energy: -41.813
Dist. restrs. and SS energy: 1.098 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 459
Temperature: 0.900000
Total energy: -560.447118 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.447118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.792022 (E_RNA)
where:
Base-Base interactions energy: -394.724
where: short stacking energy: -156.996
Base-Backbone interact. energy: -0.014
local terms energy: -166.054017
where:
bonds (distance) C4'-P energy: -27.321
bonds (distance) P-C4' energy: -30.067
flat angles C4'-P-C4' energy: -30.688
flat angles P-C4'-P energy: -27.710
tors. eta vs tors. theta energy: -50.267
Dist. restrs. and SS energy: 0.345 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 459
Temperature: 0.950000
Total energy: -556.875250 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.875250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.208743 (E_RNA)
where:
Base-Base interactions energy: -398.049
where: short stacking energy: -155.259
Base-Backbone interact. energy: -0.001
local terms energy: -159.158084
where:
bonds (distance) C4'-P energy: -31.021
bonds (distance) P-C4' energy: -24.268
flat angles C4'-P-C4' energy: -33.508
flat angles P-C4'-P energy: -21.574
tors. eta vs tors. theta energy: -48.788
Dist. restrs. and SS energy: 0.333 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 459
Temperature: 1.000000
Total energy: -549.392311 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.392311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.671628 (E_RNA)
where:
Base-Base interactions energy: -395.636
where: short stacking energy: -156.625
Base-Backbone interact. energy: -0.002
local terms energy: -154.034222
where:
bonds (distance) C4'-P energy: -29.874
bonds (distance) P-C4' energy: -22.709
flat angles C4'-P-C4' energy: -26.854
flat angles P-C4'-P energy: -22.938
tors. eta vs tors. theta energy: -51.659
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: 4
=====================================
Write number: 459
Temperature: 1.050000
Total energy: -539.693130 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.693130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.006376 (E_RNA)
where:
Base-Base interactions energy: -385.349
where: short stacking energy: -154.971
Base-Backbone interact. energy: -0.002
local terms energy: -154.655622
where:
bonds (distance) C4'-P energy: -21.857
bonds (distance) P-C4' energy: -28.514
flat angles C4'-P-C4' energy: -32.604
flat angles P-C4'-P energy: -24.649
tors. eta vs tors. theta energy: -47.031
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: 10
=====================================
Write number: 459
Temperature: 1.100000
Total energy: -534.105572 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.105572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.477694 (E_RNA)
where:
Base-Base interactions energy: -386.396
where: short stacking energy: -148.783
Base-Backbone interact. energy: -0.019
local terms energy: -148.062545
where:
bonds (distance) C4'-P energy: -26.563
bonds (distance) P-C4' energy: -20.845
flat angles C4'-P-C4' energy: -33.473
flat angles P-C4'-P energy: -21.518
tors. eta vs tors. theta energy: -45.664
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: 459
Temperature: 1.150000
Total energy: -523.086944 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.086944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.242798 (E_RNA)
where:
Base-Base interactions energy: -375.783
where: short stacking energy: -139.419
Base-Backbone interact. energy: 0.995
local terms energy: -148.455315
where:
bonds (distance) C4'-P energy: -21.957
bonds (distance) P-C4' energy: -24.084
flat angles C4'-P-C4' energy: -33.692
flat angles P-C4'-P energy: -23.264
tors. eta vs tors. theta energy: -45.458
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: 2
=====================================
Write number: 459
Temperature: 1.200000
Total energy: -505.274405 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.274405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.864585 (E_RNA)
where:
Base-Base interactions energy: -355.743
where: short stacking energy: -137.582
Base-Backbone interact. energy: -0.801
local terms energy: -149.320252
where:
bonds (distance) C4'-P energy: -24.611
bonds (distance) P-C4' energy: -29.889
flat angles C4'-P-C4' energy: -25.281
flat angles P-C4'-P energy: -24.041
tors. eta vs tors. theta energy: -45.499
Dist. restrs. and SS energy: 0.590 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 459
Temperature: 1.250000
Total energy: -467.656044 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -467.656044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -469.995197 (E_RNA)
where:
Base-Base interactions energy: -341.105
where: short stacking energy: -134.152
Base-Backbone interact. energy: -0.066
local terms energy: -130.023888
where:
bonds (distance) C4'-P energy: -16.164
bonds (distance) P-C4' energy: -30.838
flat angles C4'-P-C4' energy: -28.527
flat angles P-C4'-P energy: -16.390
tors. eta vs tors. theta energy: -38.105
Dist. restrs. and SS energy: 2.339 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.200 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 459
Temperature: 1.300000
Total energy: -502.122443 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.122443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.686510 (E_RNA)
where:
Base-Base interactions energy: -362.008
where: short stacking energy: -142.322
Base-Backbone interact. energy: 0.310
local terms energy: -140.988683
where:
bonds (distance) C4'-P energy: -23.246
bonds (distance) P-C4' energy: -27.920
flat angles C4'-P-C4' energy: -25.372
flat angles P-C4'-P energy: -21.294
tors. eta vs tors. theta energy: -43.157
Dist. restrs. and SS energy: 0.564 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 459
Temperature: 1.350000
Total energy: -475.679727 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -475.679727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -476.457744 (E_RNA)
where:
Base-Base interactions energy: -351.322
where: short stacking energy: -137.522
Base-Backbone interact. energy: -0.145
local terms energy: -124.990457
where:
bonds (distance) C4'-P energy: -19.205
bonds (distance) P-C4' energy: -24.137
flat angles C4'-P-C4' energy: -19.022
flat angles P-C4'-P energy: -20.535
tors. eta vs tors. theta energy: -42.091
Dist. restrs. and SS energy: 0.778 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 460
Temperature: 0.900000
Total energy: -573.044836 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -573.044836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -573.452313 (E_RNA)
where:
Base-Base interactions energy: -405.287
where: short stacking energy: -168.064
Base-Backbone interact. energy: -0.001
local terms energy: -168.164262
where:
bonds (distance) C4'-P energy: -29.042
bonds (distance) P-C4' energy: -27.054
flat angles C4'-P-C4' energy: -32.572
flat angles P-C4'-P energy: -27.718
tors. eta vs tors. theta energy: -51.779
Dist. restrs. and SS energy: 0.407 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 460
Temperature: 0.950000
Total energy: -556.310700 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.310700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.531494 (E_RNA)
where:
Base-Base interactions energy: -391.985
where: short stacking energy: -147.862
Base-Backbone interact. energy: -0.001
local terms energy: -164.545850
where:
bonds (distance) C4'-P energy: -26.553
bonds (distance) P-C4' energy: -28.985
flat angles C4'-P-C4' energy: -34.313
flat angles P-C4'-P energy: -26.886
tors. eta vs tors. theta energy: -47.810
Dist. restrs. and SS energy: 0.221 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 460
Temperature: 1.000000
Total energy: -553.188526 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.188526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.523390 (E_RNA)
where:
Base-Base interactions energy: -390.502
where: short stacking energy: -157.919
Base-Backbone interact. energy: -0.415
local terms energy: -162.606579
where:
bonds (distance) C4'-P energy: -27.750
bonds (distance) P-C4' energy: -25.946
flat angles C4'-P-C4' energy: -36.190
flat angles P-C4'-P energy: -23.039
tors. eta vs tors. theta energy: -49.682
Dist. restrs. and SS energy: 0.335 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 460
Temperature: 1.050000
Total energy: -532.405331 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.405331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.720822 (E_RNA)
where:
Base-Base interactions energy: -387.032
where: short stacking energy: -151.433
Base-Backbone interact. energy: -0.575
local terms energy: -145.113060
where:
bonds (distance) C4'-P energy: -23.873
bonds (distance) P-C4' energy: -20.962
flat angles C4'-P-C4' energy: -32.560
flat angles P-C4'-P energy: -22.152
tors. eta vs tors. theta energy: -45.566
Dist. restrs. and SS energy: 0.315 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 460
Temperature: 1.100000
Total energy: -530.015646 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.015646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.558274 (E_RNA)
where:
Base-Base interactions energy: -379.096
where: short stacking energy: -149.439
Base-Backbone interact. energy: -0.218
local terms energy: -151.244304
where:
bonds (distance) C4'-P energy: -23.171
bonds (distance) P-C4' energy: -24.201
flat angles C4'-P-C4' energy: -33.327
flat angles P-C4'-P energy: -23.779
tors. eta vs tors. theta energy: -46.765
Dist. restrs. and SS energy: 0.543 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 460
Temperature: 1.150000
Total energy: -511.170744 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.170744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.812312 (E_RNA)
where:
Base-Base interactions energy: -370.328
where: short stacking energy: -148.181
Base-Backbone interact. energy: -0.001
local terms energy: -141.540931
where:
bonds (distance) C4'-P energy: -21.130
bonds (distance) P-C4' energy: -31.064
flat angles C4'-P-C4' energy: -28.842
flat angles P-C4'-P energy: -17.933
tors. eta vs tors. theta energy: -42.572
Dist. restrs. and SS energy: 0.642 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.057 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 460
Temperature: 1.200000
Total energy: -532.243873 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.243873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.304261 (E_RNA)
where:
Base-Base interactions energy: -388.170
where: short stacking energy: -152.026
Base-Backbone interact. energy: -0.050
local terms energy: -145.249898
where:
bonds (distance) C4'-P energy: -21.983
bonds (distance) P-C4' energy: -25.926
flat angles C4'-P-C4' energy: -32.300
flat angles P-C4'-P energy: -16.545
tors. eta vs tors. theta energy: -48.496
Dist. restrs. and SS energy: 0.060 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.166 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 460
Temperature: 1.250000
Total energy: -463.147927 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -463.147927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -467.391205 (E_RNA)
where:
Base-Base interactions energy: -340.507
where: short stacking energy: -127.837
Base-Backbone interact. energy: 1.340
local terms energy: -129.922909
where:
bonds (distance) C4'-P energy: -23.391
bonds (distance) P-C4' energy: -24.355
flat angles C4'-P-C4' energy: -26.965
flat angles P-C4'-P energy: -20.202
tors. eta vs tors. theta energy: -35.009
Dist. restrs. and SS energy: 4.243 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.698 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 460
Temperature: 1.300000
Total energy: -504.416584 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.416584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.002613 (E_RNA)
where:
Base-Base interactions energy: -368.434
where: short stacking energy: -142.336
Base-Backbone interact. energy: -0.001
local terms energy: -136.567543
where:
bonds (distance) C4'-P energy: -20.539
bonds (distance) P-C4' energy: -24.128
flat angles C4'-P-C4' energy: -25.382
flat angles P-C4'-P energy: -22.035
tors. eta vs tors. theta energy: -44.484
Dist. restrs. and SS energy: 0.586 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 460
Temperature: 1.350000
Total energy: -460.508194 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -460.508194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -461.343544 (E_RNA)
where:
Base-Base interactions energy: -344.368
where: short stacking energy: -128.759
Base-Backbone interact. energy: 0.981
local terms energy: -117.956495
where:
bonds (distance) C4'-P energy: -11.349
bonds (distance) P-C4' energy: -24.369
flat angles C4'-P-C4' energy: -20.039
flat angles P-C4'-P energy: -19.214
tors. eta vs tors. theta energy: -42.986
Dist. restrs. and SS energy: 0.835 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 461
Temperature: 0.900000
Total energy: -564.828090 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -564.828090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.274962 (E_RNA)
where:
Base-Base interactions energy: -398.825
where: short stacking energy: -154.771
Base-Backbone interact. energy: -0.000
local terms energy: -166.449971
where:
bonds (distance) C4'-P energy: -32.007
bonds (distance) P-C4' energy: -26.087
flat angles C4'-P-C4' energy: -35.852
flat angles P-C4'-P energy: -25.514
tors. eta vs tors. theta energy: -46.990
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: 7
=====================================
Write number: 461
Temperature: 0.950000
Total energy: -562.262760 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.262760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.546982 (E_RNA)
where:
Base-Base interactions energy: -399.829
where: short stacking energy: -160.985
Base-Backbone interact. energy: -0.281
local terms energy: -162.437084
where:
bonds (distance) C4'-P energy: -31.504
bonds (distance) P-C4' energy: -27.520
flat angles C4'-P-C4' energy: -29.259
flat angles P-C4'-P energy: -23.289
tors. eta vs tors. theta energy: -50.865
Dist. restrs. and SS energy: 0.284 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 461
Temperature: 1.000000
Total energy: -546.265106 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.265106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.969091 (E_RNA)
where:
Base-Base interactions energy: -388.473
where: short stacking energy: -152.809
Base-Backbone interact. energy: -0.728
local terms energy: -157.768244
where:
bonds (distance) C4'-P energy: -25.730
bonds (distance) P-C4' energy: -25.421
flat angles C4'-P-C4' energy: -34.411
flat angles P-C4'-P energy: -21.931
tors. eta vs tors. theta energy: -50.276
Dist. restrs. and SS energy: 0.704 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 461
Temperature: 1.050000
Total energy: -543.242078 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.242078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.364158 (E_RNA)
where:
Base-Base interactions energy: -390.812
where: short stacking energy: -152.094
Base-Backbone interact. energy: -0.032
local terms energy: -152.519808
where:
bonds (distance) C4'-P energy: -27.184
bonds (distance) P-C4' energy: -23.009
flat angles C4'-P-C4' energy: -31.951
flat angles P-C4'-P energy: -22.800
tors. eta vs tors. theta energy: -47.576
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: 4
=====================================
Write number: 461
Temperature: 1.100000
Total energy: -528.706046 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.706046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.003009 (E_RNA)
where:
Base-Base interactions energy: -376.552
where: short stacking energy: -145.517
Base-Backbone interact. energy: -0.002
local terms energy: -152.449328
where:
bonds (distance) C4'-P energy: -23.686
bonds (distance) P-C4' energy: -24.053
flat angles C4'-P-C4' energy: -34.440
flat angles P-C4'-P energy: -24.214
tors. eta vs tors. theta energy: -46.056
Dist. restrs. and SS energy: 0.297 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 461
Temperature: 1.150000
Total energy: -530.647926 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.647926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.736292 (E_RNA)
where:
Base-Base interactions energy: -383.104
where: short stacking energy: -144.063
Base-Backbone interact. energy: -0.014
local terms energy: -147.618249
where:
bonds (distance) C4'-P energy: -23.132
bonds (distance) P-C4' energy: -24.043
flat angles C4'-P-C4' energy: -28.031
flat angles P-C4'-P energy: -23.756
tors. eta vs tors. theta energy: -48.656
Dist. restrs. and SS energy: 0.088 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 461
Temperature: 1.200000
Total energy: -501.464061 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.464061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.853651 (E_RNA)
where:
Base-Base interactions energy: -362.037
where: short stacking energy: -139.293
Base-Backbone interact. energy: -0.639
local terms energy: -141.524458
where:
bonds (distance) C4'-P energy: -23.695
bonds (distance) P-C4' energy: -25.156
flat angles C4'-P-C4' energy: -28.722
flat angles P-C4'-P energy: -19.667
tors. eta vs tors. theta energy: -44.284
Dist. restrs. and SS energy: 0.390 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.347 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 461
Temperature: 1.250000
Total energy: -467.193146 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -467.193146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -470.597511 (E_RNA)
where:
Base-Base interactions energy: -341.025
where: short stacking energy: -134.777
Base-Backbone interact. energy: -0.309
local terms energy: -129.263141
where:
bonds (distance) C4'-P energy: -20.977
bonds (distance) P-C4' energy: -20.797
flat angles C4'-P-C4' energy: -30.120
flat angles P-C4'-P energy: -19.295
tors. eta vs tors. theta energy: -38.075
Dist. restrs. and SS energy: 3.404 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 461
Temperature: 1.300000
Total energy: -521.081111 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.081111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.143261 (E_RNA)
where:
Base-Base interactions energy: -374.909
where: short stacking energy: -146.188
Base-Backbone interact. energy: -0.011
local terms energy: -146.516049
where:
bonds (distance) C4'-P energy: -23.216
bonds (distance) P-C4' energy: -31.434
flat angles C4'-P-C4' energy: -26.862
flat angles P-C4'-P energy: -17.207
tors. eta vs tors. theta energy: -47.797
Dist. restrs. and SS energy: 0.062 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.293 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 461
Temperature: 1.350000
Total energy: -475.212949 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -475.212949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -475.617034 (E_RNA)
where:
Base-Base interactions energy: -349.519
where: short stacking energy: -127.529
Base-Backbone interact. energy: -0.534
local terms energy: -126.526392
where:
bonds (distance) C4'-P energy: -25.166
bonds (distance) P-C4' energy: -19.891
flat angles C4'-P-C4' energy: -30.114
flat angles P-C4'-P energy: -12.336
tors. eta vs tors. theta energy: -39.020
Dist. restrs. and SS energy: 0.404 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.962 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 462
Temperature: 0.900000
Total energy: -563.580197 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.580197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -564.327038 (E_RNA)
where:
Base-Base interactions energy: -401.053
where: short stacking energy: -157.547
Base-Backbone interact. energy: -0.213
local terms energy: -164.224949
where:
bonds (distance) C4'-P energy: -30.586
bonds (distance) P-C4' energy: -26.251
flat angles C4'-P-C4' energy: -31.122
flat angles P-C4'-P energy: -25.192
tors. eta vs tors. theta energy: -51.074
Dist. restrs. and SS energy: 0.747 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.164 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 462
Temperature: 0.950000
Total energy: -552.106682 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.106682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.290113 (E_RNA)
where:
Base-Base interactions energy: -397.868
where: short stacking energy: -153.422
Base-Backbone interact. energy: -0.009
local terms energy: -154.413450
where:
bonds (distance) C4'-P energy: -21.441
bonds (distance) P-C4' energy: -26.254
flat angles C4'-P-C4' energy: -31.836
flat angles P-C4'-P energy: -26.816
tors. eta vs tors. theta energy: -48.066
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: 10
=====================================
Write number: 462
Temperature: 1.000000
Total energy: -552.440185 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.440185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.764969 (E_RNA)
where:
Base-Base interactions energy: -389.529
where: short stacking energy: -153.516
Base-Backbone interact. energy: -0.391
local terms energy: -162.892110
where:
bonds (distance) C4'-P energy: -25.878
bonds (distance) P-C4' energy: -28.379
flat angles C4'-P-C4' energy: -35.570
flat angles P-C4'-P energy: -24.929
tors. eta vs tors. theta energy: -48.136
Dist. restrs. and SS energy: 0.325 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.047 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 462
Temperature: 1.050000
Total energy: -532.184994 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.184994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.424419 (E_RNA)
where:
Base-Base interactions energy: -384.473
where: short stacking energy: -149.108
Base-Backbone interact. energy: -0.414
local terms energy: -149.321875
where:
bonds (distance) C4'-P energy: -26.938
bonds (distance) P-C4' energy: -23.482
flat angles C4'-P-C4' energy: -32.228
flat angles P-C4'-P energy: -20.595
tors. eta vs tors. theta energy: -46.079
Dist. restrs. and SS energy: 0.239 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.785 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 462
Temperature: 1.100000
Total energy: -536.645272 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.645272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.654493 (E_RNA)
where:
Base-Base interactions energy: -376.203
where: short stacking energy: -141.733
Base-Backbone interact. energy: -0.001
local terms energy: -160.450522
where:
bonds (distance) C4'-P energy: -28.696
bonds (distance) P-C4' energy: -27.074
flat angles C4'-P-C4' energy: -29.435
flat angles P-C4'-P energy: -24.158
tors. eta vs tors. theta energy: -51.087
Dist. restrs. and SS energy: 0.009 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 462
Temperature: 1.150000
Total energy: -521.741493 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.741493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.955047 (E_RNA)
where:
Base-Base interactions energy: -367.701
where: short stacking energy: -141.059
Base-Backbone interact. energy: -0.091
local terms energy: -154.163543
where:
bonds (distance) C4'-P energy: -28.400
bonds (distance) P-C4' energy: -31.272
flat angles C4'-P-C4' energy: -31.693
flat angles P-C4'-P energy: -21.742
tors. eta vs tors. theta energy: -41.056
Dist. restrs. and SS energy: 0.214 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 462
Temperature: 1.200000
Total energy: -516.413694 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.413694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.617608 (E_RNA)
where:
Base-Base interactions energy: -377.546
where: short stacking energy: -147.196
Base-Backbone interact. energy: -0.002
local terms energy: -139.389001
where:
bonds (distance) C4'-P energy: -25.200
bonds (distance) P-C4' energy: -26.474
flat angles C4'-P-C4' energy: -29.347
flat angles P-C4'-P energy: -13.827
tors. eta vs tors. theta energy: -44.541
Dist. restrs. and SS energy: 0.204 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.319 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 462
Temperature: 1.250000
Total energy: -464.495707 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -464.495707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -466.193760 (E_RNA)
where:
Base-Base interactions energy: -328.694
where: short stacking energy: -125.988
Base-Backbone interact. energy: 0.106
local terms energy: -137.706461
where:
bonds (distance) C4'-P energy: -21.684
bonds (distance) P-C4' energy: -24.999
flat angles C4'-P-C4' energy: -34.648
flat angles P-C4'-P energy: -20.638
tors. eta vs tors. theta energy: -35.737
Dist. restrs. and SS energy: 1.698 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.101 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 462
Temperature: 1.300000
Total energy: -502.384109 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.384109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.674244 (E_RNA)
where:
Base-Base interactions energy: -360.659
where: short stacking energy: -136.761
Base-Backbone interact. energy: -0.123
local terms energy: -141.891843
where:
bonds (distance) C4'-P energy: -20.091
bonds (distance) P-C4' energy: -27.228
flat angles C4'-P-C4' energy: -31.292
flat angles P-C4'-P energy: -19.256
tors. eta vs tors. theta energy: -44.025
Dist. restrs. and SS energy: 0.290 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 462
Temperature: 1.350000
Total energy: -487.706310 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -487.706310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -488.662052 (E_RNA)
where:
Base-Base interactions energy: -349.499
where: short stacking energy: -129.362
Base-Backbone interact. energy: 0.670
local terms energy: -139.833221
where:
bonds (distance) C4'-P energy: -28.251
bonds (distance) P-C4' energy: -21.174
flat angles C4'-P-C4' energy: -25.787
flat angles P-C4'-P energy: -19.051
tors. eta vs tors. theta energy: -45.570
Dist. restrs. and SS energy: 0.956 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 463
Temperature: 0.900000
Total energy: -560.892463 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.892463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.092480 (E_RNA)
where:
Base-Base interactions energy: -398.630
where: short stacking energy: -158.573
Base-Backbone interact. energy: -0.002
local terms energy: -162.461095
where:
bonds (distance) C4'-P energy: -28.029
bonds (distance) P-C4' energy: -27.889
flat angles C4'-P-C4' energy: -32.279
flat angles P-C4'-P energy: -25.146
tors. eta vs tors. theta energy: -49.118
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: 5
=====================================
Write number: 463
Temperature: 0.950000
Total energy: -551.877617 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.877617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.997218 (E_RNA)
where:
Base-Base interactions energy: -398.539
where: short stacking energy: -157.065
Base-Backbone interact. energy: -0.007
local terms energy: -153.450968
where:
bonds (distance) C4'-P energy: -23.551
bonds (distance) P-C4' energy: -31.840
flat angles C4'-P-C4' energy: -28.370
flat angles P-C4'-P energy: -21.029
tors. eta vs tors. theta energy: -48.661
Dist. restrs. and SS energy: 0.120 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 463
Temperature: 1.000000
Total energy: -546.644484 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.644484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.932030 (E_RNA)
where:
Base-Base interactions energy: -393.935
where: short stacking energy: -152.929
Base-Backbone interact. energy: -0.002
local terms energy: -152.995509
where:
bonds (distance) C4'-P energy: -29.282
bonds (distance) P-C4' energy: -21.187
flat angles C4'-P-C4' energy: -31.252
flat angles P-C4'-P energy: -22.758
tors. eta vs tors. theta energy: -48.516
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: 2
=====================================
Write number: 463
Temperature: 1.050000
Total energy: -539.553828 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.553828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.667207 (E_RNA)
where:
Base-Base interactions energy: -394.719
where: short stacking energy: -151.995
Base-Backbone interact. energy: -0.001
local terms energy: -147.346065
where:
bonds (distance) C4'-P energy: -24.517
bonds (distance) P-C4' energy: -21.819
flat angles C4'-P-C4' energy: -27.871
flat angles P-C4'-P energy: -24.380
tors. eta vs tors. theta energy: -48.760
Dist. restrs. and SS energy: 0.113 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.399 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 463
Temperature: 1.100000
Total energy: -538.022211 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.022211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.422912 (E_RNA)
where:
Base-Base interactions energy: -385.704
where: short stacking energy: -149.831
Base-Backbone interact. energy: -0.003
local terms energy: -152.716230
where:
bonds (distance) C4'-P energy: -22.765
bonds (distance) P-C4' energy: -30.693
flat angles C4'-P-C4' energy: -28.826
flat angles P-C4'-P energy: -21.609
tors. eta vs tors. theta energy: -48.823
Dist. restrs. and SS energy: 0.401 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 463
Temperature: 1.150000
Total energy: -534.403948 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.403948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.533954 (E_RNA)
where:
Base-Base interactions energy: -379.383
where: short stacking energy: -149.912
Base-Backbone interact. energy: -0.008
local terms energy: -155.143623
where:
bonds (distance) C4'-P energy: -26.420
bonds (distance) P-C4' energy: -26.403
flat angles C4'-P-C4' energy: -31.932
flat angles P-C4'-P energy: -24.446
tors. eta vs tors. theta energy: -45.942
Dist. restrs. and SS energy: 0.130 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 463
Temperature: 1.200000
Total energy: -516.134795 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.134795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.479266 (E_RNA)
where:
Base-Base interactions energy: -367.639
where: short stacking energy: -141.633
Base-Backbone interact. energy: -0.172
local terms energy: -148.667807
where:
bonds (distance) C4'-P energy: -23.308
bonds (distance) P-C4' energy: -26.914
flat angles C4'-P-C4' energy: -32.653
flat angles P-C4'-P energy: -20.293
tors. eta vs tors. theta energy: -45.501
Dist. restrs. and SS energy: 0.344 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 463
Temperature: 1.250000
Total energy: -514.894797 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.894797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.292018 (E_RNA)
where:
Base-Base interactions energy: -372.881
where: short stacking energy: -144.139
Base-Backbone interact. energy: -0.324
local terms energy: -142.086921
where:
bonds (distance) C4'-P energy: -23.152
bonds (distance) P-C4' energy: -22.614
flat angles C4'-P-C4' energy: -29.510
flat angles P-C4'-P energy: -19.129
tors. eta vs tors. theta energy: -47.682
Dist. restrs. and SS energy: 0.397 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 463
Temperature: 1.300000
Total energy: -452.633460 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -452.633460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -453.770971 (E_RNA)
where:
Base-Base interactions energy: -322.262
where: short stacking energy: -121.388
Base-Backbone interact. energy: 2.256
local terms energy: -135.444310
where:
bonds (distance) C4'-P energy: -24.710
bonds (distance) P-C4' energy: -23.366
flat angles C4'-P-C4' energy: -32.299
flat angles P-C4'-P energy: -21.414
tors. eta vs tors. theta energy: -33.654
Dist. restrs. and SS energy: 1.138 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.680 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 463
Temperature: 1.350000
Total energy: -500.316589 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.316589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.530947 (E_RNA)
where:
Base-Base interactions energy: -364.557
where: short stacking energy: -144.084
Base-Backbone interact. energy: -0.002
local terms energy: -135.971948
where:
bonds (distance) C4'-P energy: -19.771
bonds (distance) P-C4' energy: -25.762
flat angles C4'-P-C4' energy: -28.701
flat angles P-C4'-P energy: -18.828
tors. eta vs tors. theta energy: -42.910
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: 1, replica: 7
=====================================
Write number: 464
Temperature: 0.900000
Total energy: -560.968379 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.968379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.160390 (E_RNA)
where:
Base-Base interactions energy: -400.771
where: short stacking energy: -158.761
Base-Backbone interact. energy: -0.001
local terms energy: -160.388833
where:
bonds (distance) C4'-P energy: -30.085
bonds (distance) P-C4' energy: -30.559
flat angles C4'-P-C4' energy: -31.819
flat angles P-C4'-P energy: -19.678
tors. eta vs tors. theta energy: -48.248
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: 2, replica: 5
=====================================
Write number: 464
Temperature: 0.950000
Total energy: -544.474273 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.474273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.563808 (E_RNA)
where:
Base-Base interactions energy: -389.857
where: short stacking energy: -159.201
Base-Backbone interact. energy: -0.281
local terms energy: -154.425586
where:
bonds (distance) C4'-P energy: -22.162
bonds (distance) P-C4' energy: -30.450
flat angles C4'-P-C4' energy: -32.340
flat angles P-C4'-P energy: -24.582
tors. eta vs tors. theta energy: -44.891
Dist. restrs. and SS energy: 0.090 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 464
Temperature: 1.000000
Total energy: -553.177550 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.177550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.466189 (E_RNA)
where:
Base-Base interactions energy: -398.586
where: short stacking energy: -162.801
Base-Backbone interact. energy: -0.003
local terms energy: -156.797284
where:
bonds (distance) C4'-P energy: -26.587
bonds (distance) P-C4' energy: -27.250
flat angles C4'-P-C4' energy: -30.730
flat angles P-C4'-P energy: -25.267
tors. eta vs tors. theta energy: -46.962
Dist. restrs. and SS energy: 0.289 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.920 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 464
Temperature: 1.050000
Total energy: -547.459575 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.459575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.871759 (E_RNA)
where:
Base-Base interactions energy: -392.034
where: short stacking energy: -151.367
Base-Backbone interact. energy: -0.011
local terms energy: -156.240465
where:
bonds (distance) C4'-P energy: -28.102
bonds (distance) P-C4' energy: -29.726
flat angles C4'-P-C4' energy: -31.130
flat angles P-C4'-P energy: -21.667
tors. eta vs tors. theta energy: -45.615
Dist. restrs. and SS energy: 0.412 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.413 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 464
Temperature: 1.100000
Total energy: -532.883841 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.883841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.304862 (E_RNA)
where:
Base-Base interactions energy: -379.492
where: short stacking energy: -150.340
Base-Backbone interact. energy: -0.789
local terms energy: -153.272446
where:
bonds (distance) C4'-P energy: -27.107
bonds (distance) P-C4' energy: -22.905
flat angles C4'-P-C4' energy: -30.287
flat angles P-C4'-P energy: -25.557
tors. eta vs tors. theta energy: -47.417
Dist. restrs. and SS energy: 0.421 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.248 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 464
Temperature: 1.150000
Total energy: -526.212436 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.212436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.858131 (E_RNA)
where:
Base-Base interactions energy: -370.384
where: short stacking energy: -145.208
Base-Backbone interact. energy: 0.196
local terms energy: -156.991975
where:
bonds (distance) C4'-P energy: -23.061
bonds (distance) P-C4' energy: -35.004
flat angles C4'-P-C4' energy: -31.021
flat angles P-C4'-P energy: -23.603
tors. eta vs tors. theta energy: -44.303
Dist. restrs. and SS energy: 0.646 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.322 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 464
Temperature: 1.200000
Total energy: -524.110294 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.110294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.354328 (E_RNA)
where:
Base-Base interactions energy: -378.967
where: short stacking energy: -144.933
Base-Backbone interact. energy: -0.002
local terms energy: -145.386135
where:
bonds (distance) C4'-P energy: -26.280
bonds (distance) P-C4' energy: -29.567
flat angles C4'-P-C4' energy: -23.627
flat angles P-C4'-P energy: -18.873
tors. eta vs tors. theta energy: -47.039
Dist. restrs. and SS energy: 0.244 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 464
Temperature: 1.250000
Total energy: -508.257082 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.257082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.825106 (E_RNA)
where:
Base-Base interactions energy: -363.522
where: short stacking energy: -136.935
Base-Backbone interact. energy: -0.937
local terms energy: -144.365867
where:
bonds (distance) C4'-P energy: -28.582
bonds (distance) P-C4' energy: -15.688
flat angles C4'-P-C4' energy: -32.797
flat angles P-C4'-P energy: -21.009
tors. eta vs tors. theta energy: -46.291
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: 3
=====================================
Write number: 464
Temperature: 1.300000
Total energy: -497.868305 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -497.868305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -498.351015 (E_RNA)
where:
Base-Base interactions energy: -358.660
where: short stacking energy: -136.215
Base-Backbone interact. energy: -0.112
local terms energy: -139.578938
where:
bonds (distance) C4'-P energy: -27.427
bonds (distance) P-C4' energy: -24.708
flat angles C4'-P-C4' energy: -29.130
flat angles P-C4'-P energy: -12.360
tors. eta vs tors. theta energy: -45.954
Dist. restrs. and SS energy: 0.483 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 464
Temperature: 1.350000
Total energy: -439.378319 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -439.378319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -442.456697 (E_RNA)
where:
Base-Base interactions energy: -322.789
where: short stacking energy: -115.631
Base-Backbone interact. energy: 1.169
local terms energy: -121.748806
where:
bonds (distance) C4'-P energy: -20.474
bonds (distance) P-C4' energy: -24.585
flat angles C4'-P-C4' energy: -25.869
flat angles P-C4'-P energy: -17.931
tors. eta vs tors. theta energy: -32.890
Dist. restrs. and SS energy: 3.078 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.912 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 465
Temperature: 0.900000
Total energy: -567.050026 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -567.050026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -567.206075 (E_RNA)
where:
Base-Base interactions energy: -402.947
where: short stacking energy: -157.493
Base-Backbone interact. energy: -0.169
local terms energy: -164.090968
where:
bonds (distance) C4'-P energy: -28.351
bonds (distance) P-C4' energy: -30.000
flat angles C4'-P-C4' energy: -30.261
flat angles P-C4'-P energy: -26.126
tors. eta vs tors. theta energy: -49.352
Dist. restrs. and SS energy: 0.156 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 465
Temperature: 0.950000
Total energy: -556.433897 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.433897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.481032 (E_RNA)
where:
Base-Base interactions energy: -396.547
where: short stacking energy: -160.803
Base-Backbone interact. energy: -0.169
local terms energy: -160.530962
where:
bonds (distance) C4'-P energy: -28.002
bonds (distance) P-C4' energy: -26.148
flat angles C4'-P-C4' energy: -32.451
flat angles P-C4'-P energy: -27.107
tors. eta vs tors. theta energy: -46.823
Dist. restrs. and SS energy: 0.047 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.766 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 465
Temperature: 1.000000
Total energy: -548.748126 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.748126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.047538 (E_RNA)
where:
Base-Base interactions energy: -387.341
where: short stacking energy: -151.638
Base-Backbone interact. energy: -0.313
local terms energy: -162.277532
where:
bonds (distance) C4'-P energy: -30.367
bonds (distance) P-C4' energy: -27.228
flat angles C4'-P-C4' energy: -30.707
flat angles P-C4'-P energy: -25.093
tors. eta vs tors. theta energy: -48.883
Dist. restrs. and SS energy: 0.299 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.884 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 465
Temperature: 1.050000
Total energy: -543.422431 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.422431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.690469 (E_RNA)
where:
Base-Base interactions energy: -391.995
where: short stacking energy: -152.270
Base-Backbone interact. energy: -0.022
local terms energy: -152.915969
where:
bonds (distance) C4'-P energy: -25.403
bonds (distance) P-C4' energy: -25.736
flat angles C4'-P-C4' energy: -32.493
flat angles P-C4'-P energy: -23.155
tors. eta vs tors. theta energy: -46.130
Dist. restrs. and SS energy: 0.268 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.242 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 465
Temperature: 1.100000
Total energy: -535.876864 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.876864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.280358 (E_RNA)
where:
Base-Base interactions energy: -389.455
where: short stacking energy: -155.126
Base-Backbone interact. energy: -0.005
local terms energy: -147.764791
where:
bonds (distance) C4'-P energy: -27.525
bonds (distance) P-C4' energy: -20.903
flat angles C4'-P-C4' energy: -30.555
flat angles P-C4'-P energy: -20.521
tors. eta vs tors. theta energy: -48.261
Dist. restrs. and SS energy: 0.403 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.945 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 465
Temperature: 1.150000
Total energy: -519.985511 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.985511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.792611 (E_RNA)
where:
Base-Base interactions energy: -378.319
where: short stacking energy: -154.132
Base-Backbone interact. energy: -0.002
local terms energy: -142.472440
where:
bonds (distance) C4'-P energy: -25.730
bonds (distance) P-C4' energy: -24.268
flat angles C4'-P-C4' energy: -28.773
flat angles P-C4'-P energy: -16.226
tors. eta vs tors. theta energy: -47.476
Dist. restrs. and SS energy: 0.807 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 465
Temperature: 1.200000
Total energy: -537.949819 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.949819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.050511 (E_RNA)
where:
Base-Base interactions energy: -380.612
where: short stacking energy: -146.602
Base-Backbone interact. energy: -0.007
local terms energy: -157.431490
where:
bonds (distance) C4'-P energy: -19.368
bonds (distance) P-C4' energy: -31.756
flat angles C4'-P-C4' energy: -31.739
flat angles P-C4'-P energy: -25.514
tors. eta vs tors. theta energy: -49.053
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: 8, replica: 4
=====================================
Write number: 465
Temperature: 1.250000
Total energy: -512.264799 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.264799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.837223 (E_RNA)
where:
Base-Base interactions energy: -368.904
where: short stacking energy: -135.407
Base-Backbone interact. energy: -0.001
local terms energy: -143.932540
where:
bonds (distance) C4'-P energy: -20.449
bonds (distance) P-C4' energy: -23.472
flat angles C4'-P-C4' energy: -29.690
flat angles P-C4'-P energy: -27.299
tors. eta vs tors. theta energy: -43.023
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: 3
=====================================
Write number: 465
Temperature: 1.300000
Total energy: -496.682184 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -496.682184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -496.914272 (E_RNA)
where:
Base-Base interactions energy: -357.729
where: short stacking energy: -130.128
Base-Backbone interact. energy: -0.069
local terms energy: -139.116019
where:
bonds (distance) C4'-P energy: -22.580
bonds (distance) P-C4' energy: -24.065
flat angles C4'-P-C4' energy: -27.667
flat angles P-C4'-P energy: -21.543
tors. eta vs tors. theta energy: -43.260
Dist. restrs. and SS energy: 0.232 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 465
Temperature: 1.350000
Total energy: -452.353570 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -452.353570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -454.139785 (E_RNA)
where:
Base-Base interactions energy: -326.261
where: short stacking energy: -120.546
Base-Backbone interact. energy: 2.019
local terms energy: -130.625169
where:
bonds (distance) C4'-P energy: -24.757
bonds (distance) P-C4' energy: -23.399
flat angles C4'-P-C4' energy: -25.215
flat angles P-C4'-P energy: -19.627
tors. eta vs tors. theta energy: -37.627
Dist. restrs. and SS energy: 1.786 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.728 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 466
Temperature: 0.900000
Total energy: -567.670560 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -567.670560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -567.858989 (E_RNA)
where:
Base-Base interactions energy: -400.595
where: short stacking energy: -160.104
Base-Backbone interact. energy: -0.000
local terms energy: -167.263964
where:
bonds (distance) C4'-P energy: -31.063
bonds (distance) P-C4' energy: -29.604
flat angles C4'-P-C4' energy: -34.320
flat angles P-C4'-P energy: -21.814
tors. eta vs tors. theta energy: -50.463
Dist. restrs. and SS energy: 0.188 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 466
Temperature: 0.950000
Total energy: -559.906569 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.906569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.947796 (E_RNA)
where:
Base-Base interactions energy: -400.248
where: short stacking energy: -157.324
Base-Backbone interact. energy: -0.012
local terms energy: -159.783553
where:
bonds (distance) C4'-P energy: -26.329
bonds (distance) P-C4' energy: -29.323
flat angles C4'-P-C4' energy: -28.557
flat angles P-C4'-P energy: -26.931
tors. eta vs tors. theta energy: -48.644
Dist. restrs. and SS energy: 0.041 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.096 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 466
Temperature: 1.000000
Total energy: -545.227699 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.227699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.680050 (E_RNA)
where:
Base-Base interactions energy: -393.164
where: short stacking energy: -151.272
Base-Backbone interact. energy: -0.009
local terms energy: -154.724088
where:
bonds (distance) C4'-P energy: -28.563
bonds (distance) P-C4' energy: -25.565
flat angles C4'-P-C4' energy: -33.161
flat angles P-C4'-P energy: -21.975
tors. eta vs tors. theta energy: -45.461
Dist. restrs. and SS energy: 0.452 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.217 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 466
Temperature: 1.050000
Total energy: -547.187267 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.187267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.385860 (E_RNA)
where:
Base-Base interactions energy: -393.986
where: short stacking energy: -150.792
Base-Backbone interact. energy: -0.042
local terms energy: -153.357340
where:
bonds (distance) C4'-P energy: -23.104
bonds (distance) P-C4' energy: -24.279
flat angles C4'-P-C4' energy: -31.338
flat angles P-C4'-P energy: -26.275
tors. eta vs tors. theta energy: -48.360
Dist. restrs. and SS energy: 0.199 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 466
Temperature: 1.100000
Total energy: -524.701834 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.701834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.146627 (E_RNA)
where:
Base-Base interactions energy: -381.904
where: short stacking energy: -145.880
Base-Backbone interact. energy: -0.239
local terms energy: -143.978257
where:
bonds (distance) C4'-P energy: -18.200
bonds (distance) P-C4' energy: -29.449
flat angles C4'-P-C4' energy: -29.612
flat angles P-C4'-P energy: -18.113
tors. eta vs tors. theta energy: -48.605
Dist. restrs. and SS energy: 0.445 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.974 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 466
Temperature: 1.150000
Total energy: -530.112773 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.112773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.215245 (E_RNA)
where:
Base-Base interactions energy: -380.207
where: short stacking energy: -148.983
Base-Backbone interact. energy: -0.001
local terms energy: -150.006648
where:
bonds (distance) C4'-P energy: -25.748
bonds (distance) P-C4' energy: -25.763
flat angles C4'-P-C4' energy: -29.595
flat angles P-C4'-P energy: -20.475
tors. eta vs tors. theta energy: -48.426
Dist. restrs. and SS energy: 0.102 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 466
Temperature: 1.200000
Total energy: -510.693690 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.693690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.628400 (E_RNA)
where:
Base-Base interactions energy: -367.248
where: short stacking energy: -141.904
Base-Backbone interact. energy: -0.003
local terms energy: -146.418655
where:
bonds (distance) C4'-P energy: -28.498
bonds (distance) P-C4' energy: -21.874
flat angles C4'-P-C4' energy: -29.502
flat angles P-C4'-P energy: -24.682
tors. eta vs tors. theta energy: -41.862
Dist. restrs. and SS energy: 0.935 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.042 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 466
Temperature: 1.250000
Total energy: -508.985396 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.985396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.372320 (E_RNA)
where:
Base-Base interactions energy: -370.484
where: short stacking energy: -148.325
Base-Backbone interact. energy: -0.377
local terms energy: -138.511562
where:
bonds (distance) C4'-P energy: -25.848
bonds (distance) P-C4' energy: -15.288
flat angles C4'-P-C4' energy: -29.375
flat angles P-C4'-P energy: -23.079
tors. eta vs tors. theta energy: -44.921
Dist. restrs. and SS energy: 0.387 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 466
Temperature: 1.300000
Total energy: -499.589862 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.589862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.966119 (E_RNA)
where:
Base-Base interactions energy: -362.695
where: short stacking energy: -141.075
Base-Backbone interact. energy: -0.302
local terms energy: -136.969851
where:
bonds (distance) C4'-P energy: -22.372
bonds (distance) P-C4' energy: -31.651
flat angles C4'-P-C4' energy: -22.577
flat angles P-C4'-P energy: -17.797
tors. eta vs tors. theta energy: -42.573
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: 10, replica: 8
=====================================
Write number: 466
Temperature: 1.350000
Total energy: -450.765640 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -450.765640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -451.844175 (E_RNA)
where:
Base-Base interactions energy: -315.451
where: short stacking energy: -121.306
Base-Backbone interact. energy: 0.923
local terms energy: -137.409469
where:
bonds (distance) C4'-P energy: -25.624
bonds (distance) P-C4' energy: -27.055
flat angles C4'-P-C4' energy: -25.940
flat angles P-C4'-P energy: -21.959
tors. eta vs tors. theta energy: -36.831
Dist. restrs. and SS energy: 1.079 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.093 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 467
Temperature: 0.900000
Total energy: -570.226889 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -570.226889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -570.375006 (E_RNA)
where:
Base-Base interactions energy: -405.658
where: short stacking energy: -163.376
Base-Backbone interact. energy: -0.246
local terms energy: -164.470856
where:
bonds (distance) C4'-P energy: -29.211
bonds (distance) P-C4' energy: -24.790
flat angles C4'-P-C4' energy: -35.275
flat angles P-C4'-P energy: -24.985
tors. eta vs tors. theta energy: -50.210
Dist. restrs. and SS energy: 0.148 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 467
Temperature: 0.950000
Total energy: -555.043231 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.043231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.313457 (E_RNA)
where:
Base-Base interactions energy: -393.366
where: short stacking energy: -161.760
Base-Backbone interact. energy: -0.007
local terms energy: -161.940265
where:
bonds (distance) C4'-P energy: -22.172
bonds (distance) P-C4' energy: -27.957
flat angles C4'-P-C4' energy: -36.154
flat angles P-C4'-P energy: -25.044
tors. eta vs tors. theta energy: -50.614
Dist. restrs. and SS energy: 0.270 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 467
Temperature: 1.000000
Total energy: -553.609857 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.609857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.714390 (E_RNA)
where:
Base-Base interactions energy: -401.650
where: short stacking energy: -157.848
Base-Backbone interact. energy: -0.000
local terms energy: -152.461806
where:
bonds (distance) C4'-P energy: -21.671
bonds (distance) P-C4' energy: -28.890
flat angles C4'-P-C4' energy: -30.089
flat angles P-C4'-P energy: -22.185
tors. eta vs tors. theta energy: -49.626
Dist. restrs. and SS energy: 0.105 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.398 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 467
Temperature: 1.050000
Total energy: -536.775943 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.775943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.960672 (E_RNA)
where:
Base-Base interactions energy: -388.381
where: short stacking energy: -152.192
Base-Backbone interact. energy: -0.005
local terms energy: -148.574309
where:
bonds (distance) C4'-P energy: -23.214
bonds (distance) P-C4' energy: -30.277
flat angles C4'-P-C4' energy: -29.289
flat angles P-C4'-P energy: -19.819
tors. eta vs tors. theta energy: -45.976
Dist. restrs. and SS energy: 0.185 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 467
Temperature: 1.100000
Total energy: -524.988895 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.988895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.322162 (E_RNA)
where:
Base-Base interactions energy: -386.075
where: short stacking energy: -149.379
Base-Backbone interact. energy: -0.003
local terms energy: -139.244295
where:
bonds (distance) C4'-P energy: -25.198
bonds (distance) P-C4' energy: -23.212
flat angles C4'-P-C4' energy: -30.364
flat angles P-C4'-P energy: -16.796
tors. eta vs tors. theta energy: -43.675
Dist. restrs. and SS energy: 0.333 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 467
Temperature: 1.150000
Total energy: -529.685749 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.685749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.887610 (E_RNA)
where:
Base-Base interactions energy: -378.696
where: short stacking energy: -147.497
Base-Backbone interact. energy: -0.053
local terms energy: -151.143803
where:
bonds (distance) C4'-P energy: -23.758
bonds (distance) P-C4' energy: -25.691
flat angles C4'-P-C4' energy: -31.910
flat angles P-C4'-P energy: -23.419
tors. eta vs tors. theta energy: -46.366
Dist. restrs. and SS energy: 0.202 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.005 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 467
Temperature: 1.200000
Total energy: -526.787685 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.787685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.095084 (E_RNA)
where:
Base-Base interactions energy: -374.757
where: short stacking energy: -147.894
Base-Backbone interact. energy: -0.239
local terms energy: -154.045618
where:
bonds (distance) C4'-P energy: -21.900
bonds (distance) P-C4' energy: -26.420
flat angles C4'-P-C4' energy: -32.441
flat angles P-C4'-P energy: -25.669
tors. eta vs tors. theta energy: -47.615
Dist. restrs. and SS energy: 0.307 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.947 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 467
Temperature: 1.250000
Total energy: -503.572447 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.572447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.057180 (E_RNA)
where:
Base-Base interactions energy: -357.427
where: short stacking energy: -134.838
Base-Backbone interact. energy: -0.013
local terms energy: -146.616822
where:
bonds (distance) C4'-P energy: -26.983
bonds (distance) P-C4' energy: -27.286
flat angles C4'-P-C4' energy: -23.546
flat angles P-C4'-P energy: -23.314
tors. eta vs tors. theta energy: -45.487
Dist. restrs. and SS energy: 0.485 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 467
Temperature: 1.300000
Total energy: -508.247468 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.247468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.522375 (E_RNA)
where:
Base-Base interactions energy: -361.215
where: short stacking energy: -136.807
Base-Backbone interact. energy: -0.054
local terms energy: -147.253500
where:
bonds (distance) C4'-P energy: -25.582
bonds (distance) P-C4' energy: -27.330
flat angles C4'-P-C4' energy: -30.342
flat angles P-C4'-P energy: -20.362
tors. eta vs tors. theta energy: -43.637
Dist. restrs. and SS energy: 0.275 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 467
Temperature: 1.350000
Total energy: -446.758475 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -446.758475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -448.545582 (E_RNA)
where:
Base-Base interactions energy: -330.854
where: short stacking energy: -121.799
Base-Backbone interact. energy: 0.490
local terms energy: -124.276244
where:
bonds (distance) C4'-P energy: -20.599
bonds (distance) P-C4' energy: -23.870
flat angles C4'-P-C4' energy: -19.904
flat angles P-C4'-P energy: -22.297
tors. eta vs tors. theta energy: -37.606
Dist. restrs. and SS energy: 1.787 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 6.095 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 468
Temperature: 0.900000
Total energy: -572.404327 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -572.404327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -572.908042 (E_RNA)
where:
Base-Base interactions energy: -401.766
where: short stacking energy: -162.489
Base-Backbone interact. energy: -0.002
local terms energy: -172.376653
where:
bonds (distance) C4'-P energy: -25.977
bonds (distance) P-C4' energy: -30.973
flat angles C4'-P-C4' energy: -35.226
flat angles P-C4'-P energy: -28.249
tors. eta vs tors. theta energy: -51.952
Dist. restrs. and SS energy: 0.504 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.237 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 468
Temperature: 0.950000
Total energy: -554.937671 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.937671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.147902 (E_RNA)
where:
Base-Base interactions energy: -390.296
where: short stacking energy: -152.017
Base-Backbone interact. energy: -0.001
local terms energy: -164.851189
where:
bonds (distance) C4'-P energy: -28.337
bonds (distance) P-C4' energy: -31.463
flat angles C4'-P-C4' energy: -33.748
flat angles P-C4'-P energy: -24.691
tors. eta vs tors. theta energy: -46.613
Dist. restrs. and SS energy: 0.210 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 468
Temperature: 1.000000
Total energy: -539.268629 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.268629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.615240 (E_RNA)
where:
Base-Base interactions energy: -387.605
where: short stacking energy: -148.816
Base-Backbone interact. energy: -0.058
local terms energy: -151.952188
where:
bonds (distance) C4'-P energy: -22.447
bonds (distance) P-C4' energy: -29.770
flat angles C4'-P-C4' energy: -33.047
flat angles P-C4'-P energy: -20.015
tors. eta vs tors. theta energy: -46.673
Dist. restrs. and SS energy: 0.347 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 468
Temperature: 1.050000
Total energy: -531.739564 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.739564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.834034 (E_RNA)
where:
Base-Base interactions energy: -380.834
where: short stacking energy: -148.580
Base-Backbone interact. energy: -0.014
local terms energy: -151.950523
where:
bonds (distance) C4'-P energy: -28.254
bonds (distance) P-C4' energy: -28.893
flat angles C4'-P-C4' energy: -27.197
flat angles P-C4'-P energy: -21.277
tors. eta vs tors. theta energy: -46.330
Dist. restrs. and SS energy: 0.094 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.964 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 468
Temperature: 1.100000
Total energy: -529.992021 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.992021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.387300 (E_RNA)
where:
Base-Base interactions energy: -380.541
where: short stacking energy: -149.951
Base-Backbone interact. energy: -0.026
local terms energy: -149.820660
where:
bonds (distance) C4'-P energy: -21.465
bonds (distance) P-C4' energy: -22.487
flat angles C4'-P-C4' energy: -30.802
flat angles P-C4'-P energy: -24.210
tors. eta vs tors. theta energy: -50.857
Dist. restrs. and SS energy: 0.395 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 468
Temperature: 1.150000
Total energy: -518.358448 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.358448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.589907 (E_RNA)
where:
Base-Base interactions energy: -373.497
where: short stacking energy: -143.062
Base-Backbone interact. energy: -0.039
local terms energy: -145.053049
where:
bonds (distance) C4'-P energy: -19.856
bonds (distance) P-C4' energy: -26.412
flat angles C4'-P-C4' energy: -31.760
flat angles P-C4'-P energy: -20.714
tors. eta vs tors. theta energy: -46.310
Dist. restrs. and SS energy: 0.231 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 468
Temperature: 1.200000
Total energy: -523.072597 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.072597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.279521 (E_RNA)
where:
Base-Base interactions energy: -373.495
where: short stacking energy: -143.241
Base-Backbone interact. energy: -0.015
local terms energy: -149.769105
where:
bonds (distance) C4'-P energy: -27.637
bonds (distance) P-C4' energy: -26.396
flat angles C4'-P-C4' energy: -28.291
flat angles P-C4'-P energy: -22.024
tors. eta vs tors. theta energy: -45.421
Dist. restrs. and SS energy: 0.207 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 468
Temperature: 1.250000
Total energy: -504.105619 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.105619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.173030 (E_RNA)
where:
Base-Base interactions energy: -370.662
where: short stacking energy: -142.021
Base-Backbone interact. energy: -0.318
local terms energy: -134.192136
where:
bonds (distance) C4'-P energy: -20.103
bonds (distance) P-C4' energy: -18.142
flat angles C4'-P-C4' energy: -26.168
flat angles P-C4'-P energy: -25.012
tors. eta vs tors. theta energy: -44.767
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: 9, replica: 4
=====================================
Write number: 468
Temperature: 1.300000
Total energy: -502.906159 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.906159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.167510 (E_RNA)
where:
Base-Base interactions energy: -364.401
where: short stacking energy: -132.296
Base-Backbone interact. energy: -0.074
local terms energy: -138.692919
where:
bonds (distance) C4'-P energy: -26.819
bonds (distance) P-C4' energy: -19.798
flat angles C4'-P-C4' energy: -28.647
flat angles P-C4'-P energy: -20.067
tors. eta vs tors. theta energy: -43.361
Dist. restrs. and SS energy: 0.261 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 468
Temperature: 1.350000
Total energy: -432.991269 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -432.991269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -436.576454 (E_RNA)
where:
Base-Base interactions energy: -317.799
where: short stacking energy: -126.658
Base-Backbone interact. energy: 3.046
local terms energy: -121.824124
where:
bonds (distance) C4'-P energy: -13.281
bonds (distance) P-C4' energy: -25.750
flat angles C4'-P-C4' energy: -27.577
flat angles P-C4'-P energy: -22.488
tors. eta vs tors. theta energy: -32.729
Dist. restrs. and SS energy: 3.585 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 469
Temperature: 0.900000
Total energy: -566.885996 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -566.885996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -567.049508 (E_RNA)
where:
Base-Base interactions energy: -403.239
where: short stacking energy: -161.751
Base-Backbone interact. energy: -0.001
local terms energy: -164.235466
where:
bonds (distance) C4'-P energy: -26.832
bonds (distance) P-C4' energy: -29.933
flat angles C4'-P-C4' energy: -34.620
flat angles P-C4'-P energy: -21.312
tors. eta vs tors. theta energy: -51.538
Dist. restrs. and SS energy: 0.164 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.426 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 469
Temperature: 0.950000
Total energy: -546.506131 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.506131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.622892 (E_RNA)
where:
Base-Base interactions energy: -402.415
where: short stacking energy: -157.093
Base-Backbone interact. energy: -0.005
local terms energy: -144.202552
where:
bonds (distance) C4'-P energy: -20.375
bonds (distance) P-C4' energy: -28.158
flat angles C4'-P-C4' energy: -30.815
flat angles P-C4'-P energy: -19.703
tors. eta vs tors. theta energy: -45.152
Dist. restrs. and SS energy: 0.117 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 469
Temperature: 1.000000
Total energy: -548.617389 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.617389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.920180 (E_RNA)
where:
Base-Base interactions energy: -389.987
where: short stacking energy: -148.643
Base-Backbone interact. energy: -0.786
local terms energy: -158.146420
where:
bonds (distance) C4'-P energy: -27.498
bonds (distance) P-C4' energy: -29.285
flat angles C4'-P-C4' energy: -28.677
flat angles P-C4'-P energy: -20.794
tors. eta vs tors. theta energy: -51.893
Dist. restrs. and SS energy: 0.303 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 469
Temperature: 1.050000
Total energy: -535.024382 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.024382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.356123 (E_RNA)
where:
Base-Base interactions energy: -391.985
where: short stacking energy: -155.356
Base-Backbone interact. energy: -0.010
local terms energy: -143.361696
where:
bonds (distance) C4'-P energy: -23.260
bonds (distance) P-C4' energy: -26.943
flat angles C4'-P-C4' energy: -28.466
flat angles P-C4'-P energy: -17.016
tors. eta vs tors. theta energy: -47.677
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: 7
=====================================
Write number: 469
Temperature: 1.100000
Total energy: -519.843062 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.843062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.285187 (E_RNA)
where:
Base-Base interactions energy: -378.615
where: short stacking energy: -148.019
Base-Backbone interact. energy: -0.008
local terms energy: -141.661898
where:
bonds (distance) C4'-P energy: -17.896
bonds (distance) P-C4' energy: -23.312
flat angles C4'-P-C4' energy: -29.932
flat angles P-C4'-P energy: -24.073
tors. eta vs tors. theta energy: -46.448
Dist. restrs. and SS energy: 0.442 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 469
Temperature: 1.150000
Total energy: -526.081555 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.081555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.566777 (E_RNA)
where:
Base-Base interactions energy: -374.480
where: short stacking energy: -144.098
Base-Backbone interact. energy: -0.222
local terms energy: -151.864724
where:
bonds (distance) C4'-P energy: -25.507
bonds (distance) P-C4' energy: -31.409
flat angles C4'-P-C4' energy: -27.299
flat angles P-C4'-P energy: -20.298
tors. eta vs tors. theta energy: -47.352
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: 6
=====================================
Write number: 469
Temperature: 1.200000
Total energy: -510.001169 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.001169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.442779 (E_RNA)
where:
Base-Base interactions energy: -359.611
where: short stacking energy: -133.905
Base-Backbone interact. energy: -0.395
local terms energy: -150.437016
where:
bonds (distance) C4'-P energy: -30.096
bonds (distance) P-C4' energy: -27.257
flat angles C4'-P-C4' energy: -31.393
flat angles P-C4'-P energy: -20.271
tors. eta vs tors. theta energy: -41.420
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: 3
=====================================
Write number: 469
Temperature: 1.250000
Total energy: -499.514751 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.514751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.680575 (E_RNA)
where:
Base-Base interactions energy: -370.121
where: short stacking energy: -140.026
Base-Backbone interact. energy: -0.010
local terms energy: -129.610760
where:
bonds (distance) C4'-P energy: -23.080
bonds (distance) P-C4' energy: -19.892
flat angles C4'-P-C4' energy: -27.406
flat angles P-C4'-P energy: -16.865
tors. eta vs tors. theta energy: -42.368
Dist. restrs. and SS energy: 0.166 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.061 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 469
Temperature: 1.300000
Total energy: -507.472598 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.472598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.204208 (E_RNA)
where:
Base-Base interactions energy: -363.570
where: short stacking energy: -141.609
Base-Backbone interact. energy: -0.005
local terms energy: -144.630008
where:
bonds (distance) C4'-P energy: -22.874
bonds (distance) P-C4' energy: -22.892
flat angles C4'-P-C4' energy: -28.531
flat angles P-C4'-P energy: -23.253
tors. eta vs tors. theta energy: -47.080
Dist. restrs. and SS energy: 0.732 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 469
Temperature: 1.350000
Total energy: -437.848219 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -437.848219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -442.034417 (E_RNA)
where:
Base-Base interactions energy: -331.908
where: short stacking energy: -125.881
Base-Backbone interact. energy: -1.612
local terms energy: -110.928111
where:
bonds (distance) C4'-P energy: -18.630
bonds (distance) P-C4' energy: -18.531
flat angles C4'-P-C4' energy: -25.648
flat angles P-C4'-P energy: -16.923
tors. eta vs tors. theta energy: -31.197
Dist. restrs. and SS energy: 4.186 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.414 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 470
Temperature: 0.900000
Total energy: -561.303198 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.303198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.420610 (E_RNA)
where:
Base-Base interactions energy: -394.483
where: short stacking energy: -159.362
Base-Backbone interact. energy: -0.044
local terms energy: -168.272157
where:
bonds (distance) C4'-P energy: -30.768
bonds (distance) P-C4' energy: -32.781
flat angles C4'-P-C4' energy: -32.054
flat angles P-C4'-P energy: -24.785
tors. eta vs tors. theta energy: -47.883
Dist. restrs. and SS energy: 0.117 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.379 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 470
Temperature: 0.950000
Total energy: -550.228278 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.228278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.347520 (E_RNA)
where:
Base-Base interactions energy: -392.633
where: short stacking energy: -153.617
Base-Backbone interact. energy: -0.147
local terms energy: -157.567522
where:
bonds (distance) C4'-P energy: -26.279
bonds (distance) P-C4' energy: -31.054
flat angles C4'-P-C4' energy: -28.255
flat angles P-C4'-P energy: -24.052
tors. eta vs tors. theta energy: -47.926
Dist. restrs. and SS energy: 0.119 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 470
Temperature: 1.000000
Total energy: -542.756800 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.756800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.224370 (E_RNA)
where:
Base-Base interactions energy: -383.520
where: short stacking energy: -146.169
Base-Backbone interact. energy: 1.147
local terms energy: -160.851343
where:
bonds (distance) C4'-P energy: -30.769
bonds (distance) P-C4' energy: -27.405
flat angles C4'-P-C4' energy: -33.302
flat angles P-C4'-P energy: -24.259
tors. eta vs tors. theta energy: -45.117
Dist. restrs. and SS energy: 0.468 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 470
Temperature: 1.050000
Total energy: -537.753101 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.753101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.157754 (E_RNA)
where:
Base-Base interactions energy: -389.487
where: short stacking energy: -153.992
Base-Backbone interact. energy: -0.004
local terms energy: -148.667024
where:
bonds (distance) C4'-P energy: -27.834
bonds (distance) P-C4' energy: -21.288
flat angles C4'-P-C4' energy: -30.198
flat angles P-C4'-P energy: -21.896
tors. eta vs tors. theta energy: -47.451
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: 9
=====================================
Write number: 470
Temperature: 1.100000
Total energy: -519.091393 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.091393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.612751 (E_RNA)
where:
Base-Base interactions energy: -373.542
where: short stacking energy: -145.551
Base-Backbone interact. energy: -0.067
local terms energy: -146.004219
where:
bonds (distance) C4'-P energy: -27.567
bonds (distance) P-C4' energy: -18.968
flat angles C4'-P-C4' energy: -32.557
flat angles P-C4'-P energy: -22.465
tors. eta vs tors. theta energy: -44.447
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: 470
Temperature: 1.150000
Total energy: -515.219515 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.219515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.497664 (E_RNA)
where:
Base-Base interactions energy: -366.318
where: short stacking energy: -142.339
Base-Backbone interact. energy: -0.091
local terms energy: -149.089236
where:
bonds (distance) C4'-P energy: -18.693
bonds (distance) P-C4' energy: -29.456
flat angles C4'-P-C4' energy: -32.856
flat angles P-C4'-P energy: -23.414
tors. eta vs tors. theta energy: -44.671
Dist. restrs. and SS energy: 0.278 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 470
Temperature: 1.200000
Total energy: -519.238588 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.238588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.389603 (E_RNA)
where:
Base-Base interactions energy: -379.805
where: short stacking energy: -153.102
Base-Backbone interact. energy: -0.048
local terms energy: -141.255079
where:
bonds (distance) C4'-P energy: -30.156
bonds (distance) P-C4' energy: -22.457
flat angles C4'-P-C4' energy: -24.674
flat angles P-C4'-P energy: -18.336
tors. eta vs tors. theta energy: -45.632
Dist. restrs. and SS energy: 0.151 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.718 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 470
Temperature: 1.250000
Total energy: -508.106201 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.106201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.226342 (E_RNA)
where:
Base-Base interactions energy: -370.400
where: short stacking energy: -145.141
Base-Backbone interact. energy: -0.032
local terms energy: -137.795001
where:
bonds (distance) C4'-P energy: -21.037
bonds (distance) P-C4' energy: -24.329
flat angles C4'-P-C4' energy: -25.846
flat angles P-C4'-P energy: -20.651
tors. eta vs tors. theta energy: -45.933
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: 9, replica: 4
=====================================
Write number: 470
Temperature: 1.300000
Total energy: -503.985932 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.985932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.719607 (E_RNA)
where:
Base-Base interactions energy: -353.805
where: short stacking energy: -137.330
Base-Backbone interact. energy: -0.582
local terms energy: -150.332510
where:
bonds (distance) C4'-P energy: -24.268
bonds (distance) P-C4' energy: -29.160
flat angles C4'-P-C4' energy: -32.612
flat angles P-C4'-P energy: -17.343
tors. eta vs tors. theta energy: -46.949
Dist. restrs. and SS energy: 0.734 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 470
Temperature: 1.350000
Total energy: -422.534691 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -422.534691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -424.550778 (E_RNA)
where:
Base-Base interactions energy: -298.978
where: short stacking energy: -100.568
Base-Backbone interact. energy: 2.368
local terms energy: -128.097363
where:
bonds (distance) C4'-P energy: -23.945
bonds (distance) P-C4' energy: -27.020
flat angles C4'-P-C4' energy: -26.820
flat angles P-C4'-P energy: -12.472
tors. eta vs tors. theta energy: -37.841
Dist. restrs. and SS energy: 2.016 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.157 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 471
Temperature: 0.900000
Total energy: -563.551538 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.551538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.772069 (E_RNA)
where:
Base-Base interactions energy: -407.332
where: short stacking energy: -165.469
Base-Backbone interact. energy: -0.006
local terms energy: -157.359578
where:
bonds (distance) C4'-P energy: -28.651
bonds (distance) P-C4' energy: -26.081
flat angles C4'-P-C4' energy: -31.675
flat angles P-C4'-P energy: -23.094
tors. eta vs tors. theta energy: -47.858
Dist. restrs. and SS energy: 0.221 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.925 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 471
Temperature: 0.950000
Total energy: -548.210912 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.210912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.349969 (E_RNA)
where:
Base-Base interactions energy: -393.713
where: short stacking energy: -152.773
Base-Backbone interact. energy: -0.299
local terms energy: -154.337406
where:
bonds (distance) C4'-P energy: -26.178
bonds (distance) P-C4' energy: -22.923
flat angles C4'-P-C4' energy: -35.244
flat angles P-C4'-P energy: -22.920
tors. eta vs tors. theta energy: -47.073
Dist. restrs. and SS energy: 0.139 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 471
Temperature: 1.000000
Total energy: -547.806625 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.806625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.947031 (E_RNA)
where:
Base-Base interactions energy: -392.711
where: short stacking energy: -152.863
Base-Backbone interact. energy: -0.001
local terms energy: -155.234525
where:
bonds (distance) C4'-P energy: -26.351
bonds (distance) P-C4' energy: -29.168
flat angles C4'-P-C4' energy: -27.492
flat angles P-C4'-P energy: -23.296
tors. eta vs tors. theta energy: -48.926
Dist. restrs. and SS energy: 0.140 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 471
Temperature: 1.050000
Total energy: -535.891489 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.891489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.361007 (E_RNA)
where:
Base-Base interactions energy: -383.871
where: short stacking energy: -144.445
Base-Backbone interact. energy: -0.095
local terms energy: -152.550595
where:
bonds (distance) C4'-P energy: -26.008
bonds (distance) P-C4' energy: -24.228
flat angles C4'-P-C4' energy: -32.865
flat angles P-C4'-P energy: -22.181
tors. eta vs tors. theta energy: -47.269
Dist. restrs. and SS energy: 0.470 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.155 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 471
Temperature: 1.100000
Total energy: -531.416164 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.416164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.842375 (E_RNA)
where:
Base-Base interactions energy: -372.301
where: short stacking energy: -145.966
Base-Backbone interact. energy: 0.715
local terms energy: -160.256464
where:
bonds (distance) C4'-P energy: -25.359
bonds (distance) P-C4' energy: -30.132
flat angles C4'-P-C4' energy: -34.664
flat angles P-C4'-P energy: -22.910
tors. eta vs tors. theta energy: -47.191
Dist. restrs. and SS energy: 0.426 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 471
Temperature: 1.150000
Total energy: -526.747129 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.747129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.059309 (E_RNA)
where:
Base-Base interactions energy: -376.996
where: short stacking energy: -149.312
Base-Backbone interact. energy: -0.722
local terms energy: -149.341398
where:
bonds (distance) C4'-P energy: -26.740
bonds (distance) P-C4' energy: -23.841
flat angles C4'-P-C4' energy: -31.501
flat angles P-C4'-P energy: -21.114
tors. eta vs tors. theta energy: -46.145
Dist. restrs. and SS energy: 0.312 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 471
Temperature: 1.200000
Total energy: -518.757556 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.757556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.232146 (E_RNA)
where:
Base-Base interactions energy: -366.764
where: short stacking energy: -144.589
Base-Backbone interact. energy: -0.008
local terms energy: -153.452989
where:
bonds (distance) C4'-P energy: -28.440
bonds (distance) P-C4' energy: -26.084
flat angles C4'-P-C4' energy: -30.320
flat angles P-C4'-P energy: -20.204
tors. eta vs tors. theta energy: -48.405
Dist. restrs. and SS energy: 0.475 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.992 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 471
Temperature: 1.250000
Total energy: -507.384981 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.384981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.639676 (E_RNA)
where:
Base-Base interactions energy: -369.983
where: short stacking energy: -139.967
Base-Backbone interact. energy: -0.072
local terms energy: -138.100956
where:
bonds (distance) C4'-P energy: -24.277
bonds (distance) P-C4' energy: -21.182
flat angles C4'-P-C4' energy: -32.841
flat angles P-C4'-P energy: -15.064
tors. eta vs tors. theta energy: -44.737
Dist. restrs. and SS energy: 0.255 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.516 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 471
Temperature: 1.300000
Total energy: -489.870137 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -489.870137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -490.203870 (E_RNA)
where:
Base-Base interactions energy: -361.912
where: short stacking energy: -143.420
Base-Backbone interact. energy: -0.002
local terms energy: -128.290044
where:
bonds (distance) C4'-P energy: -21.866
bonds (distance) P-C4' energy: -17.639
flat angles C4'-P-C4' energy: -22.793
flat angles P-C4'-P energy: -21.636
tors. eta vs tors. theta energy: -44.355
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: 8
=====================================
Write number: 471
Temperature: 1.350000
Total energy: -416.291194 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -416.291194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -417.944027 (E_RNA)
where:
Base-Base interactions energy: -311.384
where: short stacking energy: -111.591
Base-Backbone interact. energy: -0.013
local terms energy: -106.546298
where:
bonds (distance) C4'-P energy: -19.337
bonds (distance) P-C4' energy: -27.640
flat angles C4'-P-C4' energy: -22.589
flat angles P-C4'-P energy: -10.497
tors. eta vs tors. theta energy: -26.484
Dist. restrs. and SS energy: 1.653 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 472
Temperature: 0.900000
Total energy: -558.390333 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.390333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.685003 (E_RNA)
where:
Base-Base interactions energy: -394.039
where: short stacking energy: -158.192
Base-Backbone interact. energy: -0.293
local terms energy: -164.840543
where:
bonds (distance) C4'-P energy: -29.329
bonds (distance) P-C4' energy: -29.508
flat angles C4'-P-C4' energy: -34.637
flat angles P-C4'-P energy: -20.598
tors. eta vs tors. theta energy: -50.769
Dist. restrs. and SS energy: 0.295 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.487 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 472
Temperature: 0.950000
Total energy: -550.480029 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.480029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.653336 (E_RNA)
where:
Base-Base interactions energy: -394.848
where: short stacking energy: -153.924
Base-Backbone interact. energy: -0.023
local terms energy: -155.782505
where:
bonds (distance) C4'-P energy: -26.298
bonds (distance) P-C4' energy: -24.279
flat angles C4'-P-C4' energy: -33.699
flat angles P-C4'-P energy: -21.093
tors. eta vs tors. theta energy: -50.413
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: 9
=====================================
Write number: 472
Temperature: 1.000000
Total energy: -538.919045 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.919045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.118913 (E_RNA)
where:
Base-Base interactions energy: -375.493
where: short stacking energy: -147.602
Base-Backbone interact. energy: -0.223
local terms energy: -164.511303
where:
bonds (distance) C4'-P energy: -29.924
bonds (distance) P-C4' energy: -32.098
flat angles C4'-P-C4' energy: -34.911
flat angles P-C4'-P energy: -18.905
tors. eta vs tors. theta energy: -48.674
Dist. restrs. and SS energy: 0.200 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.108 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 472
Temperature: 1.050000
Total energy: -540.486497 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.486497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.767858 (E_RNA)
where:
Base-Base interactions energy: -391.362
where: short stacking energy: -155.693
Base-Backbone interact. energy: -0.001
local terms energy: -149.404526
where:
bonds (distance) C4'-P energy: -25.103
bonds (distance) P-C4' energy: -29.321
flat angles C4'-P-C4' energy: -26.543
flat angles P-C4'-P energy: -21.723
tors. eta vs tors. theta energy: -46.714
Dist. restrs. and SS energy: 0.281 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 472
Temperature: 1.100000
Total energy: -529.998350 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.998350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.385344 (E_RNA)
where:
Base-Base interactions energy: -373.976
where: short stacking energy: -147.190
Base-Backbone interact. energy: -0.012
local terms energy: -156.396973
where:
bonds (distance) C4'-P energy: -26.172
bonds (distance) P-C4' energy: -25.062
flat angles C4'-P-C4' energy: -33.210
flat angles P-C4'-P energy: -20.960
tors. eta vs tors. theta energy: -50.992
Dist. restrs. and SS energy: 0.387 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 472
Temperature: 1.150000
Total energy: -518.853747 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.853747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.527000 (E_RNA)
where:
Base-Base interactions energy: -365.888
where: short stacking energy: -139.740
Base-Backbone interact. energy: -0.116
local terms energy: -153.737505
where:
bonds (distance) C4'-P energy: -29.598
bonds (distance) P-C4' energy: -29.537
flat angles C4'-P-C4' energy: -28.392
flat angles P-C4'-P energy: -20.974
tors. eta vs tors. theta energy: -45.237
Dist. restrs. and SS energy: 0.673 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.215 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 472
Temperature: 1.200000
Total energy: -502.141284 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.141284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.647812 (E_RNA)
where:
Base-Base interactions energy: -362.696
where: short stacking energy: -138.958
Base-Backbone interact. energy: -0.001
local terms energy: -139.950615
where:
bonds (distance) C4'-P energy: -27.912
bonds (distance) P-C4' energy: -24.482
flat angles C4'-P-C4' energy: -23.960
flat angles P-C4'-P energy: -20.699
tors. eta vs tors. theta energy: -42.898
Dist. restrs. and SS energy: 0.507 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 472
Temperature: 1.250000
Total energy: -508.457168 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.457168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.676961 (E_RNA)
where:
Base-Base interactions energy: -358.960
where: short stacking energy: -139.228
Base-Backbone interact. energy: -0.169
local terms energy: -149.547115
where:
bonds (distance) C4'-P energy: -22.986
bonds (distance) P-C4' energy: -28.604
flat angles C4'-P-C4' energy: -27.466
flat angles P-C4'-P energy: -22.640
tors. eta vs tors. theta energy: -47.852
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: 9, replica: 6
=====================================
Write number: 472
Temperature: 1.300000
Total energy: -496.549489 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -496.549489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -497.334897 (E_RNA)
where:
Base-Base interactions energy: -349.558
where: short stacking energy: -133.649
Base-Backbone interact. energy: -0.004
local terms energy: -147.772556
where:
bonds (distance) C4'-P energy: -25.817
bonds (distance) P-C4' energy: -31.299
flat angles C4'-P-C4' energy: -33.572
flat angles P-C4'-P energy: -15.379
tors. eta vs tors. theta energy: -41.706
Dist. restrs. and SS energy: 0.785 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 472
Temperature: 1.350000
Total energy: -421.901539 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -421.901539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -423.544621 (E_RNA)
where:
Base-Base interactions energy: -301.759
where: short stacking energy: -102.612
Base-Backbone interact. energy: -0.934
local terms energy: -120.851894
where:
bonds (distance) C4'-P energy: -28.535
bonds (distance) P-C4' energy: -25.889
flat angles C4'-P-C4' energy: -20.172
flat angles P-C4'-P energy: -13.607
tors. eta vs tors. theta energy: -32.648
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: 1, replica: 1
=====================================
Write number: 473
Temperature: 0.900000
Total energy: -560.813195 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.813195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.096937 (E_RNA)
where:
Base-Base interactions energy: -396.778
where: short stacking energy: -163.657
Base-Backbone interact. energy: -0.003
local terms energy: -164.315950
where:
bonds (distance) C4'-P energy: -25.117
bonds (distance) P-C4' energy: -31.731
flat angles C4'-P-C4' energy: -30.345
flat angles P-C4'-P energy: -27.755
tors. eta vs tors. theta energy: -49.367
Dist. restrs. and SS energy: 0.284 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 473
Temperature: 0.950000
Total energy: -553.966799 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.966799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.000634 (E_RNA)
where:
Base-Base interactions energy: -399.933
where: short stacking energy: -154.830
Base-Backbone interact. energy: -0.218
local terms energy: -154.320754
where:
bonds (distance) C4'-P energy: -30.913
bonds (distance) P-C4' energy: -19.202
flat angles C4'-P-C4' energy: -35.635
flat angles P-C4'-P energy: -21.624
tors. eta vs tors. theta energy: -46.947
Dist. restrs. and SS energy: 0.034 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.471 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 473
Temperature: 1.000000
Total energy: -549.357378 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.357378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.498375 (E_RNA)
where:
Base-Base interactions energy: -391.358
where: short stacking energy: -156.285
Base-Backbone interact. energy: -0.001
local terms energy: -158.140013
where:
bonds (distance) C4'-P energy: -25.150
bonds (distance) P-C4' energy: -26.550
flat angles C4'-P-C4' energy: -33.036
flat angles P-C4'-P energy: -24.357
tors. eta vs tors. theta energy: -49.047
Dist. restrs. and SS energy: 0.141 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 473
Temperature: 1.050000
Total energy: -548.626536 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.626536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.996225 (E_RNA)
where:
Base-Base interactions energy: -389.834
where: short stacking energy: -151.813
Base-Backbone interact. energy: -0.002
local terms energy: -159.159491
where:
bonds (distance) C4'-P energy: -30.939
bonds (distance) P-C4' energy: -23.567
flat angles C4'-P-C4' energy: -33.852
flat angles P-C4'-P energy: -23.076
tors. eta vs tors. theta energy: -47.725
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: 5
=====================================
Write number: 473
Temperature: 1.100000
Total energy: -530.740211 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.740211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.965457 (E_RNA)
where:
Base-Base interactions energy: -385.862
where: short stacking energy: -152.590
Base-Backbone interact. energy: -0.125
local terms energy: -144.978618
where:
bonds (distance) C4'-P energy: -22.102
bonds (distance) P-C4' energy: -21.645
flat angles C4'-P-C4' energy: -32.603
flat angles P-C4'-P energy: -19.996
tors. eta vs tors. theta energy: -48.633
Dist. restrs. and SS energy: 0.225 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 473
Temperature: 1.150000
Total energy: -522.860814 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.860814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.222812 (E_RNA)
where:
Base-Base interactions energy: -379.553
where: short stacking energy: -152.470
Base-Backbone interact. energy: -0.008
local terms energy: -146.435269
where:
bonds (distance) C4'-P energy: -24.329
bonds (distance) P-C4' energy: -24.247
flat angles C4'-P-C4' energy: -31.243
flat angles P-C4'-P energy: -20.051
tors. eta vs tors. theta energy: -46.565
Dist. restrs. and SS energy: 0.362 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.774 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 473
Temperature: 1.200000
Total energy: -521.962095 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.962095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.128232 (E_RNA)
where:
Base-Base interactions energy: -380.581
where: short stacking energy: -153.734
Base-Backbone interact. energy: -0.196
local terms energy: -141.351238
where:
bonds (distance) C4'-P energy: -21.830
bonds (distance) P-C4' energy: -25.647
flat angles C4'-P-C4' energy: -29.035
flat angles P-C4'-P energy: -21.026
tors. eta vs tors. theta energy: -43.813
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: 6
=====================================
Write number: 473
Temperature: 1.250000
Total energy: -511.405088 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.405088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.983011 (E_RNA)
where:
Base-Base interactions energy: -380.553
where: short stacking energy: -150.251
Base-Backbone interact. energy: -0.418
local terms energy: -131.011988
where:
bonds (distance) C4'-P energy: -15.757
bonds (distance) P-C4' energy: -23.243
flat angles C4'-P-C4' energy: -26.846
flat angles P-C4'-P energy: -16.400
tors. eta vs tors. theta energy: -48.766
Dist. restrs. and SS energy: 0.578 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 473
Temperature: 1.300000
Total energy: -484.055429 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -484.055429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -484.309344 (E_RNA)
where:
Base-Base interactions energy: -358.278
where: short stacking energy: -135.470
Base-Backbone interact. energy: -0.595
local terms energy: -125.436735
where:
bonds (distance) C4'-P energy: -15.807
bonds (distance) P-C4' energy: -19.961
flat angles C4'-P-C4' energy: -29.358
flat angles P-C4'-P energy: -15.998
tors. eta vs tors. theta energy: -44.312
Dist. restrs. and SS energy: 0.254 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 473
Temperature: 1.350000
Total energy: -442.651455 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -442.651455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -443.239937 (E_RNA)
where:
Base-Base interactions energy: -336.656
where: short stacking energy: -127.374
Base-Backbone interact. energy: 3.217
local terms energy: -109.800784
where:
bonds (distance) C4'-P energy: -22.734
bonds (distance) P-C4' energy: -16.858
flat angles C4'-P-C4' energy: -26.111
flat angles P-C4'-P energy: -11.748
tors. eta vs tors. theta energy: -32.350
Dist. restrs. and SS energy: 0.588 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 474
Temperature: 0.900000
Total energy: -561.109980 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.109980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.179057 (E_RNA)
where:
Base-Base interactions energy: -394.441
where: short stacking energy: -156.743
Base-Backbone interact. energy: -0.287
local terms energy: -167.957719
where:
bonds (distance) C4'-P energy: -23.976
bonds (distance) P-C4' energy: -33.216
flat angles C4'-P-C4' energy: -34.590
flat angles P-C4'-P energy: -25.411
tors. eta vs tors. theta energy: -50.765
Dist. restrs. and SS energy: 0.069 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.507 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 474
Temperature: 0.950000
Total energy: -548.170312 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.170312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.349005 (E_RNA)
where:
Base-Base interactions energy: -393.781
where: short stacking energy: -151.026
Base-Backbone interact. energy: -0.048
local terms energy: -156.080755
where:
bonds (distance) C4'-P energy: -26.325
bonds (distance) P-C4' energy: -32.058
flat angles C4'-P-C4' energy: -30.026
flat angles P-C4'-P energy: -21.403
tors. eta vs tors. theta energy: -46.268
Dist. restrs. and SS energy: 0.179 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.561 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 474
Temperature: 1.000000
Total energy: -538.687397 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.687397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.771639 (E_RNA)
where:
Base-Base interactions energy: -383.818
where: short stacking energy: -152.640
Base-Backbone interact. energy: -0.278
local terms energy: -154.675805
where:
bonds (distance) C4'-P energy: -29.509
bonds (distance) P-C4' energy: -26.741
flat angles C4'-P-C4' energy: -28.387
flat angles P-C4'-P energy: -24.184
tors. eta vs tors. theta energy: -45.854
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: 4, replica: 10
=====================================
Write number: 474
Temperature: 1.050000
Total energy: -537.040936 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.040936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.325044 (E_RNA)
where:
Base-Base interactions energy: -378.114
where: short stacking energy: -151.218
Base-Backbone interact. energy: -0.001
local terms energy: -160.090860
where:
bonds (distance) C4'-P energy: -27.700
bonds (distance) P-C4' energy: -29.869
flat angles C4'-P-C4' energy: -31.931
flat angles P-C4'-P energy: -22.297
tors. eta vs tors. theta energy: -48.294
Dist. restrs. and SS energy: 0.284 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.880 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 474
Temperature: 1.100000
Total energy: -534.287772 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.287772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.536422 (E_RNA)
where:
Base-Base interactions energy: -376.977
where: short stacking energy: -148.674
Base-Backbone interact. energy: -0.003
local terms energy: -159.915392
where:
bonds (distance) C4'-P energy: -24.314
bonds (distance) P-C4' energy: -30.223
flat angles C4'-P-C4' energy: -32.113
flat angles P-C4'-P energy: -26.007
tors. eta vs tors. theta energy: -47.258
Dist. restrs. and SS energy: 0.249 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.359 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 474
Temperature: 1.150000
Total energy: -538.030926 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.030926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.396591 (E_RNA)
where:
Base-Base interactions energy: -384.249
where: short stacking energy: -148.970
Base-Backbone interact. energy: -0.016
local terms energy: -154.131260
where:
bonds (distance) C4'-P energy: -20.787
bonds (distance) P-C4' energy: -32.378
flat angles C4'-P-C4' energy: -30.921
flat angles P-C4'-P energy: -23.231
tors. eta vs tors. theta energy: -46.814
Dist. restrs. and SS energy: 0.366 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 474
Temperature: 1.200000
Total energy: -511.215982 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.215982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.526383 (E_RNA)
where:
Base-Base interactions energy: -360.761
where: short stacking energy: -137.480
Base-Backbone interact. energy: -0.124
local terms energy: -150.641231
where:
bonds (distance) C4'-P energy: -32.850
bonds (distance) P-C4' energy: -22.994
flat angles C4'-P-C4' energy: -29.501
flat angles P-C4'-P energy: -19.846
tors. eta vs tors. theta energy: -45.449
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: 4
=====================================
Write number: 474
Temperature: 1.250000
Total energy: -506.968944 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.968944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.575414 (E_RNA)
where:
Base-Base interactions energy: -376.320
where: short stacking energy: -143.564
Base-Backbone interact. energy: -0.194
local terms energy: -131.061471
where:
bonds (distance) C4'-P energy: -11.634
bonds (distance) P-C4' energy: -21.827
flat angles C4'-P-C4' energy: -29.406
flat angles P-C4'-P energy: -23.820
tors. eta vs tors. theta energy: -44.374
Dist. restrs. and SS energy: 0.606 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 474
Temperature: 1.300000
Total energy: -456.010079 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -456.010079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -456.875297 (E_RNA)
where:
Base-Base interactions energy: -341.658
where: short stacking energy: -128.173
Base-Backbone interact. energy: -0.034
local terms energy: -115.183759
where:
bonds (distance) C4'-P energy: -24.352
bonds (distance) P-C4' energy: -16.105
flat angles C4'-P-C4' energy: -24.597
flat angles P-C4'-P energy: -14.794
tors. eta vs tors. theta energy: -35.335
Dist. restrs. and SS energy: 0.865 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 474
Temperature: 1.350000
Total energy: -494.789398 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -494.789398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -495.610303 (E_RNA)
where:
Base-Base interactions energy: -366.310
where: short stacking energy: -144.972
Base-Backbone interact. energy: -0.004
local terms energy: -130.162505
where:
bonds (distance) C4'-P energy: -23.824
bonds (distance) P-C4' energy: -16.479
flat angles C4'-P-C4' energy: -26.735
flat angles P-C4'-P energy: -18.517
tors. eta vs tors. theta energy: -44.608
Dist. restrs. and SS energy: 0.821 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.866 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 475
Temperature: 0.900000
Total energy: -561.442327 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.442327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.681152 (E_RNA)
where:
Base-Base interactions energy: -401.411
where: short stacking energy: -163.436
Base-Backbone interact. energy: -0.044
local terms energy: -160.325472
where:
bonds (distance) C4'-P energy: -20.066
bonds (distance) P-C4' energy: -28.393
flat angles C4'-P-C4' energy: -34.210
flat angles P-C4'-P energy: -24.511
tors. eta vs tors. theta energy: -53.145
Dist. restrs. and SS energy: 0.239 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.099 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 475
Temperature: 0.950000
Total energy: -554.721948 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.721948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.784340 (E_RNA)
where:
Base-Base interactions energy: -398.509
where: short stacking energy: -159.580
Base-Backbone interact. energy: -0.295
local terms energy: -156.111843
where:
bonds (distance) C4'-P energy: -28.409
bonds (distance) P-C4' energy: -27.301
flat angles C4'-P-C4' energy: -29.537
flat angles P-C4'-P energy: -21.828
tors. eta vs tors. theta energy: -49.037
Dist. restrs. and SS energy: 0.062 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.131 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 475
Temperature: 1.000000
Total energy: -550.501524 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.501524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.950764 (E_RNA)
where:
Base-Base interactions energy: -394.407
where: short stacking energy: -155.946
Base-Backbone interact. energy: -0.004
local terms energy: -156.813347
where:
bonds (distance) C4'-P energy: -24.103
bonds (distance) P-C4' energy: -30.064
flat angles C4'-P-C4' energy: -32.120
flat angles P-C4'-P energy: -20.712
tors. eta vs tors. theta energy: -49.814
Dist. restrs. and SS energy: 0.449 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.273 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 475
Temperature: 1.050000
Total energy: -547.439717 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.439717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.975021 (E_RNA)
where:
Base-Base interactions energy: -387.740
where: short stacking energy: -155.000
Base-Backbone interact. energy: -0.002
local terms energy: -160.245383
where:
bonds (distance) C4'-P energy: -30.568
bonds (distance) P-C4' energy: -25.492
flat angles C4'-P-C4' energy: -31.133
flat angles P-C4'-P energy: -24.172
tors. eta vs tors. theta energy: -48.880
Dist. restrs. and SS energy: 0.535 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.013 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 475
Temperature: 1.100000
Total energy: -519.725416 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.725416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.221033 (E_RNA)
where:
Base-Base interactions energy: -370.187
where: short stacking energy: -151.578
Base-Backbone interact. energy: -0.003
local terms energy: -150.407786
where:
bonds (distance) C4'-P energy: -25.981
bonds (distance) P-C4' energy: -25.325
flat angles C4'-P-C4' energy: -30.563
flat angles P-C4'-P energy: -22.922
tors. eta vs tors. theta energy: -45.616
Dist. restrs. and SS energy: 0.496 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.376 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 475
Temperature: 1.150000
Total energy: -512.002135 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.002135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.328650 (E_RNA)
where:
Base-Base interactions energy: -366.812
where: short stacking energy: -143.102
Base-Backbone interact. energy: -0.024
local terms energy: -145.658009
where:
bonds (distance) C4'-P energy: -26.815
bonds (distance) P-C4' energy: -23.389
flat angles C4'-P-C4' energy: -28.267
flat angles P-C4'-P energy: -22.051
tors. eta vs tors. theta energy: -45.137
Dist. restrs. and SS energy: 0.327 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.166 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 475
Temperature: 1.200000
Total energy: -506.209763 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.209763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.499613 (E_RNA)
where:
Base-Base interactions energy: -361.759
where: short stacking energy: -137.405
Base-Backbone interact. energy: -0.519
local terms energy: -144.274395
where:
bonds (distance) C4'-P energy: -21.973
bonds (distance) P-C4' energy: -30.319
flat angles C4'-P-C4' energy: -28.229
flat angles P-C4'-P energy: -20.880
tors. eta vs tors. theta energy: -42.874
Dist. restrs. and SS energy: 0.290 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.053 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 475
Temperature: 1.250000
Total energy: -507.920277 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.920277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.271455 (E_RNA)
where:
Base-Base interactions energy: -360.997
where: short stacking energy: -135.389
Base-Backbone interact. energy: 2.654
local terms energy: -149.928110
where:
bonds (distance) C4'-P energy: -24.896
bonds (distance) P-C4' energy: -25.929
flat angles C4'-P-C4' energy: -33.541
flat angles P-C4'-P energy: -22.119
tors. eta vs tors. theta energy: -43.443
Dist. restrs. and SS energy: 0.351 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 475
Temperature: 1.300000
Total energy: -454.144376 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -454.144376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -460.747280 (E_RNA)
where:
Base-Base interactions energy: -331.230
where: short stacking energy: -122.390
Base-Backbone interact. energy: 4.126
local terms energy: -133.643397
where:
bonds (distance) C4'-P energy: -23.297
bonds (distance) P-C4' energy: -31.884
flat angles C4'-P-C4' energy: -25.497
flat angles P-C4'-P energy: -18.183
tors. eta vs tors. theta energy: -34.783
Dist. restrs. and SS energy: 6.603 (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: 7
=====================================
Write number: 475
Temperature: 1.350000
Total energy: -488.781880 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -488.781880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -489.322863 (E_RNA)
where:
Base-Base interactions energy: -353.465
where: short stacking energy: -134.501
Base-Backbone interact. energy: -0.125
local terms energy: -140.131764
where:
bonds (distance) C4'-P energy: -24.090
bonds (distance) P-C4' energy: -19.539
flat angles C4'-P-C4' energy: -32.442
flat angles P-C4'-P energy: -19.393
tors. eta vs tors. theta energy: -44.667
Dist. restrs. and SS energy: 0.541 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 4.399 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 476
Temperature: 0.900000
Total energy: -568.812945 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -568.812945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -569.090590 (E_RNA)
where:
Base-Base interactions energy: -402.590
where: short stacking energy: -161.274
Base-Backbone interact. energy: -0.041
local terms energy: -166.459175
where:
bonds (distance) C4'-P energy: -28.495
bonds (distance) P-C4' energy: -30.721
flat angles C4'-P-C4' energy: -31.142
flat angles P-C4'-P energy: -26.562
tors. eta vs tors. theta energy: -49.539
Dist. restrs. and SS energy: 0.278 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 476
Temperature: 0.950000
Total energy: -549.257947 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.257947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.602808 (E_RNA)
where:
Base-Base interactions energy: -392.112
where: short stacking energy: -154.957
Base-Backbone interact. energy: -0.639
local terms energy: -156.852383
where:
bonds (distance) C4'-P energy: -28.935
bonds (distance) P-C4' energy: -32.949
flat angles C4'-P-C4' energy: -27.459
flat angles P-C4'-P energy: -22.822
tors. eta vs tors. theta energy: -44.686
Dist. restrs. and SS energy: 0.345 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 476
Temperature: 1.000000
Total energy: -548.725981 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.725981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.790095 (E_RNA)
where:
Base-Base interactions energy: -388.555
where: short stacking energy: -149.293
Base-Backbone interact. energy: -0.251
local terms energy: -159.984297
where:
bonds (distance) C4'-P energy: -29.140
bonds (distance) P-C4' energy: -29.688
flat angles C4'-P-C4' energy: -33.872
flat angles P-C4'-P energy: -23.423
tors. eta vs tors. theta energy: -43.862
Dist. restrs. and SS energy: 0.064 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 476
Temperature: 1.050000
Total energy: -542.775247 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.775247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.179917 (E_RNA)
where:
Base-Base interactions energy: -384.219
where: short stacking energy: -152.576
Base-Backbone interact. energy: -0.285
local terms energy: -158.676796
where:
bonds (distance) C4'-P energy: -28.073
bonds (distance) P-C4' energy: -26.605
flat angles C4'-P-C4' energy: -34.298
flat angles P-C4'-P energy: -22.633
tors. eta vs tors. theta energy: -47.068
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: 2
=====================================
Write number: 476
Temperature: 1.100000
Total energy: -527.844767 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.844767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.101037 (E_RNA)
where:
Base-Base interactions energy: -371.305
where: short stacking energy: -147.745
Base-Backbone interact. energy: 0.695
local terms energy: -157.491239
where:
bonds (distance) C4'-P energy: -27.621
bonds (distance) P-C4' energy: -28.896
flat angles C4'-P-C4' energy: -30.957
flat angles P-C4'-P energy: -25.001
tors. eta vs tors. theta energy: -45.016
Dist. restrs. and SS energy: 0.256 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 476
Temperature: 1.150000
Total energy: -505.492860 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.492860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.536080 (E_RNA)
where:
Base-Base interactions energy: -367.239
where: short stacking energy: -134.345
Base-Backbone interact. energy: -0.006
local terms energy: -138.394059
where:
bonds (distance) C4'-P energy: -28.782
bonds (distance) P-C4' energy: -20.883
flat angles C4'-P-C4' energy: -29.013
flat angles P-C4'-P energy: -16.871
tors. eta vs tors. theta energy: -42.845
Dist. restrs. and SS energy: 0.043 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.103 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 476
Temperature: 1.200000
Total energy: -503.736655 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.736655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.095204 (E_RNA)
where:
Base-Base interactions energy: -360.944
where: short stacking energy: -134.259
Base-Backbone interact. energy: 0.270
local terms energy: -143.421097
where:
bonds (distance) C4'-P energy: -23.929
bonds (distance) P-C4' energy: -27.486
flat angles C4'-P-C4' energy: -25.655
flat angles P-C4'-P energy: -23.264
tors. eta vs tors. theta energy: -43.087
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: 4
=====================================
Write number: 476
Temperature: 1.250000
Total energy: -506.288273 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.288273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.825954 (E_RNA)
where:
Base-Base interactions energy: -357.278
where: short stacking energy: -135.791
Base-Backbone interact. energy: -0.006
local terms energy: -149.542287
where:
bonds (distance) C4'-P energy: -24.917
bonds (distance) P-C4' energy: -29.067
flat angles C4'-P-C4' energy: -22.938
flat angles P-C4'-P energy: -26.761
tors. eta vs tors. theta energy: -45.859
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: 7
=====================================
Write number: 476
Temperature: 1.300000
Total energy: -504.336062 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.336062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.843811 (E_RNA)
where:
Base-Base interactions energy: -352.395
where: short stacking energy: -137.770
Base-Backbone interact. energy: -0.000
local terms energy: -153.599432
where:
bonds (distance) C4'-P energy: -22.524
bonds (distance) P-C4' energy: -28.838
flat angles C4'-P-C4' energy: -29.913
flat angles P-C4'-P energy: -26.302
tors. eta vs tors. theta energy: -46.022
Dist. restrs. and SS energy: 0.508 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.151 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 476
Temperature: 1.350000
Total energy: -457.420625 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -457.420625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -459.133464 (E_RNA)
where:
Base-Base interactions energy: -335.367
where: short stacking energy: -121.179
Base-Backbone interact. energy: -0.874
local terms energy: -124.415029
where:
bonds (distance) C4'-P energy: -23.563
bonds (distance) P-C4' energy: -24.240
flat angles C4'-P-C4' energy: -27.822
flat angles P-C4'-P energy: -14.471
tors. eta vs tors. theta energy: -34.319
Dist. restrs. and SS energy: 1.713 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.522 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 477
Temperature: 0.900000
Total energy: -564.113671 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -564.113671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -564.514242 (E_RNA)
where:
Base-Base interactions energy: -404.921
where: short stacking energy: -160.802
Base-Backbone interact. energy: -0.012
local terms energy: -161.569861
where:
bonds (distance) C4'-P energy: -25.202
bonds (distance) P-C4' energy: -26.648
flat angles C4'-P-C4' energy: -31.838
flat angles P-C4'-P energy: -26.444
tors. eta vs tors. theta energy: -51.438
Dist. restrs. and SS energy: 0.401 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.988 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 477
Temperature: 0.950000
Total energy: -551.930073 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.930073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.138694 (E_RNA)
where:
Base-Base interactions energy: -384.600
where: short stacking energy: -150.819
Base-Backbone interact. energy: -0.003
local terms energy: -167.536469
where:
bonds (distance) C4'-P energy: -28.916
bonds (distance) P-C4' energy: -33.165
flat angles C4'-P-C4' energy: -34.115
flat angles P-C4'-P energy: -22.539
tors. eta vs tors. theta energy: -48.801
Dist. restrs. and SS energy: 0.209 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 477
Temperature: 1.000000
Total energy: -544.383271 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.383271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.024860 (E_RNA)
where:
Base-Base interactions energy: -390.321
where: short stacking energy: -152.420
Base-Backbone interact. energy: -0.044
local terms energy: -154.659928
where:
bonds (distance) C4'-P energy: -19.606
bonds (distance) P-C4' energy: -29.598
flat angles C4'-P-C4' energy: -33.938
flat angles P-C4'-P energy: -24.390
tors. eta vs tors. theta energy: -47.129
Dist. restrs. and SS energy: 0.642 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 477
Temperature: 1.050000
Total energy: -533.646604 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.646604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.761736 (E_RNA)
where:
Base-Base interactions energy: -385.484
where: short stacking energy: -155.706
Base-Backbone interact. energy: -0.310
local terms energy: -148.056551
where:
bonds (distance) C4'-P energy: -19.377
bonds (distance) P-C4' energy: -32.051
flat angles C4'-P-C4' energy: -30.804
flat angles P-C4'-P energy: -19.213
tors. eta vs tors. theta energy: -46.611
Dist. restrs. and SS energy: 0.115 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.088 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 477
Temperature: 1.100000
Total energy: -529.446262 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.446262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.741881 (E_RNA)
where:
Base-Base interactions energy: -381.617
where: short stacking energy: -150.445
Base-Backbone interact. energy: -0.010
local terms energy: -148.115218
where:
bonds (distance) C4'-P energy: -27.413
bonds (distance) P-C4' energy: -24.033
flat angles C4'-P-C4' energy: -26.452
flat angles P-C4'-P energy: -24.815
tors. eta vs tors. theta energy: -45.401
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: 6, replica: 5
=====================================
Write number: 477
Temperature: 1.150000
Total energy: -512.433094 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.433094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.062933 (E_RNA)
where:
Base-Base interactions energy: -369.978
where: short stacking energy: -146.506
Base-Backbone interact. energy: 0.024
local terms energy: -143.109059
where:
bonds (distance) C4'-P energy: -27.121
bonds (distance) P-C4' energy: -19.574
flat angles C4'-P-C4' energy: -29.192
flat angles P-C4'-P energy: -23.320
tors. eta vs tors. theta energy: -43.901
Dist. restrs. and SS energy: 0.630 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 477
Temperature: 1.200000
Total energy: -506.684373 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.684373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.105159 (E_RNA)
where:
Base-Base interactions energy: -369.866
where: short stacking energy: -142.730
Base-Backbone interact. energy: -0.063
local terms energy: -137.269256
where:
bonds (distance) C4'-P energy: -24.823
bonds (distance) P-C4' energy: -18.406
flat angles C4'-P-C4' energy: -30.177
flat angles P-C4'-P energy: -19.285
tors. eta vs tors. theta energy: -44.578
Dist. restrs. and SS energy: 0.421 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.093 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 477
Temperature: 1.250000
Total energy: -505.038826 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.038826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.180619 (E_RNA)
where:
Base-Base interactions energy: -370.125
where: short stacking energy: -148.453
Base-Backbone interact. energy: -0.023
local terms energy: -137.097403
where:
bonds (distance) C4'-P energy: -24.946
bonds (distance) P-C4' energy: -23.284
flat angles C4'-P-C4' energy: -23.152
flat angles P-C4'-P energy: -20.091
tors. eta vs tors. theta energy: -45.624
Dist. restrs. and SS energy: 0.142 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.065 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 477
Temperature: 1.300000
Total energy: -503.743845 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.743845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.032057 (E_RNA)
where:
Base-Base interactions energy: -362.792
where: short stacking energy: -137.984
Base-Backbone interact. energy: 0.936
local terms energy: -142.175943
where:
bonds (distance) C4'-P energy: -26.228
bonds (distance) P-C4' energy: -23.417
flat angles C4'-P-C4' energy: -27.824
flat angles P-C4'-P energy: -19.760
tors. eta vs tors. theta energy: -44.946
Dist. restrs. and SS energy: 0.288 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 477
Temperature: 1.350000
Total energy: -437.395237 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -437.395237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -444.080255 (E_RNA)
where:
Base-Base interactions energy: -319.797
where: short stacking energy: -120.340
Base-Backbone interact. energy: -0.143
local terms energy: -124.140534
where:
bonds (distance) C4'-P energy: -19.718
bonds (distance) P-C4' energy: -22.240
flat angles C4'-P-C4' energy: -26.288
flat angles P-C4'-P energy: -22.847
tors. eta vs tors. theta energy: -33.049
Dist. restrs. and SS energy: 6.685 (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: 10
=====================================
Write number: 478
Temperature: 0.900000
Total energy: -571.460827 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -571.460827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -571.554260 (E_RNA)
where:
Base-Base interactions energy: -402.294
where: short stacking energy: -157.851
Base-Backbone interact. energy: -0.009
local terms energy: -169.251701
where:
bonds (distance) C4'-P energy: -26.721
bonds (distance) P-C4' energy: -31.722
flat angles C4'-P-C4' energy: -34.972
flat angles P-C4'-P energy: -24.780
tors. eta vs tors. theta energy: -51.057
Dist. restrs. and SS energy: 0.093 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 478
Temperature: 0.950000
Total energy: -559.671753 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.671753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.777481 (E_RNA)
where:
Base-Base interactions energy: -400.792
where: short stacking energy: -155.800
Base-Backbone interact. energy: -0.001
local terms energy: -158.985106
where:
bonds (distance) C4'-P energy: -26.777
bonds (distance) P-C4' energy: -32.449
flat angles C4'-P-C4' energy: -26.807
flat angles P-C4'-P energy: -24.123
tors. eta vs tors. theta energy: -48.829
Dist. restrs. and SS energy: 0.106 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 478
Temperature: 1.000000
Total energy: -552.394142 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.394142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.417393 (E_RNA)
where:
Base-Base interactions energy: -402.564
where: short stacking energy: -152.153
Base-Backbone interact. energy: -0.001
local terms energy: -149.852495
where:
bonds (distance) C4'-P energy: -19.991
bonds (distance) P-C4' energy: -30.072
flat angles C4'-P-C4' energy: -30.540
flat angles P-C4'-P energy: -19.722
tors. eta vs tors. theta energy: -49.528
Dist. restrs. and SS energy: 0.023 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 478
Temperature: 1.050000
Total energy: -540.543249 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.543249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.734370 (E_RNA)
where:
Base-Base interactions energy: -390.880
where: short stacking energy: -154.667
Base-Backbone interact. energy: -0.613
local terms energy: -149.655474
where:
bonds (distance) C4'-P energy: -21.663
bonds (distance) P-C4' energy: -29.665
flat angles C4'-P-C4' energy: -28.957
flat angles P-C4'-P energy: -21.775
tors. eta vs tors. theta energy: -47.595
Dist. restrs. and SS energy: 0.191 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.414 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 478
Temperature: 1.100000
Total energy: -520.166313 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.166313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.430417 (E_RNA)
where:
Base-Base interactions energy: -377.072
where: short stacking energy: -145.428
Base-Backbone interact. energy: 0.261
local terms energy: -143.619718
where:
bonds (distance) C4'-P energy: -24.943
bonds (distance) P-C4' energy: -26.266
flat angles C4'-P-C4' energy: -30.055
flat angles P-C4'-P energy: -19.217
tors. eta vs tors. theta energy: -43.140
Dist. restrs. and SS energy: 0.264 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 478
Temperature: 1.150000
Total energy: -529.402099 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.402099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.537756 (E_RNA)
where:
Base-Base interactions energy: -378.910
where: short stacking energy: -147.892
Base-Backbone interact. energy: -0.002
local terms energy: -150.773192
where:
bonds (distance) C4'-P energy: -24.894
bonds (distance) P-C4' energy: -22.865
flat angles C4'-P-C4' energy: -28.156
flat angles P-C4'-P energy: -23.833
tors. eta vs tors. theta energy: -51.025
Dist. restrs. and SS energy: 0.136 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.147 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 478
Temperature: 1.200000
Total energy: -514.288018 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.288018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.035262 (E_RNA)
where:
Base-Base interactions energy: -370.611
where: short stacking energy: -144.080
Base-Backbone interact. energy: 0.791
local terms energy: -145.650593
where:
bonds (distance) C4'-P energy: -24.844
bonds (distance) P-C4' energy: -21.860
flat angles C4'-P-C4' energy: -32.119
flat angles P-C4'-P energy: -20.365
tors. eta vs tors. theta energy: -46.463
Dist. restrs. and SS energy: 0.747 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.435 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 478
Temperature: 1.250000
Total energy: -512.417326 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.417326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.877832 (E_RNA)
where:
Base-Base interactions energy: -367.328
where: short stacking energy: -144.327
Base-Backbone interact. energy: -0.009
local terms energy: -145.541419
where:
bonds (distance) C4'-P energy: -24.988
bonds (distance) P-C4' energy: -23.820
flat angles C4'-P-C4' energy: -31.623
flat angles P-C4'-P energy: -22.034
tors. eta vs tors. theta energy: -43.077
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: 478
Temperature: 1.300000
Total energy: -483.406865 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -483.406865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -483.839532 (E_RNA)
where:
Base-Base interactions energy: -341.890
where: short stacking energy: -129.200
Base-Backbone interact. energy: -0.112
local terms energy: -141.837223
where:
bonds (distance) C4'-P energy: -24.245
bonds (distance) P-C4' energy: -26.177
flat angles C4'-P-C4' energy: -29.093
flat angles P-C4'-P energy: -14.588
tors. eta vs tors. theta energy: -47.735
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: 10, replica: 8
=====================================
Write number: 478
Temperature: 1.350000
Total energy: -440.301225 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -440.301225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -442.859401 (E_RNA)
where:
Base-Base interactions energy: -319.058
where: short stacking energy: -119.039
Base-Backbone interact. energy: 1.739
local terms energy: -125.540130
where:
bonds (distance) C4'-P energy: -20.167
bonds (distance) P-C4' energy: -26.566
flat angles C4'-P-C4' energy: -26.534
flat angles P-C4'-P energy: -21.031
tors. eta vs tors. theta energy: -31.241
Dist. restrs. and SS energy: 2.558 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 479
Temperature: 0.900000
Total energy: -559.159143 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.159143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.266335 (E_RNA)
where:
Base-Base interactions energy: -398.120
where: short stacking energy: -155.321
Base-Backbone interact. energy: -0.016
local terms energy: -161.364183
where:
bonds (distance) C4'-P energy: -32.891
bonds (distance) P-C4' energy: -27.024
flat angles C4'-P-C4' energy: -32.536
flat angles P-C4'-P energy: -21.582
tors. eta vs tors. theta energy: -47.331
Dist. restrs. and SS energy: 0.107 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.233 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 479
Temperature: 0.950000
Total energy: -545.749788 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.749788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.123730 (E_RNA)
where:
Base-Base interactions energy: -387.105
where: short stacking energy: -148.267
Base-Backbone interact. energy: -0.001
local terms energy: -159.017338
where:
bonds (distance) C4'-P energy: -26.861
bonds (distance) P-C4' energy: -28.123
flat angles C4'-P-C4' energy: -31.335
flat angles P-C4'-P energy: -27.169
tors. eta vs tors. theta energy: -45.530
Dist. restrs. and SS energy: 0.374 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 479
Temperature: 1.000000
Total energy: -549.843785 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.843785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.231095 (E_RNA)
where:
Base-Base interactions energy: -381.410
where: short stacking energy: -156.875
Base-Backbone interact. energy: -0.015
local terms energy: -168.806491
where:
bonds (distance) C4'-P energy: -25.776
bonds (distance) P-C4' energy: -33.858
flat angles C4'-P-C4' energy: -34.214
flat angles P-C4'-P energy: -25.706
tors. eta vs tors. theta energy: -49.252
Dist. restrs. and SS energy: 0.387 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 479
Temperature: 1.050000
Total energy: -529.017153 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.017153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.227195 (E_RNA)
where:
Base-Base interactions energy: -376.131
where: short stacking energy: -149.036
Base-Backbone interact. energy: 1.826
local terms energy: -156.198363
where:
bonds (distance) C4'-P energy: -27.617
bonds (distance) P-C4' energy: -31.363
flat angles C4'-P-C4' energy: -27.890
flat angles P-C4'-P energy: -24.595
tors. eta vs tors. theta energy: -44.734
Dist. restrs. and SS energy: 0.210 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.276 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 479
Temperature: 1.100000
Total energy: -525.430510 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.430510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.477224 (E_RNA)
where:
Base-Base interactions energy: -374.968
where: short stacking energy: -145.635
Base-Backbone interact. energy: -0.018
local terms energy: -150.491495
where:
bonds (distance) C4'-P energy: -28.211
bonds (distance) P-C4' energy: -27.436
flat angles C4'-P-C4' energy: -31.538
flat angles P-C4'-P energy: -20.870
tors. eta vs tors. theta energy: -42.437
Dist. restrs. and SS energy: 0.047 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 479
Temperature: 1.150000
Total energy: -529.015277 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.015277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.191150 (E_RNA)
where:
Base-Base interactions energy: -376.824
where: short stacking energy: -151.351
Base-Backbone interact. energy: -0.787
local terms energy: -152.396325
where:
bonds (distance) C4'-P energy: -23.789
bonds (distance) P-C4' energy: -29.282
flat angles C4'-P-C4' energy: -30.637
flat angles P-C4'-P energy: -21.486
tors. eta vs tors. theta energy: -47.202
Dist. restrs. and SS energy: 0.176 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.817 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 479
Temperature: 1.200000
Total energy: -522.517020 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.517020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.041989 (E_RNA)
where:
Base-Base interactions energy: -372.953
where: short stacking energy: -143.835
Base-Backbone interact. energy: 0.163
local terms energy: -150.481731
where:
bonds (distance) C4'-P energy: -27.074
bonds (distance) P-C4' energy: -20.900
flat angles C4'-P-C4' energy: -32.636
flat angles P-C4'-P energy: -22.979
tors. eta vs tors. theta energy: -46.893
Dist. restrs. and SS energy: 0.525 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.231 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 479
Temperature: 1.250000
Total energy: -489.443769 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -489.443769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -489.930464 (E_RNA)
where:
Base-Base interactions energy: -360.402
where: short stacking energy: -141.762
Base-Backbone interact. energy: -0.038
local terms energy: -130.814493
where:
bonds (distance) C4'-P energy: -19.508
bonds (distance) P-C4' energy: -17.463
flat angles C4'-P-C4' energy: -28.457
flat angles P-C4'-P energy: -21.038
tors. eta vs tors. theta energy: -44.349
Dist. restrs. and SS energy: 0.487 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.324 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 479
Temperature: 1.300000
Total energy: -488.961748 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -488.961748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -489.181549 (E_RNA)
where:
Base-Base interactions energy: -354.216
where: short stacking energy: -134.869
Base-Backbone interact. energy: -0.046
local terms energy: -134.919370
where:
bonds (distance) C4'-P energy: -28.327
bonds (distance) P-C4' energy: -15.171
flat angles C4'-P-C4' energy: -29.500
flat angles P-C4'-P energy: -19.353
tors. eta vs tors. theta energy: -42.569
Dist. restrs. and SS energy: 0.220 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 479
Temperature: 1.350000
Total energy: -436.611257 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -436.611257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -439.685660 (E_RNA)
where:
Base-Base interactions energy: -320.117
where: short stacking energy: -123.986
Base-Backbone interact. energy: 1.274
local terms energy: -120.842592
where:
bonds (distance) C4'-P energy: -25.577
bonds (distance) P-C4' energy: -19.111
flat angles C4'-P-C4' energy: -24.941
flat angles P-C4'-P energy: -16.817
tors. eta vs tors. theta energy: -34.397
Dist. restrs. and SS energy: 3.074 (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: 10
=====================================
Write number: 480
Temperature: 0.900000
Total energy: -564.513757 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -564.513757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -564.636144 (E_RNA)
where:
Base-Base interactions energy: -393.345
where: short stacking energy: -161.206
Base-Backbone interact. energy: -0.122
local terms energy: -172.294354
where:
bonds (distance) C4'-P energy: -31.110
bonds (distance) P-C4' energy: -32.901
flat angles C4'-P-C4' energy: -32.420
flat angles P-C4'-P energy: -26.107
tors. eta vs tors. theta energy: -49.756
Dist. restrs. and SS energy: 0.122 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.126 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 480
Temperature: 0.950000
Total energy: -561.452883 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.452883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.769736 (E_RNA)
where:
Base-Base interactions energy: -396.557
where: short stacking energy: -159.894
Base-Backbone interact. energy: -0.457
local terms energy: -164.755423
where:
bonds (distance) C4'-P energy: -27.742
bonds (distance) P-C4' energy: -26.116
flat angles C4'-P-C4' energy: -37.424
flat angles P-C4'-P energy: -23.761
tors. eta vs tors. theta energy: -49.712
Dist. restrs. and SS energy: 0.317 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 480
Temperature: 1.000000
Total energy: -532.894966 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.894966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.062025 (E_RNA)
where:
Base-Base interactions energy: -387.183
where: short stacking energy: -149.429
Base-Backbone interact. energy: 0.362
local terms energy: -146.240320
where:
bonds (distance) C4'-P energy: -27.257
bonds (distance) P-C4' energy: -22.832
flat angles C4'-P-C4' energy: -30.889
flat angles P-C4'-P energy: -24.373
tors. eta vs tors. theta energy: -40.889
Dist. restrs. and SS energy: 0.167 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 480
Temperature: 1.050000
Total energy: -549.327301 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.327301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.673778 (E_RNA)
where:
Base-Base interactions energy: -391.216
where: short stacking energy: -152.605
Base-Backbone interact. energy: -0.002
local terms energy: -158.828620
where:
bonds (distance) C4'-P energy: -23.349
bonds (distance) P-C4' energy: -29.655
flat angles C4'-P-C4' energy: -31.058
flat angles P-C4'-P energy: -26.802
tors. eta vs tors. theta energy: -47.964
Dist. restrs. and SS energy: 0.346 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.373 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 480
Temperature: 1.100000
Total energy: -527.317096 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.317096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.430578 (E_RNA)
where:
Base-Base interactions energy: -382.763
where: short stacking energy: -145.801
Base-Backbone interact. energy: -0.130
local terms energy: -144.967599
where:
bonds (distance) C4'-P energy: -24.257
bonds (distance) P-C4' energy: -25.159
flat angles C4'-P-C4' energy: -31.012
flat angles P-C4'-P energy: -23.416
tors. eta vs tors. theta energy: -41.124
Dist. restrs. and SS energy: 0.113 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.430 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 480
Temperature: 1.150000
Total energy: -518.391137 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.391137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.486381 (E_RNA)
where:
Base-Base interactions energy: -385.513
where: short stacking energy: -150.893
Base-Backbone interact. energy: -0.018
local terms energy: -132.955922
where:
bonds (distance) C4'-P energy: -22.046
bonds (distance) P-C4' energy: -19.090
flat angles C4'-P-C4' energy: -27.879
flat angles P-C4'-P energy: -17.437
tors. eta vs tors. theta energy: -46.504
Dist. restrs. and SS energy: 0.095 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 480
Temperature: 1.200000
Total energy: -526.825971 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.825971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.131144 (E_RNA)
where:
Base-Base interactions energy: -372.935
where: short stacking energy: -145.966
Base-Backbone interact. energy: -0.088
local terms energy: -154.107485
where:
bonds (distance) C4'-P energy: -26.059
bonds (distance) P-C4' energy: -31.075
flat angles C4'-P-C4' energy: -26.418
flat angles P-C4'-P energy: -23.787
tors. eta vs tors. theta energy: -46.768
Dist. restrs. and SS energy: 0.305 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 480
Temperature: 1.250000
Total energy: -508.189609 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.189609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.675038 (E_RNA)
where:
Base-Base interactions energy: -368.147
where: short stacking energy: -148.160
Base-Backbone interact. energy: -0.076
local terms energy: -140.451761
where:
bonds (distance) C4'-P energy: -19.925
bonds (distance) P-C4' energy: -28.011
flat angles C4'-P-C4' energy: -29.682
flat angles P-C4'-P energy: -17.192
tors. eta vs tors. theta energy: -45.642
Dist. restrs. and SS energy: 0.485 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 480
Temperature: 1.300000
Total energy: -431.722681 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -431.722681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -433.522499 (E_RNA)
where:
Base-Base interactions energy: -308.481
where: short stacking energy: -109.003
Base-Backbone interact. energy: 0.876
local terms energy: -125.918360
where:
bonds (distance) C4'-P energy: -20.514
bonds (distance) P-C4' energy: -35.069
flat angles C4'-P-C4' energy: -22.544
flat angles P-C4'-P energy: -14.483
tors. eta vs tors. theta energy: -33.309
Dist. restrs. and SS energy: 1.800 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 480
Temperature: 1.350000
Total energy: -480.888774 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -480.888774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -481.885088 (E_RNA)
where:
Base-Base interactions energy: -347.163
where: short stacking energy: -130.870
Base-Backbone interact. energy: -0.632
local terms energy: -134.089397
where:
bonds (distance) C4'-P energy: -24.076
bonds (distance) P-C4' energy: -28.563
flat angles C4'-P-C4' energy: -22.838
flat angles P-C4'-P energy: -13.232
tors. eta vs tors. theta energy: -45.380
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: 10
=====================================
Write number: 481
Temperature: 0.900000
Total energy: -555.168114 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.168114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.690252 (E_RNA)
where:
Base-Base interactions energy: -398.811
where: short stacking energy: -163.118
Base-Backbone interact. energy: -0.061
local terms energy: -159.621828
where:
bonds (distance) C4'-P energy: -25.272
bonds (distance) P-C4' energy: -28.875
flat angles C4'-P-C4' energy: -33.861
flat angles P-C4'-P energy: -22.461
tors. eta vs tors. theta energy: -49.153
Dist. restrs. and SS energy: 0.522 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.803 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 481
Temperature: 0.950000
Total energy: -558.112728 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.112728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.817073 (E_RNA)
where:
Base-Base interactions energy: -401.877
where: short stacking energy: -165.114
Base-Backbone interact. energy: 0.545
local terms energy: -157.484924
where:
bonds (distance) C4'-P energy: -22.441
bonds (distance) P-C4' energy: -26.725
flat angles C4'-P-C4' energy: -32.354
flat angles P-C4'-P energy: -25.779
tors. eta vs tors. theta energy: -50.186
Dist. restrs. and SS energy: 0.704 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 481
Temperature: 1.000000
Total energy: -544.013419 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.013419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.199597 (E_RNA)
where:
Base-Base interactions energy: -383.497
where: short stacking energy: -154.088
Base-Backbone interact. energy: 2.215
local terms energy: -162.918004
where:
bonds (distance) C4'-P energy: -24.515
bonds (distance) P-C4' energy: -33.116
flat angles C4'-P-C4' energy: -34.552
flat angles P-C4'-P energy: -25.910
tors. eta vs tors. theta energy: -44.825
Dist. restrs. and SS energy: 0.186 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 481
Temperature: 1.050000
Total energy: -537.100345 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.100345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.602908 (E_RNA)
where:
Base-Base interactions energy: -382.031
where: short stacking energy: -159.525
Base-Backbone interact. energy: -0.657
local terms energy: -154.914674
where:
bonds (distance) C4'-P energy: -24.686
bonds (distance) P-C4' energy: -23.948
flat angles C4'-P-C4' energy: -32.832
flat angles P-C4'-P energy: -23.629
tors. eta vs tors. theta energy: -49.820
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: 481
Temperature: 1.100000
Total energy: -547.377363 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.377363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.616224 (E_RNA)
where:
Base-Base interactions energy: -390.696
where: short stacking energy: -147.224
Base-Backbone interact. energy: -0.010
local terms energy: -157.731617
where:
bonds (distance) C4'-P energy: -28.699
bonds (distance) P-C4' energy: -28.078
flat angles C4'-P-C4' energy: -29.616
flat angles P-C4'-P energy: -24.792
tors. eta vs tors. theta energy: -46.547
Dist. restrs. and SS energy: 0.239 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.821 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 481
Temperature: 1.150000
Total energy: -527.272321 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.272321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.557198 (E_RNA)
where:
Base-Base interactions energy: -375.003
where: short stacking energy: -142.375
Base-Backbone interact. energy: -0.014
local terms energy: -152.540070
where:
bonds (distance) C4'-P energy: -28.599
bonds (distance) P-C4' energy: -29.696
flat angles C4'-P-C4' energy: -31.691
flat angles P-C4'-P energy: -18.675
tors. eta vs tors. theta energy: -43.879
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: 7, replica: 2
=====================================
Write number: 481
Temperature: 1.200000
Total energy: -507.450061 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.450061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.633797 (E_RNA)
where:
Base-Base interactions energy: -369.598
where: short stacking energy: -149.525
Base-Backbone interact. energy: -0.186
local terms energy: -137.849620
where:
bonds (distance) C4'-P energy: -17.458
bonds (distance) P-C4' energy: -23.213
flat angles C4'-P-C4' energy: -31.023
flat angles P-C4'-P energy: -21.042
tors. eta vs tors. theta energy: -45.114
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: 8, replica: 1
=====================================
Write number: 481
Temperature: 1.250000
Total energy: -496.415453 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -496.415453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -497.117545 (E_RNA)
where:
Base-Base interactions energy: -353.386
where: short stacking energy: -132.134
Base-Backbone interact. energy: 0.027
local terms energy: -143.758692
where:
bonds (distance) C4'-P energy: -29.650
bonds (distance) P-C4' energy: -28.118
flat angles C4'-P-C4' energy: -25.827
flat angles P-C4'-P energy: -20.027
tors. eta vs tors. theta energy: -40.136
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: 8
=====================================
Write number: 481
Temperature: 1.300000
Total energy: -433.061248 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -433.061248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -437.276177 (E_RNA)
where:
Base-Base interactions energy: -306.183
where: short stacking energy: -118.168
Base-Backbone interact. energy: -0.425
local terms energy: -130.668809
where:
bonds (distance) C4'-P energy: -27.592
bonds (distance) P-C4' energy: -28.322
flat angles C4'-P-C4' energy: -23.072
flat angles P-C4'-P energy: -19.934
tors. eta vs tors. theta energy: -31.749
Dist. restrs. and SS energy: 4.215 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 481
Temperature: 1.350000
Total energy: -496.644933 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -496.644933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -496.802866 (E_RNA)
where:
Base-Base interactions energy: -367.279
where: short stacking energy: -141.980
Base-Backbone interact. energy: -0.439
local terms energy: -130.672721
where:
bonds (distance) C4'-P energy: -21.125
bonds (distance) P-C4' energy: -23.254
flat angles C4'-P-C4' energy: -26.335
flat angles P-C4'-P energy: -15.089
tors. eta vs tors. theta energy: -44.871
Dist. restrs. and SS energy: 0.158 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.588 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 482
Temperature: 0.900000
Total energy: -556.161776 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.161776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.346013 (E_RNA)
where:
Base-Base interactions energy: -396.009
where: short stacking energy: -152.709
Base-Backbone interact. energy: -0.260
local terms energy: -160.077061
where:
bonds (distance) C4'-P energy: -28.787
bonds (distance) P-C4' energy: -33.257
flat angles C4'-P-C4' energy: -30.200
flat angles P-C4'-P energy: -20.276
tors. eta vs tors. theta energy: -47.557
Dist. restrs. and SS energy: 0.184 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 482
Temperature: 0.950000
Total energy: -553.803983 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.803983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.791593 (E_RNA)
where:
Base-Base interactions energy: -395.086
where: short stacking energy: -163.033
Base-Backbone interact. energy: 0.123
local terms energy: -160.158730
where:
bonds (distance) C4'-P energy: -26.917
bonds (distance) P-C4' energy: -27.659
flat angles C4'-P-C4' energy: -34.269
flat angles P-C4'-P energy: -22.979
tors. eta vs tors. theta energy: -48.334
Dist. restrs. and SS energy: 0.988 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.330 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 482
Temperature: 1.000000
Total energy: -531.161955 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.161955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.572119 (E_RNA)
where:
Base-Base interactions energy: -378.724
where: short stacking energy: -145.406
Base-Backbone interact. energy: 0.859
local terms energy: -153.707384
where:
bonds (distance) C4'-P energy: -30.089
bonds (distance) P-C4' energy: -30.612
flat angles C4'-P-C4' energy: -27.536
flat angles P-C4'-P energy: -23.909
tors. eta vs tors. theta energy: -41.561
Dist. restrs. and SS energy: 0.410 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 482
Temperature: 1.050000
Total energy: -537.256634 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.256634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.765704 (E_RNA)
where:
Base-Base interactions energy: -388.650
where: short stacking energy: -153.785
Base-Backbone interact. energy: -0.064
local terms energy: -149.052116
where:
bonds (distance) C4'-P energy: -25.518
bonds (distance) P-C4' energy: -29.980
flat angles C4'-P-C4' energy: -28.821
flat angles P-C4'-P energy: -17.821
tors. eta vs tors. theta energy: -46.912
Dist. restrs. and SS energy: 0.509 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 482
Temperature: 1.100000
Total energy: -532.248503 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.248503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.392432 (E_RNA)
where:
Base-Base interactions energy: -378.768
where: short stacking energy: -152.650
Base-Backbone interact. energy: -0.017
local terms energy: -153.607528
where:
bonds (distance) C4'-P energy: -26.783
bonds (distance) P-C4' energy: -28.715
flat angles C4'-P-C4' energy: -28.420
flat angles P-C4'-P energy: -23.031
tors. eta vs tors. theta energy: -46.659
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: 9
=====================================
Write number: 482
Temperature: 1.150000
Total energy: -521.802231 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.802231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.151402 (E_RNA)
where:
Base-Base interactions energy: -381.052
where: short stacking energy: -146.502
Base-Backbone interact. energy: -0.001
local terms energy: -141.098701
where:
bonds (distance) C4'-P energy: -22.370
bonds (distance) P-C4' energy: -22.753
flat angles C4'-P-C4' energy: -30.122
flat angles P-C4'-P energy: -22.908
tors. eta vs tors. theta energy: -42.946
Dist. restrs. and SS energy: 0.349 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 482
Temperature: 1.200000
Total energy: -501.131773 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.131773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.618192 (E_RNA)
where:
Base-Base interactions energy: -355.809
where: short stacking energy: -136.145
Base-Backbone interact. energy: -0.218
local terms energy: -145.591286
where:
bonds (distance) C4'-P energy: -29.241
bonds (distance) P-C4' energy: -27.050
flat angles C4'-P-C4' energy: -29.441
flat angles P-C4'-P energy: -19.990
tors. eta vs tors. theta energy: -39.869
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: 1
=====================================
Write number: 482
Temperature: 1.250000
Total energy: -498.952163 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -498.952163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.371345 (E_RNA)
where:
Base-Base interactions energy: -358.158
where: short stacking energy: -134.329
Base-Backbone interact. energy: -0.006
local terms energy: -142.675593
where:
bonds (distance) C4'-P energy: -29.410
bonds (distance) P-C4' energy: -23.699
flat angles C4'-P-C4' energy: -27.872
flat angles P-C4'-P energy: -17.204
tors. eta vs tors. theta energy: -44.491
Dist. restrs. and SS energy: 0.419 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.468 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 482
Temperature: 1.300000
Total energy: -511.517699 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.517699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.148468 (E_RNA)
where:
Base-Base interactions energy: -370.378
where: short stacking energy: -145.048
Base-Backbone interact. energy: -0.422
local terms energy: -141.442441
where:
bonds (distance) C4'-P energy: -26.345
bonds (distance) P-C4' energy: -27.441
flat angles C4'-P-C4' energy: -22.410
flat angles P-C4'-P energy: -19.549
tors. eta vs tors. theta energy: -45.697
Dist. restrs. and SS energy: 0.631 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.095 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 482
Temperature: 1.350000
Total energy: -423.814399 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -423.814399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -425.490390 (E_RNA)
where:
Base-Base interactions energy: -310.025
where: short stacking energy: -107.768
Base-Backbone interact. energy: -0.533
local terms energy: -114.932529
where:
bonds (distance) C4'-P energy: -15.549
bonds (distance) P-C4' energy: -21.496
flat angles C4'-P-C4' energy: -27.465
flat angles P-C4'-P energy: -20.767
tors. eta vs tors. theta energy: -29.655
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: 3
=====================================
Write number: 483
Temperature: 0.900000
Total energy: -558.973427 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.973427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.278641 (E_RNA)
where:
Base-Base interactions energy: -397.561
where: short stacking energy: -157.824
Base-Backbone interact. energy: -0.001
local terms energy: -161.750172
where:
bonds (distance) C4'-P energy: -25.022
bonds (distance) P-C4' energy: -26.850
flat angles C4'-P-C4' energy: -36.771
flat angles P-C4'-P energy: -26.706
tors. eta vs tors. theta energy: -46.401
Dist. restrs. and SS energy: 0.305 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.034 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 483
Temperature: 0.950000
Total energy: -550.108915 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.108915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.498697 (E_RNA)
where:
Base-Base interactions energy: -391.348
where: short stacking energy: -151.991
Base-Backbone interact. energy: -0.011
local terms energy: -159.660110
where:
bonds (distance) C4'-P energy: -20.128
bonds (distance) P-C4' energy: -30.608
flat angles C4'-P-C4' energy: -32.736
flat angles P-C4'-P energy: -25.897
tors. eta vs tors. theta energy: -50.291
Dist. restrs. and SS energy: 0.390 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.520 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 483
Temperature: 1.000000
Total energy: -527.577155 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.577155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.989397 (E_RNA)
where:
Base-Base interactions energy: -376.048
where: short stacking energy: -142.863
Base-Backbone interact. energy: 2.404
local terms energy: -154.344752
where:
bonds (distance) C4'-P energy: -31.282
bonds (distance) P-C4' energy: -32.018
flat angles C4'-P-C4' energy: -27.134
flat angles P-C4'-P energy: -19.173
tors. eta vs tors. theta energy: -44.738
Dist. restrs. and SS energy: 0.412 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 483
Temperature: 1.050000
Total energy: -539.214608 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.214608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.405714 (E_RNA)
where:
Base-Base interactions energy: -385.667
where: short stacking energy: -148.810
Base-Backbone interact. energy: -0.033
local terms energy: -153.705382
where:
bonds (distance) C4'-P energy: -27.000
bonds (distance) P-C4' energy: -30.782
flat angles C4'-P-C4' energy: -30.211
flat angles P-C4'-P energy: -21.961
tors. eta vs tors. theta energy: -43.750
Dist. restrs. and SS energy: 0.191 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 483
Temperature: 1.100000
Total energy: -530.247139 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.247139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.593148 (E_RNA)
where:
Base-Base interactions energy: -383.719
where: short stacking energy: -149.485
Base-Backbone interact. energy: 0.437
local terms energy: -147.311525
where:
bonds (distance) C4'-P energy: -19.612
bonds (distance) P-C4' energy: -28.092
flat angles C4'-P-C4' energy: -28.316
flat angles P-C4'-P energy: -23.497
tors. eta vs tors. theta energy: -47.794
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: 9
=====================================
Write number: 483
Temperature: 1.150000
Total energy: -527.911758 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.911758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.192946 (E_RNA)
where:
Base-Base interactions energy: -376.184
where: short stacking energy: -147.516
Base-Backbone interact. energy: -0.001
local terms energy: -152.007203
where:
bonds (distance) C4'-P energy: -29.466
bonds (distance) P-C4' energy: -24.725
flat angles C4'-P-C4' energy: -28.961
flat angles P-C4'-P energy: -20.443
tors. eta vs tors. theta energy: -48.411
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: 2
=====================================
Write number: 483
Temperature: 1.200000
Total energy: -497.540611 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -497.540611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -498.090615 (E_RNA)
where:
Base-Base interactions energy: -354.772
where: short stacking energy: -142.533
Base-Backbone interact. energy: -0.006
local terms energy: -143.312962
where:
bonds (distance) C4'-P energy: -16.991
bonds (distance) P-C4' energy: -32.070
flat angles C4'-P-C4' energy: -30.038
flat angles P-C4'-P energy: -19.880
tors. eta vs tors. theta energy: -44.334
Dist. restrs. and SS energy: 0.550 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 483
Temperature: 1.250000
Total energy: -521.451469 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.451469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.113625 (E_RNA)
where:
Base-Base interactions energy: -370.707
where: short stacking energy: -148.746
Base-Backbone interact. energy: -0.002
local terms energy: -151.634173
where:
bonds (distance) C4'-P energy: -27.554
bonds (distance) P-C4' energy: -25.508
flat angles C4'-P-C4' energy: -29.425
flat angles P-C4'-P energy: -23.822
tors. eta vs tors. theta energy: -45.325
Dist. restrs. and SS energy: 0.662 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.229 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 483
Temperature: 1.300000
Total energy: -498.930559 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -498.930559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.263372 (E_RNA)
where:
Base-Base interactions energy: -371.290
where: short stacking energy: -140.716
Base-Backbone interact. energy: -0.086
local terms energy: -127.887221
where:
bonds (distance) C4'-P energy: -12.353
bonds (distance) P-C4' energy: -26.101
flat angles C4'-P-C4' energy: -31.414
flat angles P-C4'-P energy: -17.793
tors. eta vs tors. theta energy: -40.227
Dist. restrs. and SS energy: 0.333 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 483
Temperature: 1.350000
Total energy: -436.327371 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -436.327371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -438.223086 (E_RNA)
where:
Base-Base interactions energy: -307.780
where: short stacking energy: -103.761
Base-Backbone interact. energy: -0.079
local terms energy: -130.364379
where:
bonds (distance) C4'-P energy: -24.736
bonds (distance) P-C4' energy: -27.939
flat angles C4'-P-C4' energy: -30.365
flat angles P-C4'-P energy: -19.044
tors. eta vs tors. theta energy: -28.280
Dist. restrs. and SS energy: 1.896 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 484
Temperature: 0.900000
Total energy: -554.121542 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.121542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.344715 (E_RNA)
where:
Base-Base interactions energy: -402.091
where: short stacking energy: -157.383
Base-Backbone interact. energy: -0.240
local terms energy: -152.013011
where:
bonds (distance) C4'-P energy: -22.943
bonds (distance) P-C4' energy: -24.774
flat angles C4'-P-C4' energy: -33.631
flat angles P-C4'-P energy: -24.997
tors. eta vs tors. theta energy: -45.667
Dist. restrs. and SS energy: 0.223 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 484
Temperature: 0.950000
Total energy: -555.581086 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.581086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.765683 (E_RNA)
where:
Base-Base interactions energy: -399.058
where: short stacking energy: -156.089
Base-Backbone interact. energy: -0.008
local terms energy: -156.699927
where:
bonds (distance) C4'-P energy: -29.807
bonds (distance) P-C4' energy: -22.150
flat angles C4'-P-C4' energy: -32.433
flat angles P-C4'-P energy: -22.108
tors. eta vs tors. theta energy: -50.202
Dist. restrs. and SS energy: 0.185 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 484
Temperature: 1.000000
Total energy: -545.093720 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.093720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.462935 (E_RNA)
where:
Base-Base interactions energy: -382.289
where: short stacking energy: -152.889
Base-Backbone interact. energy: -0.046
local terms energy: -163.407371
where:
bonds (distance) C4'-P energy: -27.421
bonds (distance) P-C4' energy: -28.968
flat angles C4'-P-C4' energy: -33.908
flat angles P-C4'-P energy: -26.740
tors. eta vs tors. theta energy: -46.369
Dist. restrs. and SS energy: 0.369 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.279 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 484
Temperature: 1.050000
Total energy: -534.548127 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.548127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.761269 (E_RNA)
where:
Base-Base interactions energy: -390.426
where: short stacking energy: -147.950
Base-Backbone interact. energy: 0.206
local terms energy: -144.540886
where:
bonds (distance) C4'-P energy: -24.313
bonds (distance) P-C4' energy: -24.691
flat angles C4'-P-C4' energy: -31.575
flat angles P-C4'-P energy: -21.703
tors. eta vs tors. theta energy: -42.258
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: 7
=====================================
Write number: 484
Temperature: 1.100000
Total energy: -534.245332 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.245332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.435826 (E_RNA)
where:
Base-Base interactions energy: -373.862
where: short stacking energy: -144.619
Base-Backbone interact. energy: -0.009
local terms energy: -160.564869
where:
bonds (distance) C4'-P energy: -28.999
bonds (distance) P-C4' energy: -32.186
flat angles C4'-P-C4' energy: -27.741
flat angles P-C4'-P energy: -28.656
tors. eta vs tors. theta energy: -42.983
Dist. restrs. and SS energy: 0.190 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 484
Temperature: 1.150000
Total energy: -515.602384 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.602384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.746405 (E_RNA)
where:
Base-Base interactions energy: -376.840
where: short stacking energy: -146.522
Base-Backbone interact. energy: -0.001
local terms energy: -138.904967
where:
bonds (distance) C4'-P energy: -24.186
bonds (distance) P-C4' energy: -23.124
flat angles C4'-P-C4' energy: -26.383
flat angles P-C4'-P energy: -24.252
tors. eta vs tors. theta energy: -40.960
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: 7, replica: 2
=====================================
Write number: 484
Temperature: 1.200000
Total energy: -513.664521 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.664521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.978666 (E_RNA)
where:
Base-Base interactions energy: -370.370
where: short stacking energy: -143.940
Base-Backbone interact. energy: -0.003
local terms energy: -143.606476
where:
bonds (distance) C4'-P energy: -22.590
bonds (distance) P-C4' energy: -24.856
flat angles C4'-P-C4' energy: -29.546
flat angles P-C4'-P energy: -21.230
tors. eta vs tors. theta energy: -45.385
Dist. restrs. and SS energy: 0.314 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 484
Temperature: 1.250000
Total energy: -501.817720 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.817720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.382920 (E_RNA)
where:
Base-Base interactions energy: -354.553
where: short stacking energy: -134.364
Base-Backbone interact. energy: -0.300
local terms energy: -147.558813
where:
bonds (distance) C4'-P energy: -26.259
bonds (distance) P-C4' energy: -21.686
flat angles C4'-P-C4' energy: -34.548
flat angles P-C4'-P energy: -24.574
tors. eta vs tors. theta energy: -40.491
Dist. restrs. and SS energy: 0.565 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.029 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 484
Temperature: 1.300000
Total energy: -505.826034 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.826034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.261518 (E_RNA)
where:
Base-Base interactions energy: -362.926
where: short stacking energy: -141.570
Base-Backbone interact. energy: 0.236
local terms energy: -143.782256
where:
bonds (distance) C4'-P energy: -19.074
bonds (distance) P-C4' energy: -25.174
flat angles C4'-P-C4' energy: -31.384
flat angles P-C4'-P energy: -21.528
tors. eta vs tors. theta energy: -46.622
Dist. restrs. and SS energy: 0.435 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.211 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 484
Temperature: 1.350000
Total energy: -430.235220 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -430.235220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -435.870825 (E_RNA)
where:
Base-Base interactions energy: -314.462
where: short stacking energy: -120.050
Base-Backbone interact. energy: 2.456
local terms energy: -123.864988
where:
bonds (distance) C4'-P energy: -19.296
bonds (distance) P-C4' energy: -23.354
flat angles C4'-P-C4' energy: -25.579
flat angles P-C4'-P energy: -19.096
tors. eta vs tors. theta energy: -36.540
Dist. restrs. and SS energy: 5.636 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 485
Temperature: 0.900000
Total energy: -558.686748 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.686748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.910279 (E_RNA)
where:
Base-Base interactions energy: -396.631
where: short stacking energy: -155.060
Base-Backbone interact. energy: -0.004
local terms energy: -162.274313
where:
bonds (distance) C4'-P energy: -27.599
bonds (distance) P-C4' energy: -29.238
flat angles C4'-P-C4' energy: -31.928
flat angles P-C4'-P energy: -25.154
tors. eta vs tors. theta energy: -48.356
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: 2, replica: 6
=====================================
Write number: 485
Temperature: 0.950000
Total energy: -558.155059 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.155059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.318281 (E_RNA)
where:
Base-Base interactions energy: -398.936
where: short stacking energy: -167.347
Base-Backbone interact. energy: -0.005
local terms energy: -159.511613
where:
bonds (distance) C4'-P energy: -27.062
bonds (distance) P-C4' energy: -25.003
flat angles C4'-P-C4' energy: -30.274
flat angles P-C4'-P energy: -28.579
tors. eta vs tors. theta energy: -48.593
Dist. restrs. and SS energy: 0.163 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.134 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 485
Temperature: 1.000000
Total energy: -540.560708 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.560708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.741317 (E_RNA)
where:
Base-Base interactions energy: -381.693
where: short stacking energy: -146.229
Base-Backbone interact. energy: -0.285
local terms energy: -159.496742
where:
bonds (distance) C4'-P energy: -30.678
bonds (distance) P-C4' energy: -31.437
flat angles C4'-P-C4' energy: -30.249
flat angles P-C4'-P energy: -22.252
tors. eta vs tors. theta energy: -44.882
Dist. restrs. and SS energy: 0.181 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.734 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 485
Temperature: 1.050000
Total energy: -529.432913 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.432913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.665395 (E_RNA)
where:
Base-Base interactions energy: -382.300
where: short stacking energy: -149.747
Base-Backbone interact. energy: -0.014
local terms energy: -147.351369
where:
bonds (distance) C4'-P energy: -29.680
bonds (distance) P-C4' energy: -21.271
flat angles C4'-P-C4' energy: -31.748
flat angles P-C4'-P energy: -23.457
tors. eta vs tors. theta energy: -41.195
Dist. restrs. and SS energy: 0.232 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 485
Temperature: 1.100000
Total energy: -523.596766 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.596766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.795019 (E_RNA)
where:
Base-Base interactions energy: -371.469
where: short stacking energy: -143.063
Base-Backbone interact. energy: 0.772
local terms energy: -153.097734
where:
bonds (distance) C4'-P energy: -28.837
bonds (distance) P-C4' energy: -25.774
flat angles C4'-P-C4' energy: -29.286
flat angles P-C4'-P energy: -21.918
tors. eta vs tors. theta energy: -47.283
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: 485
Temperature: 1.150000
Total energy: -521.204676 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.204676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.349056 (E_RNA)
where:
Base-Base interactions energy: -370.016
where: short stacking energy: -137.508
Base-Backbone interact. energy: -0.296
local terms energy: -151.037166
where:
bonds (distance) C4'-P energy: -28.484
bonds (distance) P-C4' energy: -27.320
flat angles C4'-P-C4' energy: -27.173
flat angles P-C4'-P energy: -24.652
tors. eta vs tors. theta energy: -43.408
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: 7, replica: 9
=====================================
Write number: 485
Temperature: 1.200000
Total energy: -517.657879 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.657879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.146850 (E_RNA)
where:
Base-Base interactions energy: -365.386
where: short stacking energy: -144.213
Base-Backbone interact. energy: -0.633
local terms energy: -152.127452
where:
bonds (distance) C4'-P energy: -24.254
bonds (distance) P-C4' energy: -27.862
flat angles C4'-P-C4' energy: -31.426
flat angles P-C4'-P energy: -24.967
tors. eta vs tors. theta energy: -43.618
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: 8, replica: 1
=====================================
Write number: 485
Temperature: 1.250000
Total energy: -503.134074 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.134074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.073458 (E_RNA)
where:
Base-Base interactions energy: -363.382
where: short stacking energy: -142.337
Base-Backbone interact. energy: -0.424
local terms energy: -140.423345
where:
bonds (distance) C4'-P energy: -19.162
bonds (distance) P-C4' energy: -28.905
flat angles C4'-P-C4' energy: -28.153
flat angles P-C4'-P energy: -16.746
tors. eta vs tors. theta energy: -47.457
Dist. restrs. and SS energy: 0.939 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.156 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 485
Temperature: 1.300000
Total energy: -507.648286 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.648286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.091116 (E_RNA)
where:
Base-Base interactions energy: -358.270
where: short stacking energy: -133.690
Base-Backbone interact. energy: -0.010
local terms energy: -150.007997
where:
bonds (distance) C4'-P energy: -25.846
bonds (distance) P-C4' energy: -23.663
flat angles C4'-P-C4' energy: -29.705
flat angles P-C4'-P energy: -23.560
tors. eta vs tors. theta energy: -47.234
Dist. restrs. and SS energy: 0.443 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.196 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 485
Temperature: 1.350000
Total energy: -441.148207 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -441.148207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -443.243626 (E_RNA)
where:
Base-Base interactions energy: -322.802
where: short stacking energy: -119.109
Base-Backbone interact. energy: 0.673
local terms energy: -121.114501
where:
bonds (distance) C4'-P energy: -23.427
bonds (distance) P-C4' energy: -18.177
flat angles C4'-P-C4' energy: -28.115
flat angles P-C4'-P energy: -18.877
tors. eta vs tors. theta energy: -32.519
Dist. restrs. and SS energy: 2.095 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 486
Temperature: 0.900000
Total energy: -562.540479 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.540479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.664562 (E_RNA)
where:
Base-Base interactions energy: -406.647
where: short stacking energy: -165.434
Base-Backbone interact. energy: 0.718
local terms energy: -156.735791
where:
bonds (distance) C4'-P energy: -25.556
bonds (distance) P-C4' energy: -29.364
flat angles C4'-P-C4' energy: -29.215
flat angles P-C4'-P energy: -23.608
tors. eta vs tors. theta energy: -48.992
Dist. restrs. and SS energy: 0.124 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 486
Temperature: 0.950000
Total energy: -558.648792 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.648792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.920516 (E_RNA)
where:
Base-Base interactions energy: -393.705
where: short stacking energy: -154.772
Base-Backbone interact. energy: -0.006
local terms energy: -165.209227
where:
bonds (distance) C4'-P energy: -28.852
bonds (distance) P-C4' energy: -30.035
flat angles C4'-P-C4' energy: -33.579
flat angles P-C4'-P energy: -24.539
tors. eta vs tors. theta energy: -48.205
Dist. restrs. and SS energy: 0.272 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 486
Temperature: 1.000000
Total energy: -534.939793 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.939793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.142213 (E_RNA)
where:
Base-Base interactions energy: -386.918
where: short stacking energy: -147.931
Base-Backbone interact. energy: 1.477
local terms energy: -149.700753
where:
bonds (distance) C4'-P energy: -24.475
bonds (distance) P-C4' energy: -31.391
flat angles C4'-P-C4' energy: -29.321
flat angles P-C4'-P energy: -21.307
tors. eta vs tors. theta energy: -43.207
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: 486
Temperature: 1.050000
Total energy: -549.709076 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.709076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.981321 (E_RNA)
where:
Base-Base interactions energy: -387.267
where: short stacking energy: -151.310
Base-Backbone interact. energy: -0.001
local terms energy: -162.750354
where:
bonds (distance) C4'-P energy: -27.209
bonds (distance) P-C4' energy: -29.539
flat angles C4'-P-C4' energy: -33.235
flat angles P-C4'-P energy: -23.442
tors. eta vs tors. theta energy: -49.326
Dist. restrs. and SS energy: 0.272 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.038 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 486
Temperature: 1.100000
Total energy: -536.723773 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.723773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.886420 (E_RNA)
where:
Base-Base interactions energy: -370.149
where: short stacking energy: -146.910
Base-Backbone interact. energy: -0.609
local terms energy: -166.128475
where:
bonds (distance) C4'-P energy: -31.274
bonds (distance) P-C4' energy: -32.498
flat angles C4'-P-C4' energy: -32.746
flat angles P-C4'-P energy: -21.535
tors. eta vs tors. theta energy: -48.076
Dist. restrs. and SS energy: 0.163 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 486
Temperature: 1.150000
Total energy: -513.967387 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.967387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.429728 (E_RNA)
where:
Base-Base interactions energy: -369.949
where: short stacking energy: -141.121
Base-Backbone interact. energy: 1.889
local terms energy: -146.369844
where:
bonds (distance) C4'-P energy: -21.643
bonds (distance) P-C4' energy: -26.025
flat angles C4'-P-C4' energy: -34.294
flat angles P-C4'-P energy: -18.423
tors. eta vs tors. theta energy: -45.985
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: 9
=====================================
Write number: 486
Temperature: 1.200000
Total energy: -516.306029 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.306029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.902092 (E_RNA)
where:
Base-Base interactions energy: -372.323
where: short stacking energy: -144.357
Base-Backbone interact. energy: -0.059
local terms energy: -144.520141
where:
bonds (distance) C4'-P energy: -21.875
bonds (distance) P-C4' energy: -26.289
flat angles C4'-P-C4' energy: -25.868
flat angles P-C4'-P energy: -26.555
tors. eta vs tors. theta energy: -43.933
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: 486
Temperature: 1.250000
Total energy: -510.980178 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.980178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.180784 (E_RNA)
where:
Base-Base interactions energy: -363.960
where: short stacking energy: -143.750
Base-Backbone interact. energy: -0.581
local terms energy: -146.996614
where:
bonds (distance) C4'-P energy: -25.555
bonds (distance) P-C4' energy: -24.986
flat angles C4'-P-C4' energy: -28.623
flat angles P-C4'-P energy: -24.174
tors. eta vs tors. theta energy: -43.659
Dist. restrs. and SS energy: 0.201 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.356 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 486
Temperature: 1.300000
Total energy: -505.600862 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.600862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.315308 (E_RNA)
where:
Base-Base interactions energy: -355.155
where: short stacking energy: -131.830
Base-Backbone interact. energy: -0.104
local terms energy: -151.056060
where:
bonds (distance) C4'-P energy: -28.003
bonds (distance) P-C4' energy: -27.322
flat angles C4'-P-C4' energy: -29.128
flat angles P-C4'-P energy: -21.429
tors. eta vs tors. theta energy: -45.175
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: 10, replica: 8
=====================================
Write number: 486
Temperature: 1.350000
Total energy: -437.085767 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -437.085767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -439.189600 (E_RNA)
where:
Base-Base interactions energy: -324.011
where: short stacking energy: -115.259
Base-Backbone interact. energy: 0.433
local terms energy: -115.612339
where:
bonds (distance) C4'-P energy: -21.374
bonds (distance) P-C4' energy: -18.890
flat angles C4'-P-C4' energy: -21.112
flat angles P-C4'-P energy: -19.293
tors. eta vs tors. theta energy: -34.943
Dist. restrs. and SS energy: 2.104 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 487
Temperature: 0.900000
Total energy: -552.297640 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.297640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.355711 (E_RNA)
where:
Base-Base interactions energy: -386.168
where: short stacking energy: -153.059
Base-Backbone interact. energy: -0.049
local terms energy: -166.138016
where:
bonds (distance) C4'-P energy: -27.306
bonds (distance) P-C4' energy: -32.792
flat angles C4'-P-C4' energy: -31.204
flat angles P-C4'-P energy: -25.799
tors. eta vs tors. theta energy: -49.038
Dist. restrs. and SS energy: 0.058 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 487
Temperature: 0.950000
Total energy: -537.683477 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.683477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.876834 (E_RNA)
where:
Base-Base interactions energy: -384.930
where: short stacking energy: -147.557
Base-Backbone interact. energy: 0.336
local terms energy: -153.436998
where:
bonds (distance) C4'-P energy: -28.801
bonds (distance) P-C4' energy: -29.977
flat angles C4'-P-C4' energy: -30.579
flat angles P-C4'-P energy: -21.351
tors. eta vs tors. theta energy: -42.730
Dist. restrs. and SS energy: 0.193 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.154 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 487
Temperature: 1.000000
Total energy: -541.189845 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.189845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.557568 (E_RNA)
where:
Base-Base interactions energy: -376.229
where: short stacking energy: -154.243
Base-Backbone interact. energy: -0.006
local terms energy: -165.322176
where:
bonds (distance) C4'-P energy: -29.248
bonds (distance) P-C4' energy: -30.302
flat angles C4'-P-C4' energy: -32.512
flat angles P-C4'-P energy: -23.896
tors. eta vs tors. theta energy: -49.364
Dist. restrs. and SS energy: 0.368 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 487
Temperature: 1.050000
Total energy: -537.296370 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.296370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.585031 (E_RNA)
where:
Base-Base interactions energy: -383.670
where: short stacking energy: -149.104
Base-Backbone interact. energy: -0.047
local terms energy: -153.868428
where:
bonds (distance) C4'-P energy: -26.268
bonds (distance) P-C4' energy: -29.932
flat angles C4'-P-C4' energy: -28.285
flat angles P-C4'-P energy: -22.803
tors. eta vs tors. theta energy: -46.580
Dist. restrs. and SS energy: 0.289 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 487
Temperature: 1.100000
Total energy: -527.035902 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.035902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.121855 (E_RNA)
where:
Base-Base interactions energy: -384.375
where: short stacking energy: -150.634
Base-Backbone interact. energy: -0.029
local terms energy: -142.718101
where:
bonds (distance) C4'-P energy: -25.642
bonds (distance) P-C4' energy: -20.096
flat angles C4'-P-C4' energy: -30.529
flat angles P-C4'-P energy: -22.458
tors. eta vs tors. theta energy: -43.994
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: 6, replica: 9
=====================================
Write number: 487
Temperature: 1.150000
Total energy: -522.661699 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.661699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.004263 (E_RNA)
where:
Base-Base interactions energy: -374.324
where: short stacking energy: -143.913
Base-Backbone interact. energy: -0.658
local terms energy: -148.350144
where:
bonds (distance) C4'-P energy: -25.934
bonds (distance) P-C4' energy: -24.983
flat angles C4'-P-C4' energy: -28.898
flat angles P-C4'-P energy: -25.223
tors. eta vs tors. theta energy: -43.312
Dist. restrs. and SS energy: 0.343 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.329 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 487
Temperature: 1.200000
Total energy: -507.881224 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.881224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.089456 (E_RNA)
where:
Base-Base interactions energy: -362.460
where: short stacking energy: -135.682
Base-Backbone interact. energy: -0.025
local terms energy: -145.604329
where:
bonds (distance) C4'-P energy: -20.491
bonds (distance) P-C4' energy: -27.430
flat angles C4'-P-C4' energy: -31.272
flat angles P-C4'-P energy: -24.422
tors. eta vs tors. theta energy: -41.990
Dist. restrs. and SS energy: 0.208 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 487
Temperature: 1.250000
Total energy: -505.935581 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.935581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.551753 (E_RNA)
where:
Base-Base interactions energy: -363.595
where: short stacking energy: -146.436
Base-Backbone interact. energy: -0.042
local terms energy: -142.915360
where:
bonds (distance) C4'-P energy: -21.257
bonds (distance) P-C4' energy: -16.261
flat angles C4'-P-C4' energy: -32.200
flat angles P-C4'-P energy: -25.025
tors. eta vs tors. theta energy: -48.172
Dist. restrs. and SS energy: 0.616 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 487
Temperature: 1.300000
Total energy: -508.265010 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.265010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.568888 (E_RNA)
where:
Base-Base interactions energy: -370.226
where: short stacking energy: -145.630
Base-Backbone interact. energy: -0.714
local terms energy: -137.629324
where:
bonds (distance) C4'-P energy: -20.971
bonds (distance) P-C4' energy: -20.511
flat angles C4'-P-C4' energy: -26.380
flat angles P-C4'-P energy: -24.638
tors. eta vs tors. theta energy: -45.129
Dist. restrs. and SS energy: 0.304 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 487
Temperature: 1.350000
Total energy: -438.021525 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -438.021525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -439.367179 (E_RNA)
where:
Base-Base interactions energy: -318.122
where: short stacking energy: -118.661
Base-Backbone interact. energy: 5.496
local terms energy: -126.740518
where:
bonds (distance) C4'-P energy: -27.277
bonds (distance) P-C4' energy: -21.260
flat angles C4'-P-C4' energy: -23.454
flat angles P-C4'-P energy: -18.386
tors. eta vs tors. theta energy: -36.363
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: 1, replica: 3
=====================================
Write number: 488
Temperature: 0.900000
Total energy: -558.071675 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.071675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.188480 (E_RNA)
where:
Base-Base interactions energy: -394.619
where: short stacking energy: -155.664
Base-Backbone interact. energy: -0.022
local terms energy: -163.547238
where:
bonds (distance) C4'-P energy: -28.578
bonds (distance) P-C4' energy: -25.462
flat angles C4'-P-C4' energy: -34.997
flat angles P-C4'-P energy: -23.975
tors. eta vs tors. theta energy: -50.535
Dist. restrs. and SS energy: 0.117 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 488
Temperature: 0.950000
Total energy: -541.530969 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.530969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.788597 (E_RNA)
where:
Base-Base interactions energy: -378.042
where: short stacking energy: -153.275
Base-Backbone interact. energy: 0.462
local terms energy: -165.277864
where:
bonds (distance) C4'-P energy: -29.680
bonds (distance) P-C4' energy: -35.287
flat angles C4'-P-C4' energy: -29.384
flat angles P-C4'-P energy: -24.792
tors. eta vs tors. theta energy: -46.135
Dist. restrs. and SS energy: 0.258 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.069 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 488
Temperature: 1.000000
Total energy: -537.833112 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.833112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.117104 (E_RNA)
where:
Base-Base interactions energy: -386.388
where: short stacking energy: -150.057
Base-Backbone interact. energy: -0.662
local terms energy: -151.067094
where:
bonds (distance) C4'-P energy: -21.364
bonds (distance) P-C4' energy: -30.014
flat angles C4'-P-C4' energy: -32.441
flat angles P-C4'-P energy: -24.580
tors. eta vs tors. theta energy: -42.667
Dist. restrs. and SS energy: 0.284 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 488
Temperature: 1.050000
Total energy: -527.864825 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.864825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.063545 (E_RNA)
where:
Base-Base interactions energy: -375.544
where: short stacking energy: -146.655
Base-Backbone interact. energy: -0.287
local terms energy: -152.231737
where:
bonds (distance) C4'-P energy: -24.632
bonds (distance) P-C4' energy: -28.435
flat angles C4'-P-C4' energy: -33.849
flat angles P-C4'-P energy: -16.537
tors. eta vs tors. theta energy: -48.778
Dist. restrs. and SS energy: 0.199 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 488
Temperature: 1.100000
Total energy: -520.380879 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.380879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.718172 (E_RNA)
where:
Base-Base interactions energy: -374.334
where: short stacking energy: -142.553
Base-Backbone interact. energy: -0.001
local terms energy: -146.383238
where:
bonds (distance) C4'-P energy: -25.912
bonds (distance) P-C4' energy: -26.697
flat angles C4'-P-C4' energy: -30.010
flat angles P-C4'-P energy: -18.280
tors. eta vs tors. theta energy: -45.485
Dist. restrs. and SS energy: 0.337 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 488
Temperature: 1.150000
Total energy: -521.022278 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.022278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.630503 (E_RNA)
where:
Base-Base interactions energy: -368.700
where: short stacking energy: -142.638
Base-Backbone interact. energy: 0.149
local terms energy: -153.079657
where:
bonds (distance) C4'-P energy: -23.191
bonds (distance) P-C4' energy: -28.776
flat angles C4'-P-C4' energy: -31.303
flat angles P-C4'-P energy: -25.210
tors. eta vs tors. theta energy: -44.599
Dist. restrs. and SS energy: 0.608 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 488
Temperature: 1.200000
Total energy: -520.464671 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.464671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.068581 (E_RNA)
where:
Base-Base interactions energy: -371.360
where: short stacking energy: -139.845
Base-Backbone interact. energy: -0.025
local terms energy: -149.684031
where:
bonds (distance) C4'-P energy: -28.847
bonds (distance) P-C4' energy: -26.505
flat angles C4'-P-C4' energy: -32.811
flat angles P-C4'-P energy: -19.075
tors. eta vs tors. theta energy: -42.446
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: 4
=====================================
Write number: 488
Temperature: 1.250000
Total energy: -527.120385 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.120385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.638397 (E_RNA)
where:
Base-Base interactions energy: -373.979
where: short stacking energy: -146.517
Base-Backbone interact. energy: -0.032
local terms energy: -153.626965
where:
bonds (distance) C4'-P energy: -27.015
bonds (distance) P-C4' energy: -24.770
flat angles C4'-P-C4' energy: -33.292
flat angles P-C4'-P energy: -21.580
tors. eta vs tors. theta energy: -46.970
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: 488
Temperature: 1.300000
Total energy: -508.184017 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.184017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.364245 (E_RNA)
where:
Base-Base interactions energy: -362.532
where: short stacking energy: -137.931
Base-Backbone interact. energy: -0.046
local terms energy: -146.786640
where:
bonds (distance) C4'-P energy: -22.003
bonds (distance) P-C4' energy: -30.014
flat angles C4'-P-C4' energy: -31.372
flat angles P-C4'-P energy: -19.465
tors. eta vs tors. theta energy: -43.932
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: 8
=====================================
Write number: 488
Temperature: 1.350000
Total energy: -441.716736 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -441.716736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -442.675185 (E_RNA)
where:
Base-Base interactions energy: -325.893
where: short stacking energy: -124.059
Base-Backbone interact. energy: 1.734
local terms energy: -118.515969
where:
bonds (distance) C4'-P energy: -10.361
bonds (distance) P-C4' energy: -21.426
flat angles C4'-P-C4' energy: -27.772
flat angles P-C4'-P energy: -22.944
tors. eta vs tors. theta energy: -36.013
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: 1, replica: 3
=====================================
Write number: 489
Temperature: 0.900000
Total energy: -554.796750 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.796750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.071264 (E_RNA)
where:
Base-Base interactions energy: -389.375
where: short stacking energy: -154.645
Base-Backbone interact. energy: -0.052
local terms energy: -165.644963
where:
bonds (distance) C4'-P energy: -31.480
bonds (distance) P-C4' energy: -32.256
flat angles C4'-P-C4' energy: -35.286
flat angles P-C4'-P energy: -19.688
tors. eta vs tors. theta energy: -46.936
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: 5
=====================================
Write number: 489
Temperature: 0.950000
Total energy: -540.161311 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.161311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.482124 (E_RNA)
where:
Base-Base interactions energy: -387.044
where: short stacking energy: -148.480
Base-Backbone interact. energy: 0.832
local terms energy: -154.270756
where:
bonds (distance) C4'-P energy: -27.971
bonds (distance) P-C4' energy: -29.449
flat angles C4'-P-C4' energy: -29.033
flat angles P-C4'-P energy: -21.217
tors. eta vs tors. theta energy: -46.601
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: 7
=====================================
Write number: 489
Temperature: 1.000000
Total energy: -550.923394 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.923394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.219227 (E_RNA)
where:
Base-Base interactions energy: -394.363
where: short stacking energy: -154.331
Base-Backbone interact. energy: -0.034
local terms energy: -156.821939
where:
bonds (distance) C4'-P energy: -24.837
bonds (distance) P-C4' energy: -28.699
flat angles C4'-P-C4' energy: -33.604
flat angles P-C4'-P energy: -21.858
tors. eta vs tors. theta energy: -47.824
Dist. restrs. and SS energy: 0.296 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 489
Temperature: 1.050000
Total energy: -531.324397 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.324397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.588993 (E_RNA)
where:
Base-Base interactions energy: -376.972
where: short stacking energy: -146.248
Base-Backbone interact. energy: -0.125
local terms energy: -154.491610
where:
bonds (distance) C4'-P energy: -22.467
bonds (distance) P-C4' energy: -25.062
flat angles C4'-P-C4' energy: -34.875
flat angles P-C4'-P energy: -24.617
tors. eta vs tors. theta energy: -47.471
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: 9
=====================================
Write number: 489
Temperature: 1.100000
Total energy: -528.086027 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.086027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.329028 (E_RNA)
where:
Base-Base interactions energy: -373.195
where: short stacking energy: -139.822
Base-Backbone interact. energy: -0.001
local terms energy: -155.132843
where:
bonds (distance) C4'-P energy: -29.269
bonds (distance) P-C4' energy: -25.519
flat angles C4'-P-C4' energy: -33.762
flat angles P-C4'-P energy: -22.177
tors. eta vs tors. theta energy: -44.406
Dist. restrs. and SS energy: 0.243 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 489
Temperature: 1.150000
Total energy: -524.076257 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.076257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.478637 (E_RNA)
where:
Base-Base interactions energy: -372.681
where: short stacking energy: -139.011
Base-Backbone interact. energy: 1.164
local terms energy: -152.961827
where:
bonds (distance) C4'-P energy: -26.085
bonds (distance) P-C4' energy: -28.275
flat angles C4'-P-C4' energy: -27.122
flat angles P-C4'-P energy: -25.769
tors. eta vs tors. theta energy: -45.710
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: 7, replica: 10
=====================================
Write number: 489
Temperature: 1.200000
Total energy: -521.171103 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.171103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.433197 (E_RNA)
where:
Base-Base interactions energy: -371.371
where: short stacking energy: -142.787
Base-Backbone interact. energy: 1.014
local terms energy: -151.669286
where:
bonds (distance) C4'-P energy: -29.240
bonds (distance) P-C4' energy: -22.191
flat angles C4'-P-C4' energy: -30.771
flat angles P-C4'-P energy: -23.977
tors. eta vs tors. theta energy: -45.490
Dist. restrs. and SS energy: 0.262 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.594 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 489
Temperature: 1.250000
Total energy: -507.374383 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.374383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.663113 (E_RNA)
where:
Base-Base interactions energy: -367.652
where: short stacking energy: -140.680
Base-Backbone interact. energy: -0.220
local terms energy: -139.790995
where:
bonds (distance) C4'-P energy: -24.198
bonds (distance) P-C4' energy: -26.363
flat angles C4'-P-C4' energy: -27.019
flat angles P-C4'-P energy: -18.656
tors. eta vs tors. theta energy: -43.554
Dist. restrs. and SS energy: 0.289 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 489
Temperature: 1.300000
Total energy: -511.132470 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.132470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.671561 (E_RNA)
where:
Base-Base interactions energy: -371.063
where: short stacking energy: -143.918
Base-Backbone interact. energy: -0.276
local terms energy: -140.332861
where:
bonds (distance) C4'-P energy: -24.830
bonds (distance) P-C4' energy: -31.741
flat angles C4'-P-C4' energy: -18.819
flat angles P-C4'-P energy: -18.966
tors. eta vs tors. theta energy: -45.977
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: 489
Temperature: 1.350000
Total energy: -439.590024 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -439.590024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -441.741822 (E_RNA)
where:
Base-Base interactions energy: -314.287
where: short stacking energy: -114.548
Base-Backbone interact. energy: 0.167
local terms energy: -127.622188
where:
bonds (distance) C4'-P energy: -22.390
bonds (distance) P-C4' energy: -27.981
flat angles C4'-P-C4' energy: -26.336
flat angles P-C4'-P energy: -21.779
tors. eta vs tors. theta energy: -29.135
Dist. restrs. and SS energy: 2.152 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 490
Temperature: 0.900000
Total energy: -543.748249 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.748249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.057232 (E_RNA)
where:
Base-Base interactions energy: -388.223
where: short stacking energy: -156.641
Base-Backbone interact. energy: 0.307
local terms energy: -156.141127
where:
bonds (distance) C4'-P energy: -33.136
bonds (distance) P-C4' energy: -27.855
flat angles C4'-P-C4' energy: -31.747
flat angles P-C4'-P energy: -20.112
tors. eta vs tors. theta energy: -43.292
Dist. restrs. and SS energy: 0.309 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 490
Temperature: 0.950000
Total energy: -551.665197 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.665197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.795029 (E_RNA)
where:
Base-Base interactions energy: -397.611
where: short stacking energy: -151.503
Base-Backbone interact. energy: -0.036
local terms energy: -154.148364
where:
bonds (distance) C4'-P energy: -27.228
bonds (distance) P-C4' energy: -27.561
flat angles C4'-P-C4' energy: -33.074
flat angles P-C4'-P energy: -22.947
tors. eta vs tors. theta energy: -43.338
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: 490
Temperature: 1.000000
Total energy: -532.986367 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.986367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.120241 (E_RNA)
where:
Base-Base interactions energy: -380.520
where: short stacking energy: -146.573
Base-Backbone interact. energy: -0.003
local terms energy: -153.103620
where:
bonds (distance) C4'-P energy: -21.982
bonds (distance) P-C4' energy: -29.213
flat angles C4'-P-C4' energy: -30.929
flat angles P-C4'-P energy: -22.542
tors. eta vs tors. theta energy: -48.437
Dist. restrs. and SS energy: 0.134 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.506 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 490
Temperature: 1.050000
Total energy: -533.532731 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.532731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.230900 (E_RNA)
where:
Base-Base interactions energy: -377.058
where: short stacking energy: -149.388
Base-Backbone interact. energy: -0.609
local terms energy: -156.563843
where:
bonds (distance) C4'-P energy: -24.785
bonds (distance) P-C4' energy: -29.987
flat angles C4'-P-C4' energy: -34.238
flat angles P-C4'-P energy: -25.059
tors. eta vs tors. theta energy: -42.495
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: 2
=====================================
Write number: 490
Temperature: 1.100000
Total energy: -531.816306 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.816306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.216867 (E_RNA)
where:
Base-Base interactions energy: -383.256
where: short stacking energy: -150.290
Base-Backbone interact. energy: -0.002
local terms energy: -148.958255
where:
bonds (distance) C4'-P energy: -25.250
bonds (distance) P-C4' energy: -30.781
flat angles C4'-P-C4' energy: -25.925
flat angles P-C4'-P energy: -19.797
tors. eta vs tors. theta energy: -47.206
Dist. restrs. and SS energy: 0.401 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 490
Temperature: 1.150000
Total energy: -521.713748 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.713748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.972339 (E_RNA)
where:
Base-Base interactions energy: -366.292
where: short stacking energy: -139.919
Base-Backbone interact. energy: -0.002
local terms energy: -155.678114
where:
bonds (distance) C4'-P energy: -27.074
bonds (distance) P-C4' energy: -28.823
flat angles C4'-P-C4' energy: -33.367
flat angles P-C4'-P energy: -23.703
tors. eta vs tors. theta energy: -42.711
Dist. restrs. and SS energy: 0.259 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 490
Temperature: 1.200000
Total energy: -514.565106 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.565106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.800931 (E_RNA)
where:
Base-Base interactions energy: -373.782
where: short stacking energy: -141.891
Base-Backbone interact. energy: -0.011
local terms energy: -142.418679
where:
bonds (distance) C4'-P energy: -24.732
bonds (distance) P-C4' energy: -24.187
flat angles C4'-P-C4' energy: -30.074
flat angles P-C4'-P energy: -20.765
tors. eta vs tors. theta energy: -42.660
Dist. restrs. and SS energy: 0.236 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.410 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 490
Temperature: 1.250000
Total energy: -503.363824 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.363824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.805473 (E_RNA)
where:
Base-Base interactions energy: -375.559
where: short stacking energy: -140.221
Base-Backbone interact. energy: -0.249
local terms energy: -127.997505
where:
bonds (distance) C4'-P energy: -22.507
bonds (distance) P-C4' energy: -24.629
flat angles C4'-P-C4' energy: -23.520
flat angles P-C4'-P energy: -13.322
tors. eta vs tors. theta energy: -44.019
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: 4
=====================================
Write number: 490
Temperature: 1.300000
Total energy: -490.295370 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -490.295370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -490.530772 (E_RNA)
where:
Base-Base interactions energy: -356.821
where: short stacking energy: -139.122
Base-Backbone interact. energy: -0.004
local terms energy: -133.705605
where:
bonds (distance) C4'-P energy: -24.087
bonds (distance) P-C4' energy: -23.351
flat angles C4'-P-C4' energy: -24.794
flat angles P-C4'-P energy: -14.181
tors. eta vs tors. theta energy: -47.293
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: 490
Temperature: 1.350000
Total energy: -405.292545 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -405.292545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -407.389806 (E_RNA)
where:
Base-Base interactions energy: -293.005
where: short stacking energy: -110.560
Base-Backbone interact. energy: -0.416
local terms energy: -113.968908
where:
bonds (distance) C4'-P energy: -19.518
bonds (distance) P-C4' energy: -19.646
flat angles C4'-P-C4' energy: -20.004
flat angles P-C4'-P energy: -21.853
tors. eta vs tors. theta energy: -32.948
Dist. restrs. and SS energy: 2.097 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 491
Temperature: 0.900000
Total energy: -548.650811 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.650811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.848104 (E_RNA)
where:
Base-Base interactions energy: -391.738
where: short stacking energy: -156.617
Base-Backbone interact. energy: 1.155
local terms energy: -158.265516
where:
bonds (distance) C4'-P energy: -21.525
bonds (distance) P-C4' energy: -32.494
flat angles C4'-P-C4' energy: -31.838
flat angles P-C4'-P energy: -25.404
tors. eta vs tors. theta energy: -47.005
Dist. restrs. and SS energy: 0.197 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 491
Temperature: 0.950000
Total energy: -548.728558 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.728558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.919499 (E_RNA)
where:
Base-Base interactions energy: -400.522
where: short stacking energy: -154.955
Base-Backbone interact. energy: -0.002
local terms energy: -148.395067
where:
bonds (distance) C4'-P energy: -20.373
bonds (distance) P-C4' energy: -25.682
flat angles C4'-P-C4' energy: -30.491
flat angles P-C4'-P energy: -25.357
tors. eta vs tors. theta energy: -46.493
Dist. restrs. and SS energy: 0.191 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 491
Temperature: 1.000000
Total energy: -543.279144 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.279144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.809546 (E_RNA)
where:
Base-Base interactions energy: -392.621
where: short stacking energy: -151.567
Base-Backbone interact. energy: -0.001
local terms energy: -151.187738
where:
bonds (distance) C4'-P energy: -23.302
bonds (distance) P-C4' energy: -20.954
flat angles C4'-P-C4' energy: -34.351
flat angles P-C4'-P energy: -24.497
tors. eta vs tors. theta energy: -48.084
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: 7
=====================================
Write number: 491
Temperature: 1.050000
Total energy: -534.802146 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.802146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.193152 (E_RNA)
where:
Base-Base interactions energy: -377.786
where: short stacking energy: -149.275
Base-Backbone interact. energy: -0.128
local terms energy: -159.488858
where:
bonds (distance) C4'-P energy: -32.193
bonds (distance) P-C4' energy: -31.760
flat angles C4'-P-C4' energy: -30.723
flat angles P-C4'-P energy: -20.915
tors. eta vs tors. theta energy: -43.897
Dist. restrs. and SS energy: 0.391 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.209 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 491
Temperature: 1.100000
Total energy: -532.080923 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.080923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.172958 (E_RNA)
where:
Base-Base interactions energy: -385.066
where: short stacking energy: -149.915
Base-Backbone interact. energy: -0.052
local terms energy: -147.055102
where:
bonds (distance) C4'-P energy: -22.040
bonds (distance) P-C4' energy: -27.916
flat angles C4'-P-C4' energy: -26.020
flat angles P-C4'-P energy: -22.596
tors. eta vs tors. theta energy: -48.483
Dist. restrs. and SS energy: 0.092 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 491
Temperature: 1.150000
Total energy: -523.909382 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.909382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.236557 (E_RNA)
where:
Base-Base interactions energy: -373.334
where: short stacking energy: -144.906
Base-Backbone interact. energy: -0.015
local terms energy: -150.888310
where:
bonds (distance) C4'-P energy: -24.702
bonds (distance) P-C4' energy: -29.193
flat angles C4'-P-C4' energy: -29.448
flat angles P-C4'-P energy: -21.216
tors. eta vs tors. theta energy: -46.330
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: 9
=====================================
Write number: 491
Temperature: 1.200000
Total energy: -516.824024 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.824024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.288045 (E_RNA)
where:
Base-Base interactions energy: -365.911
where: short stacking energy: -141.038
Base-Backbone interact. energy: -0.099
local terms energy: -151.277680
where:
bonds (distance) C4'-P energy: -24.909
bonds (distance) P-C4' energy: -27.795
flat angles C4'-P-C4' energy: -30.628
flat angles P-C4'-P energy: -19.643
tors. eta vs tors. theta energy: -48.303
Dist. restrs. and SS energy: 0.464 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 491
Temperature: 1.250000
Total energy: -495.691044 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -495.691044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -495.921699 (E_RNA)
where:
Base-Base interactions energy: -357.558
where: short stacking energy: -132.354
Base-Backbone interact. energy: -0.579
local terms energy: -137.785273
where:
bonds (distance) C4'-P energy: -17.955
bonds (distance) P-C4' energy: -31.883
flat angles C4'-P-C4' energy: -29.114
flat angles P-C4'-P energy: -18.723
tors. eta vs tors. theta energy: -40.110
Dist. restrs. and SS energy: 0.231 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 491
Temperature: 1.300000
Total energy: -494.208966 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -494.208966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -494.894522 (E_RNA)
where:
Base-Base interactions energy: -358.029
where: short stacking energy: -136.286
Base-Backbone interact. energy: -0.053
local terms energy: -136.812390
where:
bonds (distance) C4'-P energy: -25.126
bonds (distance) P-C4' energy: -13.192
flat angles C4'-P-C4' energy: -31.891
flat angles P-C4'-P energy: -22.725
tors. eta vs tors. theta energy: -43.878
Dist. restrs. and SS energy: 0.686 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 491
Temperature: 1.350000
Total energy: -422.123450 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -422.123450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -425.701070 (E_RNA)
where:
Base-Base interactions energy: -308.816
where: short stacking energy: -117.329
Base-Backbone interact. energy: 1.110
local terms energy: -117.994262
where:
bonds (distance) C4'-P energy: -18.484
bonds (distance) P-C4' energy: -20.666
flat angles C4'-P-C4' energy: -24.854
flat angles P-C4'-P energy: -18.645
tors. eta vs tors. theta energy: -35.346
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: 1, replica: 3
=====================================
Write number: 492
Temperature: 0.900000
Total energy: -560.608823 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.608823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.959364 (E_RNA)
where:
Base-Base interactions energy: -394.661
where: short stacking energy: -156.927
Base-Backbone interact. energy: -0.002
local terms energy: -166.296679
where:
bonds (distance) C4'-P energy: -26.362
bonds (distance) P-C4' energy: -27.393
flat angles C4'-P-C4' energy: -33.889
flat angles P-C4'-P energy: -27.156
tors. eta vs tors. theta energy: -51.496
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: 5
=====================================
Write number: 492
Temperature: 0.950000
Total energy: -546.504444 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.504444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.555561 (E_RNA)
where:
Base-Base interactions energy: -392.937
where: short stacking energy: -156.352
Base-Backbone interact. energy: 1.062
local terms energy: -154.681324
where:
bonds (distance) C4'-P energy: -29.331
bonds (distance) P-C4' energy: -28.787
flat angles C4'-P-C4' energy: -31.914
flat angles P-C4'-P energy: -21.387
tors. eta vs tors. theta energy: -43.262
Dist. restrs. and SS energy: 0.051 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 492
Temperature: 1.000000
Total energy: -552.031025 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.031025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.273214 (E_RNA)
where:
Base-Base interactions energy: -393.349
where: short stacking energy: -157.255
Base-Backbone interact. energy: -0.017
local terms energy: -158.907186
where:
bonds (distance) C4'-P energy: -25.496
bonds (distance) P-C4' energy: -28.688
flat angles C4'-P-C4' energy: -35.491
flat angles P-C4'-P energy: -21.669
tors. eta vs tors. theta energy: -47.564
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: 6
=====================================
Write number: 492
Temperature: 1.050000
Total energy: -543.440713 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.440713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.681772 (E_RNA)
where:
Base-Base interactions energy: -389.165
where: short stacking energy: -149.198
Base-Backbone interact. energy: -0.002
local terms energy: -154.514577
where:
bonds (distance) C4'-P energy: -21.258
bonds (distance) P-C4' energy: -30.915
flat angles C4'-P-C4' energy: -29.877
flat angles P-C4'-P energy: -21.726
tors. eta vs tors. theta energy: -50.738
Dist. restrs. and SS energy: 0.241 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 492
Temperature: 1.100000
Total energy: -525.385793 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.385793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.670054 (E_RNA)
where:
Base-Base interactions energy: -368.051
where: short stacking energy: -143.917
Base-Backbone interact. energy: -0.096
local terms energy: -157.522513
where:
bonds (distance) C4'-P energy: -26.389
bonds (distance) P-C4' energy: -30.068
flat angles C4'-P-C4' energy: -31.134
flat angles P-C4'-P energy: -24.061
tors. eta vs tors. theta energy: -45.871
Dist. restrs. and SS energy: 0.284 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 492
Temperature: 1.150000
Total energy: -528.896661 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.896661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.410545 (E_RNA)
where:
Base-Base interactions energy: -385.787
where: short stacking energy: -150.657
Base-Backbone interact. energy: -0.135
local terms energy: -143.488633
where:
bonds (distance) C4'-P energy: -22.390
bonds (distance) P-C4' energy: -22.806
flat angles C4'-P-C4' energy: -30.751
flat angles P-C4'-P energy: -20.466
tors. eta vs tors. theta energy: -47.075
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: 7, replica: 9
=====================================
Write number: 492
Temperature: 1.200000
Total energy: -512.150339 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.150339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.433037 (E_RNA)
where:
Base-Base interactions energy: -368.846
where: short stacking energy: -149.477
Base-Backbone interact. energy: -0.002
local terms energy: -145.306342
where:
bonds (distance) C4'-P energy: -19.094
bonds (distance) P-C4' energy: -26.965
flat angles C4'-P-C4' energy: -28.063
flat angles P-C4'-P energy: -23.676
tors. eta vs tors. theta energy: -47.509
Dist. restrs. and SS energy: 0.283 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.722 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 492
Temperature: 1.250000
Total energy: -504.888745 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.888745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.160715 (E_RNA)
where:
Base-Base interactions energy: -370.875
where: short stacking energy: -137.916
Base-Backbone interact. energy: -0.020
local terms energy: -134.265433
where:
bonds (distance) C4'-P energy: -18.129
bonds (distance) P-C4' energy: -23.262
flat angles C4'-P-C4' energy: -28.140
flat angles P-C4'-P energy: -19.623
tors. eta vs tors. theta energy: -45.110
Dist. restrs. and SS energy: 0.272 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 492
Temperature: 1.300000
Total energy: -499.965751 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.965751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.368194 (E_RNA)
where:
Base-Base interactions energy: -351.928
where: short stacking energy: -135.976
Base-Backbone interact. energy: -0.211
local terms energy: -148.228686
where:
bonds (distance) C4'-P energy: -25.357
bonds (distance) P-C4' energy: -23.479
flat angles C4'-P-C4' energy: -29.481
flat angles P-C4'-P energy: -25.208
tors. eta vs tors. theta energy: -44.704
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: 8
=====================================
Write number: 492
Temperature: 1.350000
Total energy: -444.615344 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -444.615344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -445.222066 (E_RNA)
where:
Base-Base interactions energy: -323.595
where: short stacking energy: -113.850
Base-Backbone interact. energy: -0.047
local terms energy: -121.579396
where:
bonds (distance) C4'-P energy: -22.671
bonds (distance) P-C4' energy: -25.588
flat angles C4'-P-C4' energy: -26.692
flat angles P-C4'-P energy: -15.874
tors. eta vs tors. theta energy: -30.755
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: 1, replica: 3
=====================================
Write number: 493
Temperature: 0.900000
Total energy: -551.667012 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.667012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.912856 (E_RNA)
where:
Base-Base interactions energy: -390.955
where: short stacking energy: -156.318
Base-Backbone interact. energy: -0.001
local terms energy: -161.358724
where:
bonds (distance) C4'-P energy: -29.455
bonds (distance) P-C4' energy: -30.869
flat angles C4'-P-C4' energy: -31.540
flat angles P-C4'-P energy: -23.275
tors. eta vs tors. theta energy: -46.218
Dist. restrs. and SS energy: 0.246 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.402 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 493
Temperature: 0.950000
Total energy: -554.949822 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.949822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.340027 (E_RNA)
where:
Base-Base interactions energy: -399.524
where: short stacking energy: -160.553
Base-Backbone interact. energy: -0.280
local terms energy: -157.169006
where:
bonds (distance) C4'-P energy: -23.470
bonds (distance) P-C4' energy: -31.791
flat angles C4'-P-C4' energy: -30.313
flat angles P-C4'-P energy: -23.186
tors. eta vs tors. theta energy: -48.409
Dist. restrs. and SS energy: 0.390 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.632 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 493
Temperature: 1.000000
Total energy: -539.362454 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.362454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.490781 (E_RNA)
where:
Base-Base interactions energy: -387.023
where: short stacking energy: -144.784
Base-Backbone interact. energy: 1.317
local terms energy: -153.785230
where:
bonds (distance) C4'-P energy: -26.702
bonds (distance) P-C4' energy: -24.595
flat angles C4'-P-C4' energy: -33.108
flat angles P-C4'-P energy: -25.634
tors. eta vs tors. theta energy: -43.747
Dist. restrs. and SS energy: 0.128 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 493
Temperature: 1.050000
Total energy: -529.949364 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.949364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.208304 (E_RNA)
where:
Base-Base interactions energy: -383.350
where: short stacking energy: -144.366
Base-Backbone interact. energy: -0.301
local terms energy: -146.557962
where:
bonds (distance) C4'-P energy: -23.925
bonds (distance) P-C4' energy: -27.719
flat angles C4'-P-C4' energy: -27.656
flat angles P-C4'-P energy: -23.138
tors. eta vs tors. theta energy: -44.120
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: 6
=====================================
Write number: 493
Temperature: 1.100000
Total energy: -530.691625 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.691625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.935067 (E_RNA)
where:
Base-Base interactions energy: -381.435
where: short stacking energy: -145.355
Base-Backbone interact. energy: -0.395
local terms energy: -149.105162
where:
bonds (distance) C4'-P energy: -21.442
bonds (distance) P-C4' energy: -24.195
flat angles C4'-P-C4' energy: -31.440
flat angles P-C4'-P energy: -23.673
tors. eta vs tors. theta energy: -48.354
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: 9
=====================================
Write number: 493
Temperature: 1.150000
Total energy: -521.636257 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.636257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.439144 (E_RNA)
where:
Base-Base interactions energy: -369.946
where: short stacking energy: -147.313
Base-Backbone interact. energy: -0.002
local terms energy: -152.490756
where:
bonds (distance) C4'-P energy: -27.272
bonds (distance) P-C4' energy: -26.286
flat angles C4'-P-C4' energy: -30.945
flat angles P-C4'-P energy: -20.146
tors. eta vs tors. theta energy: -47.841
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: 7, replica: 10
=====================================
Write number: 493
Temperature: 1.200000
Total energy: -506.390781 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.390781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.668544 (E_RNA)
where:
Base-Base interactions energy: -362.573
where: short stacking energy: -148.333
Base-Backbone interact. energy: -0.597
local terms energy: -143.498861
where:
bonds (distance) C4'-P energy: -21.558
bonds (distance) P-C4' energy: -29.202
flat angles C4'-P-C4' energy: -28.492
flat angles P-C4'-P energy: -18.845
tors. eta vs tors. theta energy: -45.402
Dist. restrs. and SS energy: 0.278 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 493
Temperature: 1.250000
Total energy: -502.055495 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.055495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.286813 (E_RNA)
where:
Base-Base interactions energy: -371.503
where: short stacking energy: -147.572
Base-Backbone interact. energy: -0.511
local terms energy: -130.272117
where:
bonds (distance) C4'-P energy: -22.706
bonds (distance) P-C4' energy: -23.135
flat angles C4'-P-C4' energy: -23.303
flat angles P-C4'-P energy: -17.423
tors. eta vs tors. theta energy: -43.706
Dist. restrs. and SS energy: 0.231 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 493
Temperature: 1.300000
Total energy: -504.831872 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.831872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.211665 (E_RNA)
where:
Base-Base interactions energy: -368.915
where: short stacking energy: -145.651
Base-Backbone interact. energy: -0.036
local terms energy: -136.261299
where:
bonds (distance) C4'-P energy: -19.415
bonds (distance) P-C4' energy: -24.800
flat angles C4'-P-C4' energy: -29.827
flat angles P-C4'-P energy: -14.435
tors. eta vs tors. theta energy: -47.783
Dist. restrs. and SS energy: 0.380 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 493
Temperature: 1.350000
Total energy: -425.124404 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -425.124404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -426.186586 (E_RNA)
where:
Base-Base interactions energy: -317.697
where: short stacking energy: -114.264
Base-Backbone interact. energy: 1.239
local terms energy: -109.728744
where:
bonds (distance) C4'-P energy: -12.377
bonds (distance) P-C4' energy: -18.616
flat angles C4'-P-C4' energy: -25.015
flat angles P-C4'-P energy: -23.261
tors. eta vs tors. theta energy: -30.459
Dist. restrs. and SS energy: 1.062 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 494
Temperature: 0.900000
Total energy: -564.221741 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -564.221741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -564.305547 (E_RNA)
where:
Base-Base interactions energy: -394.801
where: short stacking energy: -161.030
Base-Backbone interact. energy: -0.005
local terms energy: -169.911890
where:
bonds (distance) C4'-P energy: -30.332
bonds (distance) P-C4' energy: -30.837
flat angles C4'-P-C4' energy: -31.049
flat angles P-C4'-P energy: -27.326
tors. eta vs tors. theta energy: -50.368
Dist. restrs. and SS energy: 0.084 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.412 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 494
Temperature: 0.950000
Total energy: -554.158136 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.158136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.290522 (E_RNA)
where:
Base-Base interactions energy: -391.323
where: short stacking energy: -156.915
Base-Backbone interact. energy: -0.009
local terms energy: -162.958317
where:
bonds (distance) C4'-P energy: -29.425
bonds (distance) P-C4' energy: -31.387
flat angles C4'-P-C4' energy: -32.217
flat angles P-C4'-P energy: -21.663
tors. eta vs tors. theta energy: -48.265
Dist. restrs. and SS energy: 0.132 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 494
Temperature: 1.000000
Total energy: -545.185948 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.185948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.571736 (E_RNA)
where:
Base-Base interactions energy: -387.801
where: short stacking energy: -154.978
Base-Backbone interact. energy: -0.003
local terms energy: -157.767783
where:
bonds (distance) C4'-P energy: -26.217
bonds (distance) P-C4' energy: -26.166
flat angles C4'-P-C4' energy: -34.494
flat angles P-C4'-P energy: -22.245
tors. eta vs tors. theta energy: -48.646
Dist. restrs. and SS energy: 0.386 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 494
Temperature: 1.050000
Total energy: -538.796816 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.796816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.530083 (E_RNA)
where:
Base-Base interactions energy: -369.681
where: short stacking energy: -140.021
Base-Backbone interact. energy: 0.328
local terms energy: -170.176996
where:
bonds (distance) C4'-P energy: -32.896
bonds (distance) P-C4' energy: -30.225
flat angles C4'-P-C4' energy: -33.143
flat angles P-C4'-P energy: -25.617
tors. eta vs tors. theta energy: -48.296
Dist. restrs. and SS energy: 0.733 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 494
Temperature: 1.100000
Total energy: -536.085560 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.085560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.436725 (E_RNA)
where:
Base-Base interactions energy: -380.522
where: short stacking energy: -150.001
Base-Backbone interact. energy: -0.079
local terms energy: -155.835393
where:
bonds (distance) C4'-P energy: -27.884
bonds (distance) P-C4' energy: -25.269
flat angles C4'-P-C4' energy: -29.998
flat angles P-C4'-P energy: -26.522
tors. eta vs tors. theta energy: -46.163
Dist. restrs. and SS energy: 0.351 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 494
Temperature: 1.150000
Total energy: -526.291068 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.291068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.528583 (E_RNA)
where:
Base-Base interactions energy: -381.870
where: short stacking energy: -148.218
Base-Backbone interact. energy: -0.669
local terms energy: -143.989652
where:
bonds (distance) C4'-P energy: -18.381
bonds (distance) P-C4' energy: -25.237
flat angles C4'-P-C4' energy: -34.120
flat angles P-C4'-P energy: -20.651
tors. eta vs tors. theta energy: -45.601
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: 10
=====================================
Write number: 494
Temperature: 1.200000
Total energy: -514.144855 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.144855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.350863 (E_RNA)
where:
Base-Base interactions energy: -377.066
where: short stacking energy: -148.766
Base-Backbone interact. energy: -0.053
local terms energy: -137.231541
where:
bonds (distance) C4'-P energy: -23.672
bonds (distance) P-C4' energy: -17.178
flat angles C4'-P-C4' energy: -27.707
flat angles P-C4'-P energy: -20.633
tors. eta vs tors. theta energy: -48.042
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: 8, replica: 4
=====================================
Write number: 494
Temperature: 1.250000
Total energy: -506.124120 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.124120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.441920 (E_RNA)
where:
Base-Base interactions energy: -351.894
where: short stacking energy: -132.401
Base-Backbone interact. energy: -0.230
local terms energy: -154.317546
where:
bonds (distance) C4'-P energy: -25.192
bonds (distance) P-C4' energy: -27.239
flat angles C4'-P-C4' energy: -33.226
flat angles P-C4'-P energy: -23.985
tors. eta vs tors. theta energy: -44.676
Dist. restrs. and SS energy: 0.318 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 494
Temperature: 1.300000
Total energy: -492.487588 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -492.487588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -492.626111 (E_RNA)
where:
Base-Base interactions energy: -360.263
where: short stacking energy: -135.636
Base-Backbone interact. energy: -0.162
local terms energy: -132.200481
where:
bonds (distance) C4'-P energy: -14.131
bonds (distance) P-C4' energy: -25.101
flat angles C4'-P-C4' energy: -26.540
flat angles P-C4'-P energy: -23.936
tors. eta vs tors. theta energy: -42.493
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: 10, replica: 8
=====================================
Write number: 494
Temperature: 1.350000
Total energy: -423.384306 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -423.384306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -424.651067 (E_RNA)
where:
Base-Base interactions energy: -312.725
where: short stacking energy: -116.697
Base-Backbone interact. energy: 0.417
local terms energy: -112.343639
where:
bonds (distance) C4'-P energy: -23.493
bonds (distance) P-C4' energy: -16.790
flat angles C4'-P-C4' energy: -22.314
flat angles P-C4'-P energy: -13.492
tors. eta vs tors. theta energy: -36.255
Dist. restrs. and SS energy: 1.267 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 495
Temperature: 0.900000
Total energy: -559.282092 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.282092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.578377 (E_RNA)
where:
Base-Base interactions energy: -395.004
where: short stacking energy: -155.321
Base-Backbone interact. energy: -0.091
local terms energy: -164.616731
where:
bonds (distance) C4'-P energy: -31.463
bonds (distance) P-C4' energy: -27.770
flat angles C4'-P-C4' energy: -32.743
flat angles P-C4'-P energy: -23.569
tors. eta vs tors. theta energy: -49.071
Dist. restrs. and SS energy: 0.296 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.134 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 495
Temperature: 0.950000
Total energy: -562.962824 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.962824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.233091 (E_RNA)
where:
Base-Base interactions energy: -394.444
where: short stacking energy: -158.463
Base-Backbone interact. energy: -0.001
local terms energy: -168.787754
where:
bonds (distance) C4'-P energy: -29.485
bonds (distance) P-C4' energy: -34.053
flat angles C4'-P-C4' energy: -32.873
flat angles P-C4'-P energy: -22.602
tors. eta vs tors. theta energy: -49.775
Dist. restrs. and SS energy: 0.270 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 495
Temperature: 1.000000
Total energy: -541.107591 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.107591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.262297 (E_RNA)
where:
Base-Base interactions energy: -386.038
where: short stacking energy: -150.117
Base-Backbone interact. energy: -0.204
local terms energy: -155.019369
where:
bonds (distance) C4'-P energy: -25.658
bonds (distance) P-C4' energy: -27.538
flat angles C4'-P-C4' energy: -32.036
flat angles P-C4'-P energy: -23.169
tors. eta vs tors. theta energy: -46.618
Dist. restrs. and SS energy: 0.155 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 495
Temperature: 1.050000
Total energy: -527.033352 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.033352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.474108 (E_RNA)
where:
Base-Base interactions energy: -371.788
where: short stacking energy: -143.812
Base-Backbone interact. energy: -0.365
local terms energy: -155.321105
where:
bonds (distance) C4'-P energy: -20.845
bonds (distance) P-C4' energy: -31.076
flat angles C4'-P-C4' energy: -32.669
flat angles P-C4'-P energy: -23.692
tors. eta vs tors. theta energy: -47.040
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: 495
Temperature: 1.100000
Total energy: -526.530559 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.530559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.285817 (E_RNA)
where:
Base-Base interactions energy: -380.293
where: short stacking energy: -146.289
Base-Backbone interact. energy: 0.188
local terms energy: -147.180734
where:
bonds (distance) C4'-P energy: -22.335
bonds (distance) P-C4' energy: -24.821
flat angles C4'-P-C4' energy: -33.160
flat angles P-C4'-P energy: -21.939
tors. eta vs tors. theta energy: -44.927
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: 10
=====================================
Write number: 495
Temperature: 1.150000
Total energy: -523.092031 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.092031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.632713 (E_RNA)
where:
Base-Base interactions energy: -381.548
where: short stacking energy: -150.589
Base-Backbone interact. energy: -0.001
local terms energy: -146.057027
where:
bonds (distance) C4'-P energy: -21.725
bonds (distance) P-C4' energy: -21.237
flat angles C4'-P-C4' energy: -32.836
flat angles P-C4'-P energy: -21.824
tors. eta vs tors. theta energy: -48.434
Dist. restrs. and SS energy: 0.541 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.973 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 495
Temperature: 1.200000
Total energy: -518.996213 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.996213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.797438 (E_RNA)
where:
Base-Base interactions energy: -380.753
where: short stacking energy: -155.283
Base-Backbone interact. energy: -0.001
local terms energy: -139.043872
where:
bonds (distance) C4'-P energy: -23.648
bonds (distance) P-C4' energy: -24.906
flat angles C4'-P-C4' energy: -28.447
flat angles P-C4'-P energy: -16.463
tors. eta vs tors. theta energy: -45.579
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: 4
=====================================
Write number: 495
Temperature: 1.250000
Total energy: -499.369416 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.369416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.713375 (E_RNA)
where:
Base-Base interactions energy: -360.758
where: short stacking energy: -137.226
Base-Backbone interact. energy: -0.289
local terms energy: -138.665827
where:
bonds (distance) C4'-P energy: -29.185
bonds (distance) P-C4' energy: -21.573
flat angles C4'-P-C4' energy: -28.418
flat angles P-C4'-P energy: -15.577
tors. eta vs tors. theta energy: -43.913
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: 9, replica: 1
=====================================
Write number: 495
Temperature: 1.300000
Total energy: -492.979467 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -492.979467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -493.100631 (E_RNA)
where:
Base-Base interactions energy: -365.746
where: short stacking energy: -135.734
Base-Backbone interact. energy: 0.970
local terms energy: -128.324804
where:
bonds (distance) C4'-P energy: -25.443
bonds (distance) P-C4' energy: -13.159
flat angles C4'-P-C4' energy: -30.689
flat angles P-C4'-P energy: -16.104
tors. eta vs tors. theta energy: -42.929
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: 10, replica: 8
=====================================
Write number: 495
Temperature: 1.350000
Total energy: -410.737524 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -410.737524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -413.873032 (E_RNA)
where:
Base-Base interactions energy: -291.000
where: short stacking energy: -109.490
Base-Backbone interact. energy: 3.017
local terms energy: -125.890272
where:
bonds (distance) C4'-P energy: -17.179
bonds (distance) P-C4' energy: -23.733
flat angles C4'-P-C4' energy: -25.665
flat angles P-C4'-P energy: -23.461
tors. eta vs tors. theta energy: -35.853
Dist. restrs. and SS energy: 3.136 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 496
Temperature: 0.900000
Total energy: -562.778166 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.778166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.975414 (E_RNA)
where:
Base-Base interactions energy: -400.101
where: short stacking energy: -157.027
Base-Backbone interact. energy: -0.015
local terms energy: -162.859074
where:
bonds (distance) C4'-P energy: -28.648
bonds (distance) P-C4' energy: -26.347
flat angles C4'-P-C4' energy: -33.167
flat angles P-C4'-P energy: -25.224
tors. eta vs tors. theta energy: -49.472
Dist. restrs. and SS energy: 0.197 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 496
Temperature: 0.950000
Total energy: -561.727718 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.727718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.842509 (E_RNA)
where:
Base-Base interactions energy: -398.374
where: short stacking energy: -154.537
Base-Backbone interact. energy: -0.000
local terms energy: -163.468149
where:
bonds (distance) C4'-P energy: -23.900
bonds (distance) P-C4' energy: -31.882
flat angles C4'-P-C4' energy: -33.774
flat angles P-C4'-P energy: -25.916
tors. eta vs tors. theta energy: -47.996
Dist. restrs. and SS energy: 0.115 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 496
Temperature: 1.000000
Total energy: -544.045667 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.045667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.286754 (E_RNA)
where:
Base-Base interactions energy: -388.637
where: short stacking energy: -149.575
Base-Backbone interact. energy: -0.042
local terms energy: -155.607096
where:
bonds (distance) C4'-P energy: -28.601
bonds (distance) P-C4' energy: -26.610
flat angles C4'-P-C4' energy: -31.298
flat angles P-C4'-P energy: -23.261
tors. eta vs tors. theta energy: -45.837
Dist. restrs. and SS energy: 0.241 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 496
Temperature: 1.050000
Total energy: -525.891107 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.891107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.206439 (E_RNA)
where:
Base-Base interactions energy: -379.517
where: short stacking energy: -153.203
Base-Backbone interact. energy: -0.001
local terms energy: -146.688592
where:
bonds (distance) C4'-P energy: -23.166
bonds (distance) P-C4' energy: -27.443
flat angles C4'-P-C4' energy: -27.945
flat angles P-C4'-P energy: -23.046
tors. eta vs tors. theta energy: -45.089
Dist. restrs. and SS energy: 0.315 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 496
Temperature: 1.100000
Total energy: -535.312138 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.312138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.512888 (E_RNA)
where:
Base-Base interactions energy: -385.010
where: short stacking energy: -153.327
Base-Backbone interact. energy: -0.160
local terms energy: -150.704444
where:
bonds (distance) C4'-P energy: -19.526
bonds (distance) P-C4' energy: -23.170
flat angles C4'-P-C4' energy: -34.633
flat angles P-C4'-P energy: -26.769
tors. eta vs tors. theta energy: -46.605
Dist. restrs. and SS energy: 0.201 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.362 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 496
Temperature: 1.150000
Total energy: -527.127471 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.127471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.692016 (E_RNA)
where:
Base-Base interactions energy: -368.143
where: short stacking energy: -146.237
Base-Backbone interact. energy: 0.854
local terms energy: -160.403177
where:
bonds (distance) C4'-P energy: -31.528
bonds (distance) P-C4' energy: -28.314
flat angles C4'-P-C4' energy: -34.403
flat angles P-C4'-P energy: -22.540
tors. eta vs tors. theta energy: -43.617
Dist. restrs. and SS energy: 0.565 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 496
Temperature: 1.200000
Total energy: -525.349997 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.349997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.707864 (E_RNA)
where:
Base-Base interactions energy: -371.202
where: short stacking energy: -147.422
Base-Backbone interact. energy: -0.003
local terms energy: -154.502748
where:
bonds (distance) C4'-P energy: -24.410
bonds (distance) P-C4' energy: -27.692
flat angles C4'-P-C4' energy: -32.461
flat angles P-C4'-P energy: -22.344
tors. eta vs tors. theta energy: -47.595
Dist. restrs. and SS energy: 0.358 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 496
Temperature: 1.250000
Total energy: -503.850632 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.850632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.046637 (E_RNA)
where:
Base-Base interactions energy: -363.716
where: short stacking energy: -137.946
Base-Backbone interact. energy: -0.009
local terms energy: -140.321684
where:
bonds (distance) C4'-P energy: -28.579
bonds (distance) P-C4' energy: -17.034
flat angles C4'-P-C4' energy: -29.894
flat angles P-C4'-P energy: -22.266
tors. eta vs tors. theta energy: -42.549
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: 1
=====================================
Write number: 496
Temperature: 1.300000
Total energy: -479.618544 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -479.618544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -480.120531 (E_RNA)
where:
Base-Base interactions energy: -354.088
where: short stacking energy: -131.705
Base-Backbone interact. energy: -0.250
local terms energy: -125.782529
where:
bonds (distance) C4'-P energy: -19.610
bonds (distance) P-C4' energy: -19.545
flat angles C4'-P-C4' energy: -26.925
flat angles P-C4'-P energy: -17.534
tors. eta vs tors. theta energy: -42.168
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: 8
=====================================
Write number: 496
Temperature: 1.350000
Total energy: -412.438539 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -412.438539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -415.598782 (E_RNA)
where:
Base-Base interactions energy: -306.678
where: short stacking energy: -105.784
Base-Backbone interact. energy: -0.088
local terms energy: -108.961054
where:
bonds (distance) C4'-P energy: -15.662
bonds (distance) P-C4' energy: -27.288
flat angles C4'-P-C4' energy: -26.161
flat angles P-C4'-P energy: -13.006
tors. eta vs tors. theta energy: -26.844
Dist. restrs. and SS energy: 3.160 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.129 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 497
Temperature: 0.900000
Total energy: -551.561458 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.561458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.722070 (E_RNA)
where:
Base-Base interactions energy: -387.382
where: short stacking energy: -151.340
Base-Backbone interact. energy: -0.023
local terms energy: -165.862793
where:
bonds (distance) C4'-P energy: -28.699
bonds (distance) P-C4' energy: -28.111
flat angles C4'-P-C4' energy: -37.214
flat angles P-C4'-P energy: -23.177
tors. eta vs tors. theta energy: -48.661
Dist. restrs. and SS energy: 0.161 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.545 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 497
Temperature: 0.950000
Total energy: -554.402711 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.402711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.599787 (E_RNA)
where:
Base-Base interactions energy: -391.106
where: short stacking energy: -151.632
Base-Backbone interact. energy: -0.172
local terms energy: -163.519677
where:
bonds (distance) C4'-P energy: -22.823
bonds (distance) P-C4' energy: -32.031
flat angles C4'-P-C4' energy: -33.926
flat angles P-C4'-P energy: -25.193
tors. eta vs tors. theta energy: -49.546
Dist. restrs. and SS energy: 0.197 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.198 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 497
Temperature: 1.000000
Total energy: -551.556573 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.556573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.778570 (E_RNA)
where:
Base-Base interactions energy: -394.082
where: short stacking energy: -153.375
Base-Backbone interact. energy: -0.007
local terms energy: -157.689610
where:
bonds (distance) C4'-P energy: -29.163
bonds (distance) P-C4' energy: -22.679
flat angles C4'-P-C4' energy: -29.261
flat angles P-C4'-P energy: -25.837
tors. eta vs tors. theta energy: -50.749
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: 497
Temperature: 1.050000
Total energy: -532.558550 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.558550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.043045 (E_RNA)
where:
Base-Base interactions energy: -387.956
where: short stacking energy: -154.700
Base-Backbone interact. energy: -0.002
local terms energy: -145.186912
where:
bonds (distance) C4'-P energy: -12.954
bonds (distance) P-C4' energy: -29.905
flat angles C4'-P-C4' energy: -29.978
flat angles P-C4'-P energy: -24.836
tors. eta vs tors. theta energy: -47.514
Dist. restrs. and SS energy: 0.484 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.103 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 497
Temperature: 1.100000
Total energy: -532.671089 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.671089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.866277 (E_RNA)
where:
Base-Base interactions energy: -386.683
where: short stacking energy: -155.646
Base-Backbone interact. energy: -0.192
local terms energy: -145.991653
where:
bonds (distance) C4'-P energy: -24.118
bonds (distance) P-C4' energy: -25.800
flat angles C4'-P-C4' energy: -27.214
flat angles P-C4'-P energy: -24.051
tors. eta vs tors. theta energy: -44.808
Dist. restrs. and SS energy: 0.195 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 497
Temperature: 1.150000
Total energy: -531.209527 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.209527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.432899 (E_RNA)
where:
Base-Base interactions energy: -386.899
where: short stacking energy: -151.134
Base-Backbone interact. energy: -0.002
local terms energy: -146.256646
where:
bonds (distance) C4'-P energy: -20.405
bonds (distance) P-C4' energy: -18.865
flat angles C4'-P-C4' energy: -31.797
flat angles P-C4'-P energy: -27.296
tors. eta vs tors. theta energy: -47.894
Dist. restrs. and SS energy: 0.223 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.724 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 497
Temperature: 1.200000
Total energy: -516.541759 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.541759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.091543 (E_RNA)
where:
Base-Base interactions energy: -364.675
where: short stacking energy: -135.811
Base-Backbone interact. energy: 1.530
local terms energy: -154.221657
where:
bonds (distance) C4'-P energy: -30.113
bonds (distance) P-C4' energy: -27.227
flat angles C4'-P-C4' energy: -30.644
flat angles P-C4'-P energy: -24.168
tors. eta vs tors. theta energy: -42.070
Dist. restrs. and SS energy: 0.550 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.275 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 497
Temperature: 1.250000
Total energy: -479.768702 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -479.768702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -480.248500 (E_RNA)
where:
Base-Base interactions energy: -351.426
where: short stacking energy: -132.971
Base-Backbone interact. energy: -0.016
local terms energy: -128.806220
where:
bonds (distance) C4'-P energy: -28.003
bonds (distance) P-C4' energy: -12.075
flat angles C4'-P-C4' energy: -29.211
flat angles P-C4'-P energy: -19.842
tors. eta vs tors. theta energy: -39.676
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: 9
=====================================
Write number: 497
Temperature: 1.300000
Total energy: -494.461230 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -494.461230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -495.358348 (E_RNA)
where:
Base-Base interactions energy: -351.045
where: short stacking energy: -138.695
Base-Backbone interact. energy: -0.002
local terms energy: -144.311309
where:
bonds (distance) C4'-P energy: -27.141
bonds (distance) P-C4' energy: -19.784
flat angles C4'-P-C4' energy: -32.331
flat angles P-C4'-P energy: -21.763
tors. eta vs tors. theta energy: -43.293
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: 8
=====================================
Write number: 497
Temperature: 1.350000
Total energy: -424.883583 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -424.883583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -425.938844 (E_RNA)
where:
Base-Base interactions energy: -301.550
where: short stacking energy: -107.099
Base-Backbone interact. energy: 1.276
local terms energy: -125.664820
where:
bonds (distance) C4'-P energy: -21.926
bonds (distance) P-C4' energy: -26.920
flat angles C4'-P-C4' energy: -21.554
flat angles P-C4'-P energy: -17.868
tors. eta vs tors. theta energy: -37.397
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: 1, replica: 7
=====================================
Write number: 498
Temperature: 0.900000
Total energy: -561.107196 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.107196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.235073 (E_RNA)
where:
Base-Base interactions energy: -401.467
where: short stacking energy: -154.415
Base-Backbone interact. energy: -0.004
local terms energy: -159.764311
where:
bonds (distance) C4'-P energy: -28.559
bonds (distance) P-C4' energy: -29.098
flat angles C4'-P-C4' energy: -33.485
flat angles P-C4'-P energy: -19.746
tors. eta vs tors. theta energy: -48.877
Dist. restrs. and SS energy: 0.128 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 498
Temperature: 0.950000
Total energy: -554.102494 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.102494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.312028 (E_RNA)
where:
Base-Base interactions energy: -395.422
where: short stacking energy: -156.599
Base-Backbone interact. energy: -0.044
local terms energy: -158.845684
where:
bonds (distance) C4'-P energy: -26.583
bonds (distance) P-C4' energy: -31.875
flat angles C4'-P-C4' energy: -32.265
flat angles P-C4'-P energy: -19.520
tors. eta vs tors. theta energy: -48.603
Dist. restrs. and SS energy: 0.210 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 498
Temperature: 1.000000
Total energy: -552.311480 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.311480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.565604 (E_RNA)
where:
Base-Base interactions energy: -390.047
where: short stacking energy: -155.456
Base-Backbone interact. energy: -0.001
local terms energy: -164.860282
where:
bonds (distance) C4'-P energy: -24.271
bonds (distance) P-C4' energy: -30.898
flat angles C4'-P-C4' energy: -31.847
flat angles P-C4'-P energy: -25.761
tors. eta vs tors. theta energy: -52.083
Dist. restrs. and SS energy: 0.254 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.343 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 498
Temperature: 1.050000
Total energy: -543.617728 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.617728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.819416 (E_RNA)
where:
Base-Base interactions energy: -382.624
where: short stacking energy: -152.500
Base-Backbone interact. energy: -0.002
local terms energy: -161.193952
where:
bonds (distance) C4'-P energy: -26.623
bonds (distance) P-C4' energy: -30.615
flat angles C4'-P-C4' energy: -31.252
flat angles P-C4'-P energy: -24.052
tors. eta vs tors. theta energy: -48.651
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: 6
=====================================
Write number: 498
Temperature: 1.100000
Total energy: -523.698237 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.698237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.481263 (E_RNA)
where:
Base-Base interactions energy: -379.080
where: short stacking energy: -146.769
Base-Backbone interact. energy: -0.617
local terms energy: -144.784398
where:
bonds (distance) C4'-P energy: -19.984
bonds (distance) P-C4' energy: -22.064
flat angles C4'-P-C4' energy: -34.303
flat angles P-C4'-P energy: -22.367
tors. eta vs tors. theta energy: -46.067
Dist. restrs. and SS energy: 0.783 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 498
Temperature: 1.150000
Total energy: -517.285967 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.285967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.636265 (E_RNA)
where:
Base-Base interactions energy: -368.265
where: short stacking energy: -141.462
Base-Backbone interact. energy: -0.002
local terms energy: -149.932538
where:
bonds (distance) C4'-P energy: -28.681
bonds (distance) P-C4' energy: -23.588
flat angles C4'-P-C4' energy: -29.416
flat angles P-C4'-P energy: -23.101
tors. eta vs tors. theta energy: -45.146
Dist. restrs. and SS energy: 0.350 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.563 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 498
Temperature: 1.200000
Total energy: -519.834957 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.834957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.255258 (E_RNA)
where:
Base-Base interactions energy: -373.406
where: short stacking energy: -146.899
Base-Backbone interact. energy: -0.009
local terms energy: -146.839795
where:
bonds (distance) C4'-P energy: -24.554
bonds (distance) P-C4' energy: -25.553
flat angles C4'-P-C4' energy: -30.324
flat angles P-C4'-P energy: -19.553
tors. eta vs tors. theta energy: -46.856
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: 1
=====================================
Write number: 498
Temperature: 1.250000
Total energy: -482.263862 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -482.263862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -482.965686 (E_RNA)
where:
Base-Base interactions energy: -361.517
where: short stacking energy: -139.998
Base-Backbone interact. energy: 0.338
local terms energy: -122.390587
where:
bonds (distance) C4'-P energy: -18.482
bonds (distance) P-C4' energy: -28.149
flat angles C4'-P-C4' energy: -27.395
flat angles P-C4'-P energy: -9.930
tors. eta vs tors. theta energy: -38.434
Dist. restrs. and SS energy: 0.702 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.604 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 498
Temperature: 1.300000
Total energy: -468.685587 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -468.685587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -469.557456 (E_RNA)
where:
Base-Base interactions energy: -342.519
where: short stacking energy: -129.033
Base-Backbone interact. energy: -0.159
local terms energy: -126.879098
where:
bonds (distance) C4'-P energy: -19.854
bonds (distance) P-C4' energy: -27.988
flat angles C4'-P-C4' energy: -22.503
flat angles P-C4'-P energy: -19.620
tors. eta vs tors. theta energy: -36.914
Dist. restrs. and SS energy: 0.872 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 498
Temperature: 1.350000
Total energy: -433.963578 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -433.963578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -437.851402 (E_RNA)
where:
Base-Base interactions energy: -315.102
where: short stacking energy: -116.895
Base-Backbone interact. energy: -0.080
local terms energy: -122.669722
where:
bonds (distance) C4'-P energy: -17.216
bonds (distance) P-C4' energy: -23.671
flat angles C4'-P-C4' energy: -33.515
flat angles P-C4'-P energy: -13.489
tors. eta vs tors. theta energy: -34.778
Dist. restrs. and SS energy: 3.888 (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: 7
=====================================
Write number: 499
Temperature: 0.900000
Total energy: -554.267553 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.267553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.358349 (E_RNA)
where:
Base-Base interactions energy: -396.326
where: short stacking energy: -154.446
Base-Backbone interact. energy: -0.000
local terms energy: -159.110597
where:
bonds (distance) C4'-P energy: -31.749
bonds (distance) P-C4' energy: -21.636
flat angles C4'-P-C4' energy: -34.137
flat angles P-C4'-P energy: -22.334
tors. eta vs tors. theta energy: -49.254
Dist. restrs. and SS energy: 0.091 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.078 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 499
Temperature: 0.950000
Total energy: -557.118287 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.118287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.295721 (E_RNA)
where:
Base-Base interactions energy: -396.021
where: short stacking energy: -155.337
Base-Backbone interact. energy: -0.001
local terms energy: -161.578108
where:
bonds (distance) C4'-P energy: -27.105
bonds (distance) P-C4' energy: -28.631
flat angles C4'-P-C4' energy: -32.890
flat angles P-C4'-P energy: -21.346
tors. eta vs tors. theta energy: -51.606
Dist. restrs. and SS energy: 0.177 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.304 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 499
Temperature: 1.000000
Total energy: -549.507943 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.507943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.719952 (E_RNA)
where:
Base-Base interactions energy: -394.599
where: short stacking energy: -154.799
Base-Backbone interact. energy: -0.007
local terms energy: -155.113173
where:
bonds (distance) C4'-P energy: -22.791
bonds (distance) P-C4' energy: -29.334
flat angles C4'-P-C4' energy: -34.494
flat angles P-C4'-P energy: -22.821
tors. eta vs tors. theta energy: -45.674
Dist. restrs. and SS energy: 0.212 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 499
Temperature: 1.050000
Total energy: -539.094852 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.094852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.474909 (E_RNA)
where:
Base-Base interactions energy: -380.895
where: short stacking energy: -157.030
Base-Backbone interact. energy: -0.016
local terms energy: -158.563311
where:
bonds (distance) C4'-P energy: -28.951
bonds (distance) P-C4' energy: -27.772
flat angles C4'-P-C4' energy: -30.788
flat angles P-C4'-P energy: -23.972
tors. eta vs tors. theta energy: -47.080
Dist. restrs. and SS energy: 0.380 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 499
Temperature: 1.100000
Total energy: -533.407892 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.407892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.713071 (E_RNA)
where:
Base-Base interactions energy: -375.053
where: short stacking energy: -147.806
Base-Backbone interact. energy: -0.415
local terms energy: -158.292365
where:
bonds (distance) C4'-P energy: -33.073
bonds (distance) P-C4' energy: -26.974
flat angles C4'-P-C4' energy: -31.228
flat angles P-C4'-P energy: -19.684
tors. eta vs tors. theta energy: -47.333
Dist. restrs. and SS energy: 0.305 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.048 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 499
Temperature: 1.150000
Total energy: -522.623995 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.623995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.931124 (E_RNA)
where:
Base-Base interactions energy: -374.092
where: short stacking energy: -142.309
Base-Backbone interact. energy: -0.626
local terms energy: -148.213146
where:
bonds (distance) C4'-P energy: -21.803
bonds (distance) P-C4' energy: -32.247
flat angles C4'-P-C4' energy: -27.384
flat angles P-C4'-P energy: -21.776
tors. eta vs tors. theta energy: -45.004
Dist. restrs. and SS energy: 0.307 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 499
Temperature: 1.200000
Total energy: -520.724885 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.724885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.030023 (E_RNA)
where:
Base-Base interactions energy: -372.037
where: short stacking energy: -144.450
Base-Backbone interact. energy: -0.005
local terms energy: -148.991951
where:
bonds (distance) C4'-P energy: -25.683
bonds (distance) P-C4' energy: -23.134
flat angles C4'-P-C4' energy: -30.803
flat angles P-C4'-P energy: -20.592
tors. eta vs tors. theta energy: -48.779
Dist. restrs. and SS energy: 0.305 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.004 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 499
Temperature: 1.250000
Total energy: -478.308005 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -478.308005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -478.807663 (E_RNA)
where:
Base-Base interactions energy: -357.119
where: short stacking energy: -133.914
Base-Backbone interact. energy: -0.059
local terms energy: -121.712075
where:
bonds (distance) C4'-P energy: -21.102
bonds (distance) P-C4' energy: -22.692
flat angles C4'-P-C4' energy: -24.976
flat angles P-C4'-P energy: -13.265
tors. eta vs tors. theta energy: -39.676
Dist. restrs. and SS energy: 0.500 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.082 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 499
Temperature: 1.300000
Total energy: -480.341012 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -480.341012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -480.685952 (E_RNA)
where:
Base-Base interactions energy: -349.978
where: short stacking energy: -130.585
Base-Backbone interact. energy: -0.076
local terms energy: -130.632244
where:
bonds (distance) C4'-P energy: -22.780
bonds (distance) P-C4' energy: -21.383
flat angles C4'-P-C4' energy: -26.716
flat angles P-C4'-P energy: -16.509
tors. eta vs tors. theta energy: -43.244
Dist. restrs. and SS energy: 0.345 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 499
Temperature: 1.350000
Total energy: -428.527087 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -428.527087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -431.583109 (E_RNA)
where:
Base-Base interactions energy: -314.267
where: short stacking energy: -118.780
Base-Backbone interact. energy: -0.126
local terms energy: -117.190495
where:
bonds (distance) C4'-P energy: -23.982
bonds (distance) P-C4' energy: -23.018
flat angles C4'-P-C4' energy: -25.697
flat angles P-C4'-P energy: -12.911
tors. eta vs tors. theta energy: -31.582
Dist. restrs. and SS energy: 3.056 (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: 10
=====================================
Write number: 500
Temperature: 0.900000
Total energy: -560.129322 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.129322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.480210 (E_RNA)
where:
Base-Base interactions energy: -399.463
where: short stacking energy: -157.163
Base-Backbone interact. energy: -0.592
local terms energy: -160.887288
where:
bonds (distance) C4'-P energy: -29.046
bonds (distance) P-C4' energy: -29.096
flat angles C4'-P-C4' energy: -30.409
flat angles P-C4'-P energy: -20.134
tors. eta vs tors. theta energy: -52.202
Dist. restrs. and SS energy: 0.351 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.461 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 500
Temperature: 0.950000
Total energy: -547.882687 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.882687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.097228 (E_RNA)
where:
Base-Base interactions energy: -396.173
where: short stacking energy: -155.200
Base-Backbone interact. energy: -0.043
local terms energy: -153.780827
where:
bonds (distance) C4'-P energy: -22.019
bonds (distance) P-C4' energy: -26.411
flat angles C4'-P-C4' energy: -30.547
flat angles P-C4'-P energy: -26.317
tors. eta vs tors. theta energy: -48.487
Dist. restrs. and SS energy: 0.215 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.900 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 500
Temperature: 1.000000
Total energy: -538.028230 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.028230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.186243 (E_RNA)
where:
Base-Base interactions energy: -389.733
where: short stacking energy: -159.943
Base-Backbone interact. energy: -0.001
local terms energy: -148.451835
where:
bonds (distance) C4'-P energy: -25.403
bonds (distance) P-C4' energy: -20.841
flat angles C4'-P-C4' energy: -32.663
flat angles P-C4'-P energy: -23.500
tors. eta vs tors. theta energy: -46.045
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: 500
Temperature: 1.050000
Total energy: -550.002656 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.002656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.366466 (E_RNA)
where:
Base-Base interactions energy: -391.394
where: short stacking energy: -154.383
Base-Backbone interact. energy: -0.003
local terms energy: -159.384806
where:
bonds (distance) C4'-P energy: -31.221
bonds (distance) P-C4' energy: -27.806
flat angles C4'-P-C4' energy: -29.200
flat angles P-C4'-P energy: -22.658
tors. eta vs tors. theta energy: -48.500
Dist. restrs. and SS energy: 0.364 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.415 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 500
Temperature: 1.100000
Total energy: -530.298901 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.298901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.536072 (E_RNA)
where:
Base-Base interactions energy: -379.962
where: short stacking energy: -150.193
Base-Backbone interact. energy: -0.078
local terms energy: -150.496594
where:
bonds (distance) C4'-P energy: -24.595
bonds (distance) P-C4' energy: -28.278
flat angles C4'-P-C4' energy: -32.202
flat angles P-C4'-P energy: -20.367
tors. eta vs tors. theta energy: -45.055
Dist. restrs. and SS energy: 0.237 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 500
Temperature: 1.150000
Total energy: -521.024797 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.024797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.331846 (E_RNA)
where:
Base-Base interactions energy: -369.536
where: short stacking energy: -142.356
Base-Backbone interact. energy: -0.458
local terms energy: -151.338333
where:
bonds (distance) C4'-P energy: -21.718
bonds (distance) P-C4' energy: -30.627
flat angles C4'-P-C4' energy: -31.910
flat angles P-C4'-P energy: -22.486
tors. eta vs tors. theta energy: -44.596
Dist. restrs. and SS energy: 0.307 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 500
Temperature: 1.200000
Total energy: -499.765364 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.765364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.147952 (E_RNA)
where:
Base-Base interactions energy: -368.077
where: short stacking energy: -140.190
Base-Backbone interact. energy: 1.151
local terms energy: -133.222011
where:
bonds (distance) C4'-P energy: -21.428
bonds (distance) P-C4' energy: -26.799
flat angles C4'-P-C4' energy: -24.360
flat angles P-C4'-P energy: -20.353
tors. eta vs tors. theta energy: -40.282
Dist. restrs. and SS energy: 0.383 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 500
Temperature: 1.250000
Total energy: -515.393444 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.393444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.535806 (E_RNA)
where:
Base-Base interactions energy: -374.438
where: short stacking energy: -147.168
Base-Backbone interact. energy: -0.045
local terms energy: -141.052363
where:
bonds (distance) C4'-P energy: -21.009
bonds (distance) P-C4' energy: -27.830
flat angles C4'-P-C4' energy: -32.223
flat angles P-C4'-P energy: -13.275
tors. eta vs tors. theta energy: -46.715
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: 9, replica: 9
=====================================
Write number: 500
Temperature: 1.300000
Total energy: -475.895467 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -475.895467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -476.294091 (E_RNA)
where:
Base-Base interactions energy: -347.314
where: short stacking energy: -124.920
Base-Backbone interact. energy: -0.995
local terms energy: -127.985627
where:
bonds (distance) C4'-P energy: -19.375
bonds (distance) P-C4' energy: -24.536
flat angles C4'-P-C4' energy: -26.540
flat angles P-C4'-P energy: -16.601
tors. eta vs tors. theta energy: -40.935
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: 8
=====================================
Write number: 500
Temperature: 1.350000
Total energy: -407.228059 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -407.228059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -413.644518 (E_RNA)
where:
Base-Base interactions energy: -297.314
where: short stacking energy: -118.848
Base-Backbone interact. energy: -0.347
local terms energy: -115.983777
where:
bonds (distance) C4'-P energy: -23.371
bonds (distance) P-C4' energy: -22.819
flat angles C4'-P-C4' energy: -22.565
flat angles P-C4'-P energy: -17.399
tors. eta vs tors. theta energy: -29.829
Dist. restrs. and SS energy: 6.416 (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: 10
=====================================
Write number: 501
Temperature: 0.900000
Total energy: -563.006951 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.006951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.115521 (E_RNA)
where:
Base-Base interactions energy: -393.301
where: short stacking energy: -152.705
Base-Backbone interact. energy: -0.003
local terms energy: -169.811372
where:
bonds (distance) C4'-P energy: -31.933
bonds (distance) P-C4' energy: -31.853
flat angles C4'-P-C4' energy: -33.058
flat angles P-C4'-P energy: -20.978
tors. eta vs tors. theta energy: -51.991
Dist. restrs. and SS energy: 0.109 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 501
Temperature: 0.950000
Total energy: -550.385428 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.385428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.432796 (E_RNA)
where:
Base-Base interactions energy: -394.587
where: short stacking energy: -153.380
Base-Backbone interact. energy: -0.000
local terms energy: -156.496151
where:
bonds (distance) C4'-P energy: -22.253
bonds (distance) P-C4' energy: -29.938
flat angles C4'-P-C4' energy: -31.480
flat angles P-C4'-P energy: -26.134
tors. eta vs tors. theta energy: -46.691
Dist. restrs. and SS energy: 0.047 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.651 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 501
Temperature: 1.000000
Total energy: -539.289971 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.289971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.094871 (E_RNA)
where:
Base-Base interactions energy: -385.724
where: short stacking energy: -150.797
Base-Backbone interact. energy: -0.140
local terms energy: -154.231381
where:
bonds (distance) C4'-P energy: -25.485
bonds (distance) P-C4' energy: -26.156
flat angles C4'-P-C4' energy: -31.724
flat angles P-C4'-P energy: -22.036
tors. eta vs tors. theta energy: -48.831
Dist. restrs. and SS energy: 0.805 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 501
Temperature: 1.050000
Total energy: -540.033485 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.033485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.646978 (E_RNA)
where:
Base-Base interactions energy: -381.790
where: short stacking energy: -149.495
Base-Backbone interact. energy: -0.001
local terms energy: -158.856053
where:
bonds (distance) C4'-P energy: -31.008
bonds (distance) P-C4' energy: -25.687
flat angles C4'-P-C4' energy: -31.921
flat angles P-C4'-P energy: -22.341
tors. eta vs tors. theta energy: -47.900
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: 5
=====================================
Write number: 501
Temperature: 1.100000
Total energy: -529.065562 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.065562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.300900 (E_RNA)
where:
Base-Base interactions energy: -378.725
where: short stacking energy: -148.545
Base-Backbone interact. energy: -0.553
local terms energy: -150.023538
where:
bonds (distance) C4'-P energy: -28.025
bonds (distance) P-C4' energy: -27.145
flat angles C4'-P-C4' energy: -28.586
flat angles P-C4'-P energy: -21.001
tors. eta vs tors. theta energy: -45.265
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: 1
=====================================
Write number: 501
Temperature: 1.150000
Total energy: -498.150710 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -498.150710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -498.734433 (E_RNA)
where:
Base-Base interactions energy: -355.604
where: short stacking energy: -138.417
Base-Backbone interact. energy: -0.547
local terms energy: -143.482007
where:
bonds (distance) C4'-P energy: -23.764
bonds (distance) P-C4' energy: -25.494
flat angles C4'-P-C4' energy: -30.874
flat angles P-C4'-P energy: -23.946
tors. eta vs tors. theta energy: -39.404
Dist. restrs. and SS energy: 0.584 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.899 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 501
Temperature: 1.200000
Total energy: -517.265591 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.265591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.642446 (E_RNA)
where:
Base-Base interactions energy: -371.180
where: short stacking energy: -143.414
Base-Backbone interact. energy: -0.331
local terms energy: -146.132010
where:
bonds (distance) C4'-P energy: -21.425
bonds (distance) P-C4' energy: -25.141
flat angles C4'-P-C4' energy: -32.893
flat angles P-C4'-P energy: -18.330
tors. eta vs tors. theta energy: -48.344
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: 9
=====================================
Write number: 501
Temperature: 1.250000
Total energy: -495.205394 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -495.205394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -495.817121 (E_RNA)
where:
Base-Base interactions energy: -362.583
where: short stacking energy: -140.580
Base-Backbone interact. energy: -0.079
local terms energy: -134.719993
where:
bonds (distance) C4'-P energy: -27.962
bonds (distance) P-C4' energy: -22.333
flat angles C4'-P-C4' energy: -24.887
flat angles P-C4'-P energy: -19.837
tors. eta vs tors. theta energy: -39.701
Dist. restrs. and SS energy: 0.612 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.565 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 501
Temperature: 1.300000
Total energy: -507.730532 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.730532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.133022 (E_RNA)
where:
Base-Base interactions energy: -361.963
where: short stacking energy: -137.200
Base-Backbone interact. energy: -0.006
local terms energy: -146.164065
where:
bonds (distance) C4'-P energy: -21.779
bonds (distance) P-C4' energy: -27.195
flat angles C4'-P-C4' energy: -29.683
flat angles P-C4'-P energy: -24.446
tors. eta vs tors. theta energy: -43.060
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: 8
=====================================
Write number: 501
Temperature: 1.350000
Total energy: -397.630164 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -397.630164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -402.056955 (E_RNA)
where:
Base-Base interactions energy: -303.891
where: short stacking energy: -124.417
Base-Backbone interact. energy: 0.653
local terms energy: -98.819049
where:
bonds (distance) C4'-P energy: -20.390
bonds (distance) P-C4' energy: -10.750
flat angles C4'-P-C4' energy: -22.514
flat angles P-C4'-P energy: -13.937
tors. eta vs tors. theta energy: -31.228
Dist. restrs. and SS energy: 4.427 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
replica 7 ended at temp. level: 1, temp: 0.900000
for this replica:
moves confirmed at first: 17309157
moves confirmed later: 18613285
all moves confirmed: 35922442
percent of confirmed moves: 4.490305
current total energy: -515.326385
recalc. total energy: -515.326385
replica 10 ended at temp. level: 2, temp: 0.950000
for this replica:
moves confirmed at first: 17930185
moves confirmed later: 19384259
all moves confirmed: 37314444
percent of confirmed moves: 4.664306
current total energy: -525.266805
recalc. total energy: -525.266805
replica 3 ended at temp. level: 3, temp: 1.000000
for this replica:
moves confirmed at first: 17479258
moves confirmed later: 18775280
all moves confirmed: 36254538
percent of confirmed moves: 4.531817
current total energy: -492.732165
recalc. total energy: -492.732165
replica 6 ended at temp. level: 4, temp: 1.050000
for this replica:
moves confirmed at first: 17118647
moves confirmed later: 18390338
all moves confirmed: 35508985
percent of confirmed moves: 4.438623
current total energy: -472.131978
recalc. total energy: -472.131978
replica 5 ended at temp. level: 5, temp: 1.100000
for this replica:
moves confirmed at first: 19245536
moves confirmed later: 20869895
all moves confirmed: 40115431
percent of confirmed moves: 5.014429
current total energy: -492.909141
recalc. total energy: -492.909141
replica 1 ended at temp. level: 6, temp: 1.150000
for this replica:
moves confirmed at first: 17348865
moves confirmed later: 18691614
all moves confirmed: 36040479
percent of confirmed moves: 4.505060
current total energy: -455.727190
recalc. total energy: -455.727190
replica 9 ended at temp. level: 7, temp: 1.200000
for this replica:
moves confirmed at first: 18001971
moves confirmed later: 19463777
all moves confirmed: 37465748
percent of confirmed moves: 4.683218
current total energy: -433.963150
recalc. total energy: -433.963150
replica 2 ended at temp. level: 8, temp: 1.250000
for this replica:
moves confirmed at first: 17432261
moves confirmed later: 18811512
all moves confirmed: 36243773
percent of confirmed moves: 4.530472
current total energy: -457.515616
recalc. total energy: -457.515616
replica 4 ended at temp. level: 9, temp: 1.300000
for this replica:
moves confirmed at first: 18060778
moves confirmed later: 19475419
all moves confirmed: 37536197
percent of confirmed moves: 4.692025
current total energy: -419.510330
recalc. total energy: -419.510330
replica 8 ended at temp. level: 10, temp: 1.350000
for this replica:
moves confirmed at first: 19493793
moves confirmed later: 21106708
all moves confirmed: 40600501
percent of confirmed moves: 5.075063
current total energy: -279.437297
recalc. total energy: -279.437297
out arg RESULTS//1/STAT3-f9d91b68_01
Time of doing 8000000 iterations: 6214.401 seconds