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-f7534b65/inputs/seq.fa first_line: R R
number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/STAT3-f7534b65/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-f7534b65/inputs/seq.fa first_line: R R
number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/STAT3-f7534b65/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-f7534b65/inputs/seq.fa first_line: R R
number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/STAT3-f7534b65/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-f7534b65/inputs/seq.fa first_line: R R
number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/STAT3-f7534b65/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-f7534b65/inputs/seq.fa first_line: R R
number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/STAT3-f7534b65/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-f7534b65/inputs/seq.fa first_line: R R
number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/STAT3-f7534b65/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-f7534b65/inputs/seq.fa first_line: R R
number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/STAT3-f7534b65/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-f7534b65/inputs/seq.fa first_line: R R
number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/STAT3-f7534b65/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-f7534b65/inputs/seq.fa first_line: R R
number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/STAT3-f7534b65/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-f7534b65/inputs/seq.fa first_line: R R
number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/STAT3-f7534b65/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: 9
=====================================
Write number: 3
Temperature: 1.250000
Total energy: -381.453906 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -381.453906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -386.483376 (E_RNA)
where:
Base-Base interactions energy: -268.951
where: short stacking energy: -95.302
Base-Backbone interact. energy: -0.234
local terms energy: -117.298244
where:
bonds (distance) C4'-P energy: -26.193
bonds (distance) P-C4' energy: -27.034
flat angles C4'-P-C4' energy: -17.669
flat angles P-C4'-P energy: -21.273
tors. eta vs tors. theta energy: -25.129
Dist. restrs. and SS energy: 5.029 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 3
Temperature: 1.300000
Total energy: -300.867982 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -300.867982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -309.481709 (E_RNA)
where:
Base-Base interactions energy: -223.749
where: short stacking energy: -70.085
Base-Backbone interact. energy: 0.108
local terms energy: -85.840552
where:
bonds (distance) C4'-P energy: -15.050
bonds (distance) P-C4' energy: -24.125
flat angles C4'-P-C4' energy: -21.840
flat angles P-C4'-P energy: -9.488
tors. eta vs tors. theta energy: -15.337
Dist. restrs. and SS energy: 8.614 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 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: 9
=====================================
Write number: 4
Temperature: 1.200000
Total energy: -393.958761 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -393.958761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -401.148457 (E_RNA)
where:
Base-Base interactions energy: -289.234
where: short stacking energy: -101.660
Base-Backbone interact. energy: 0.665
local terms energy: -112.579868
where:
bonds (distance) C4'-P energy: -20.157
bonds (distance) P-C4' energy: -31.318
flat angles C4'-P-C4' energy: -21.590
flat angles P-C4'-P energy: -10.993
tors. eta vs tors. theta energy: -28.522
Dist. restrs. and SS energy: 7.190 (S_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: 10
=====================================
Write number: 4
Temperature: 1.300000
Total energy: -360.321273 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -360.321273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -370.089787 (E_RNA)
where:
Base-Base interactions energy: -262.462
where: short stacking energy: -96.965
Base-Backbone interact. energy: -0.344
local terms energy: -107.283578
where:
bonds (distance) C4'-P energy: -23.371
bonds (distance) P-C4' energy: -19.766
flat angles C4'-P-C4' energy: -20.018
flat angles P-C4'-P energy: -20.374
tors. eta vs tors. theta energy: -23.755
Dist. restrs. and SS energy: 9.769 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 4
Temperature: 1.350000
Total energy: -265.551107 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -265.551107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -273.459579 (E_RNA)
where:
Base-Base interactions energy: -182.976
where: short stacking energy: -60.531
Base-Backbone interact. energy: -0.392
local terms energy: -90.091807
where:
bonds (distance) C4'-P energy: -25.751
bonds (distance) P-C4' energy: -25.518
flat angles C4'-P-C4' energy: -20.019
flat angles P-C4'-P energy: -4.940
tors. eta vs tors. theta energy: -13.864
Dist. restrs. and SS energy: 7.908 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 5
Temperature: 0.900000
Total energy: -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: 3
=====================================
Write number: 5
Temperature: 1.050000
Total energy: -384.563347 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -384.563347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -389.438881 (E_RNA)
where:
Base-Base interactions energy: -273.090
where: short stacking energy: -98.702
Base-Backbone interact. energy: -0.331
local terms energy: -116.017276
where:
bonds (distance) C4'-P energy: -22.654
bonds (distance) P-C4' energy: -33.533
flat angles C4'-P-C4' energy: -16.041
flat angles P-C4'-P energy: -19.069
tors. eta vs tors. theta energy: -24.721
Dist. restrs. and SS energy: 4.876 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 5
Temperature: 1.100000
Total energy: -373.913409 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -373.913409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -386.987239 (E_RNA)
where:
Base-Base interactions energy: -271.238
where: short stacking energy: -110.047
Base-Backbone interact. energy: -1.100
local terms energy: -114.863354
where:
bonds (distance) C4'-P energy: -28.118
bonds (distance) P-C4' energy: -17.285
flat angles C4'-P-C4' energy: -26.230
flat angles P-C4'-P energy: -15.817
tors. eta vs tors. theta energy: -27.414
Dist. restrs. and SS energy: 13.074 (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: 9
=====================================
Write number: 5
Temperature: 1.150000
Total energy: -429.806545 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -429.806545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -438.780660 (E_RNA)
where:
Base-Base interactions energy: -312.144
where: short stacking energy: -123.583
Base-Backbone interact. energy: -0.647
local terms energy: -125.989457
where:
bonds (distance) C4'-P energy: -27.234
bonds (distance) P-C4' energy: -25.344
flat angles C4'-P-C4' energy: -25.299
flat angles P-C4'-P energy: -14.047
tors. eta vs tors. theta energy: -34.067
Dist. restrs. and SS energy: 8.974 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 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: 10
=====================================
Write number: 5
Temperature: 1.250000
Total energy: -386.366358 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -386.366358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -391.053508 (E_RNA)
where:
Base-Base interactions energy: -282.562
where: short stacking energy: -100.045
Base-Backbone interact. energy: -0.139
local terms energy: -108.352454
where:
bonds (distance) C4'-P energy: -18.929
bonds (distance) P-C4' energy: -18.530
flat angles C4'-P-C4' energy: -27.645
flat angles P-C4'-P energy: -16.499
tors. eta vs tors. theta energy: -26.749
Dist. restrs. and SS energy: 4.687 (S_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: 8
=====================================
Write number: 5
Temperature: 1.350000
Total energy: -288.437082 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -288.437082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -297.315500 (E_RNA)
where:
Base-Base interactions energy: -198.400
where: short stacking energy: -66.762
Base-Backbone interact. energy: -0.116
local terms energy: -99.424847
where:
bonds (distance) C4'-P energy: -27.353
bonds (distance) P-C4' energy: -29.304
flat angles C4'-P-C4' energy: -17.877
flat angles P-C4'-P energy: -11.186
tors. eta vs tors. theta energy: -13.706
Dist. restrs. and SS energy: 8.878 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.625 (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: 3
=====================================
Write number: 6
Temperature: 1.000000
Total energy: -394.109294 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -394.109294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -399.667574 (E_RNA)
where:
Base-Base interactions energy: -284.061
where: short stacking energy: -92.795
Base-Backbone interact. energy: 0.817
local terms energy: -116.424466
where:
bonds (distance) C4'-P energy: -21.263
bonds (distance) P-C4' energy: -29.397
flat angles C4'-P-C4' energy: -22.819
flat angles P-C4'-P energy: -21.224
tors. eta vs tors. theta energy: -21.722
Dist. restrs. and SS energy: 5.558 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 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: 9
=====================================
Write number: 6
Temperature: 1.100000
Total energy: -434.791262 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -434.791262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -440.186119 (E_RNA)
where:
Base-Base interactions energy: -311.600
where: short stacking energy: -116.578
Base-Backbone interact. energy: -0.455
local terms energy: -128.131051
where:
bonds (distance) C4'-P energy: -24.487
bonds (distance) P-C4' energy: -27.533
flat angles C4'-P-C4' energy: -25.284
flat angles P-C4'-P energy: -18.087
tors. eta vs tors. theta energy: -32.740
Dist. restrs. and SS energy: 5.395 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 6
Temperature: 1.150000
Total energy: -373.944283 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -373.944283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -378.207000 (E_RNA)
where:
Base-Base interactions energy: -269.925
where: short stacking energy: -94.818
Base-Backbone interact. energy: 1.373
local terms energy: -109.655404
where:
bonds (distance) C4'-P energy: -26.174
bonds (distance) P-C4' energy: -24.564
flat angles C4'-P-C4' energy: -21.212
flat angles P-C4'-P energy: -15.163
tors. eta vs tors. theta energy: -22.542
Dist. restrs. and SS energy: 4.263 (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: 10
=====================================
Write number: 6
Temperature: 1.200000
Total energy: -394.922513 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -394.922513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -404.928734 (E_RNA)
where:
Base-Base interactions energy: -280.268
where: short stacking energy: -107.267
Base-Backbone interact. energy: -0.100
local terms energy: -125.734926
where:
bonds (distance) C4'-P energy: -27.841
bonds (distance) P-C4' energy: -28.517
flat angles C4'-P-C4' energy: -21.283
flat angles P-C4'-P energy: -17.125
tors. eta vs tors. theta energy: -30.967
Dist. restrs. and SS energy: 10.006 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.174 (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: 8
=====================================
Write number: 6
Temperature: 1.300000
Total energy: -318.034344 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -318.034344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -330.457111 (E_RNA)
where:
Base-Base interactions energy: -236.291
where: short stacking energy: -95.803
Base-Backbone interact. energy: 2.596
local terms energy: -99.034567
where:
bonds (distance) C4'-P energy: -12.596
bonds (distance) P-C4' energy: -23.011
flat angles C4'-P-C4' energy: -22.749
flat angles P-C4'-P energy: -16.520
tors. eta vs tors. theta energy: -24.159
Dist. restrs. and SS energy: 12.423 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.272 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 6
Temperature: 1.350000
Total energy: -409.552530 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -409.552530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -417.687067 (E_RNA)
where:
Base-Base interactions energy: -305.990
where: short stacking energy: -113.373
Base-Backbone interact. energy: -0.322
local terms energy: -112.642077
where:
bonds (distance) C4'-P energy: -20.181
bonds (distance) P-C4' energy: -20.228
flat angles C4'-P-C4' energy: -27.022
flat angles P-C4'-P energy: -17.802
tors. eta vs tors. theta energy: -27.410
Dist. restrs. and SS energy: 8.135 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.268 (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: 3
=====================================
Write number: 7
Temperature: 0.950000
Total energy: -417.907199 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -417.907199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -421.996824 (E_RNA)
where:
Base-Base interactions energy: -308.498
where: short stacking energy: -104.762
Base-Backbone interact. energy: -0.710
local terms energy: -112.788197
where:
bonds (distance) C4'-P energy: -23.351
bonds (distance) P-C4' energy: -29.276
flat angles C4'-P-C4' energy: -27.022
flat angles P-C4'-P energy: -12.806
tors. eta vs tors. theta energy: -20.334
Dist. restrs. and SS energy: 4.090 (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: 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: 9
=====================================
Write number: 7
Temperature: 1.050000
Total energy: -449.618476 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -449.618476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -453.504465 (E_RNA)
where:
Base-Base interactions energy: -332.814
where: short stacking energy: -123.158
Base-Backbone interact. energy: -0.393
local terms energy: -120.297393
where:
bonds (distance) C4'-P energy: -29.241
bonds (distance) P-C4' energy: -25.963
flat angles C4'-P-C4' energy: -23.465
flat angles P-C4'-P energy: -9.234
tors. eta vs tors. theta energy: -32.394
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: 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: 10
=====================================
Write number: 7
Temperature: 1.150000
Total energy: -429.919664 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -429.919664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -433.548638 (E_RNA)
where:
Base-Base interactions energy: -299.468
where: short stacking energy: -115.702
Base-Backbone interact. energy: -0.096
local terms energy: -133.984520
where:
bonds (distance) C4'-P energy: -29.473
bonds (distance) P-C4' energy: -31.014
flat angles C4'-P-C4' energy: -27.005
flat angles P-C4'-P energy: -15.197
tors. eta vs tors. theta energy: -31.295
Dist. restrs. and SS energy: 3.629 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 7
Temperature: 1.200000
Total energy: -383.999230 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -383.999230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -385.500275 (E_RNA)
where:
Base-Base interactions energy: -294.657
where: short stacking energy: -94.879
Base-Backbone interact. energy: 4.528
local terms energy: -95.371325
where:
bonds (distance) C4'-P energy: -24.967
bonds (distance) P-C4' energy: -21.471
flat angles C4'-P-C4' energy: -10.229
flat angles P-C4'-P energy: -15.870
tors. eta vs tors. theta energy: -22.834
Dist. restrs. and SS energy: 1.501 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 7
Temperature: 1.250000
Total energy: -376.314310 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -376.314310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -388.082089 (E_RNA)
where:
Base-Base interactions energy: -273.673
where: short stacking energy: -100.817
Base-Backbone interact. energy: 1.379
local terms energy: -115.788312
where:
bonds (distance) C4'-P energy: -21.127
bonds (distance) P-C4' energy: -25.642
flat angles C4'-P-C4' energy: -24.056
flat angles P-C4'-P energy: -17.088
tors. eta vs tors. theta energy: -27.877
Dist. restrs. and SS energy: 11.768 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 7
Temperature: 1.300000
Total energy: -322.121421 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -322.121421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -332.990752 (E_RNA)
where:
Base-Base interactions energy: -217.733
where: short stacking energy: -81.020
Base-Backbone interact. energy: -0.864
local terms energy: -114.393131
where:
bonds (distance) C4'-P energy: -28.926
bonds (distance) P-C4' energy: -17.860
flat angles C4'-P-C4' energy: -27.248
flat angles P-C4'-P energy: -16.391
tors. eta vs tors. theta energy: -23.968
Dist. restrs. and SS energy: 10.869 (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: 7
=====================================
Write number: 7
Temperature: 1.350000
Total energy: -396.746162 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -396.746162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -409.058453 (E_RNA)
where:
Base-Base interactions energy: -289.165
where: short stacking energy: -108.004
Base-Backbone interact. energy: 0.268
local terms energy: -121.201128
where:
bonds (distance) C4'-P energy: -25.721
bonds (distance) P-C4' energy: -23.277
flat angles C4'-P-C4' energy: -22.067
flat angles P-C4'-P energy: -20.791
tors. eta vs tors. theta energy: -29.345
Dist. restrs. and SS energy: 12.312 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.040 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 8
Temperature: 0.900000
Total energy: -449.345113 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -449.345113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -451.328384 (E_RNA)
where:
Base-Base interactions energy: -331.588
where: short stacking energy: -111.387
Base-Backbone interact. energy: -0.272
local terms energy: -119.468570
where:
bonds (distance) C4'-P energy: -27.324
bonds (distance) P-C4' energy: -29.987
flat angles C4'-P-C4' energy: -23.199
flat angles P-C4'-P energy: -12.833
tors. eta vs tors. theta energy: -26.125
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: 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: 9
=====================================
Write number: 8
Temperature: 1.000000
Total energy: -450.037374 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -450.037374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -455.405583 (E_RNA)
where:
Base-Base interactions energy: -316.778
where: short stacking energy: -125.905
Base-Backbone interact. energy: -0.428
local terms energy: -138.199555
where:
bonds (distance) C4'-P energy: -28.842
bonds (distance) P-C4' energy: -26.005
flat angles C4'-P-C4' energy: -29.497
flat angles P-C4'-P energy: -21.987
tors. eta vs tors. theta energy: -31.868
Dist. restrs. and SS energy: 5.368 (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: 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: 10
=====================================
Write number: 8
Temperature: 1.100000
Total energy: -440.096970 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -440.096970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -443.498966 (E_RNA)
where:
Base-Base interactions energy: -308.522
where: short stacking energy: -117.504
Base-Backbone interact. energy: 1.169
local terms energy: -136.146778
where:
bonds (distance) C4'-P energy: -29.653
bonds (distance) P-C4' energy: -26.045
flat angles C4'-P-C4' energy: -23.927
flat angles P-C4'-P energy: -19.345
tors. eta vs tors. theta energy: -37.176
Dist. restrs. and SS energy: 3.402 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 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: 6
=====================================
Write number: 8
Temperature: 1.200000
Total energy: -407.142487 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -407.142487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -413.933516 (E_RNA)
where:
Base-Base interactions energy: -285.140
where: short stacking energy: -103.972
Base-Backbone interact. energy: -1.391
local terms energy: -127.402369
where:
bonds (distance) C4'-P energy: -26.524
bonds (distance) P-C4' energy: -25.243
flat angles C4'-P-C4' energy: -26.654
flat angles P-C4'-P energy: -19.555
tors. eta vs tors. theta energy: -29.426
Dist. restrs. and SS energy: 6.791 (S_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: 8
Temperature: 1.250000
Total energy: -397.316578 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -397.316578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -400.763406 (E_RNA)
where:
Base-Base interactions energy: -284.085
where: short stacking energy: -100.301
Base-Backbone interact. energy: -0.155
local terms energy: -116.523705
where:
bonds (distance) C4'-P energy: -26.420
bonds (distance) P-C4' energy: -30.221
flat angles C4'-P-C4' energy: -23.215
flat angles P-C4'-P energy: -10.905
tors. eta vs tors. theta energy: -25.763
Dist. restrs. and SS energy: 3.447 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 8
Temperature: 1.300000
Total energy: -407.020790 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -407.020790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -408.790829 (E_RNA)
where:
Base-Base interactions energy: -294.925
where: short stacking energy: -107.696
Base-Backbone interact. energy: -0.057
local terms energy: -113.833733
where:
bonds (distance) C4'-P energy: -21.578
bonds (distance) P-C4' energy: -30.356
flat angles C4'-P-C4' energy: -20.231
flat angles P-C4'-P energy: -12.733
tors. eta vs tors. theta energy: -28.936
Dist. restrs. and SS energy: 1.770 (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: 8
Temperature: 1.350000
Total energy: -325.112943 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -325.112943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -332.811164 (E_RNA)
where:
Base-Base interactions energy: -231.525
where: short stacking energy: -84.102
Base-Backbone interact. energy: -0.687
local terms energy: -100.598341
where:
bonds (distance) C4'-P energy: -13.989
bonds (distance) P-C4' energy: -28.343
flat angles C4'-P-C4' energy: -21.687
flat angles P-C4'-P energy: -11.537
tors. eta vs tors. theta energy: -25.042
Dist. restrs. and SS energy: 7.698 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 9
Temperature: 0.900000
Total energy: -463.374055 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -463.374055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -465.388831 (E_RNA)
where:
Base-Base interactions energy: -335.142
where: short stacking energy: -118.112
Base-Backbone interact. energy: -0.118
local terms energy: -130.128030
where:
bonds (distance) C4'-P energy: -32.321
bonds (distance) P-C4' energy: -26.004
flat angles C4'-P-C4' energy: -23.727
flat angles P-C4'-P energy: -18.338
tors. eta vs tors. theta energy: -29.738
Dist. restrs. and SS energy: 2.015 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 9
Temperature: 0.950000
Total energy: -461.781109 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -461.781109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -468.519120 (E_RNA)
where:
Base-Base interactions energy: -325.374
where: short stacking energy: -125.393
Base-Backbone interact. energy: 1.319
local terms energy: -144.463405
where:
bonds (distance) C4'-P energy: -30.122
bonds (distance) P-C4' energy: -29.832
flat angles C4'-P-C4' energy: -29.106
flat angles P-C4'-P energy: -23.694
tors. eta vs tors. theta energy: -31.709
Dist. restrs. and SS energy: 6.738 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 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: 10
=====================================
Write number: 9
Temperature: 1.050000
Total energy: -453.575731 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -453.575731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -454.910248 (E_RNA)
where:
Base-Base interactions energy: -318.988
where: short stacking energy: -116.993
Base-Backbone interact. energy: -0.231
local terms energy: -135.691109
where:
bonds (distance) C4'-P energy: -27.597
bonds (distance) P-C4' energy: -29.461
flat angles C4'-P-C4' energy: -28.672
flat angles P-C4'-P energy: -19.821
tors. eta vs tors. theta energy: -30.140
Dist. restrs. and SS energy: 1.335 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 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: 6
=====================================
Write number: 9
Temperature: 1.150000
Total energy: -418.578826 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -418.578826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -423.330471 (E_RNA)
where:
Base-Base interactions energy: -300.056
where: short stacking energy: -108.216
Base-Backbone interact. energy: -2.048
local terms energy: -121.226578
where:
bonds (distance) C4'-P energy: -23.290
bonds (distance) P-C4' energy: -25.163
flat angles C4'-P-C4' energy: -21.964
flat angles P-C4'-P energy: -18.544
tors. eta vs tors. theta energy: -32.265
Dist. restrs. and SS energy: 4.752 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 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: 7
=====================================
Write number: 9
Temperature: 1.250000
Total energy: -444.551043 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -444.551043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -446.282656 (E_RNA)
where:
Base-Base interactions energy: -316.673
where: short stacking energy: -108.598
Base-Backbone interact. energy: -0.006
local terms energy: -129.603866
where:
bonds (distance) C4'-P energy: -28.409
bonds (distance) P-C4' energy: -26.945
flat angles C4'-P-C4' energy: -26.163
flat angles P-C4'-P energy: -17.916
tors. eta vs tors. theta energy: -30.171
Dist. restrs. and SS energy: 1.732 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 9
Temperature: 1.300000
Total energy: -394.131070 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -394.131070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -397.542512 (E_RNA)
where:
Base-Base interactions energy: -292.277
where: short stacking energy: -112.549
Base-Backbone interact. energy: 4.723
local terms energy: -109.988625
where:
bonds (distance) C4'-P energy: -24.409
bonds (distance) P-C4' energy: -26.598
flat angles C4'-P-C4' energy: -24.418
flat angles P-C4'-P energy: -11.669
tors. eta vs tors. theta energy: -22.894
Dist. restrs. and SS energy: 3.411 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 9
Temperature: 1.350000
Total energy: -344.277368 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -344.277368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -348.658129 (E_RNA)
where:
Base-Base interactions energy: -248.450
where: short stacking energy: -85.467
Base-Backbone interact. energy: -0.323
local terms energy: -99.885822
where:
bonds (distance) C4'-P energy: -14.006
bonds (distance) P-C4' energy: -24.976
flat angles C4'-P-C4' energy: -20.528
flat angles P-C4'-P energy: -17.889
tors. eta vs tors. theta energy: -22.486
Dist. restrs. and SS energy: 4.381 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 10
Temperature: 0.900000
Total energy: -495.491058 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -495.491058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.365396 (E_RNA)
where:
Base-Base interactions energy: -350.674
where: short stacking energy: -129.299
Base-Backbone interact. energy: -0.312
local terms energy: -148.379827
where:
bonds (distance) C4'-P energy: -26.933
bonds (distance) P-C4' energy: -31.983
flat angles C4'-P-C4' energy: -29.734
flat angles P-C4'-P energy: -22.644
tors. eta vs tors. theta energy: -37.086
Dist. restrs. and SS energy: 3.874 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 10
Temperature: 0.950000
Total energy: -443.451257 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -443.451257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -445.970889 (E_RNA)
where:
Base-Base interactions energy: -314.592
where: short stacking energy: -112.390
Base-Backbone interact. energy: -0.142
local terms energy: -131.236437
where:
bonds (distance) C4'-P energy: -29.469
bonds (distance) P-C4' energy: -33.757
flat angles C4'-P-C4' energy: -24.565
flat angles P-C4'-P energy: -18.185
tors. eta vs tors. theta energy: -25.261
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: 3, replica: 10
=====================================
Write number: 10
Temperature: 1.000000
Total energy: -509.068554 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.068554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.051563 (E_RNA)
where:
Base-Base interactions energy: -363.828
where: short stacking energy: -134.871
Base-Backbone interact. energy: -0.046
local terms energy: -146.177031
where:
bonds (distance) C4'-P energy: -24.951
bonds (distance) P-C4' energy: -31.146
flat angles C4'-P-C4' energy: -29.403
flat angles P-C4'-P energy: -20.653
tors. eta vs tors. theta energy: -40.025
Dist. restrs. and SS energy: 0.983 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 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: 6
=====================================
Write number: 10
Temperature: 1.100000
Total energy: -469.304857 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -469.304857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -477.849654 (E_RNA)
where:
Base-Base interactions energy: -340.488
where: short stacking energy: -133.336
Base-Backbone interact. energy: -0.639
local terms energy: -136.722432
where:
bonds (distance) C4'-P energy: -24.903
bonds (distance) P-C4' energy: -31.598
flat angles C4'-P-C4' energy: -27.040
flat angles P-C4'-P energy: -19.776
tors. eta vs tors. theta energy: -33.404
Dist. restrs. and SS energy: 8.545 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 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: 7
=====================================
Write number: 10
Temperature: 1.200000
Total energy: -415.720915 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -415.720915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -426.230224 (E_RNA)
where:
Base-Base interactions energy: -310.178
where: short stacking energy: -115.636
Base-Backbone interact. energy: -0.598
local terms energy: -115.453793
where:
bonds (distance) C4'-P energy: -23.839
bonds (distance) P-C4' energy: -27.065
flat angles C4'-P-C4' energy: -19.373
flat angles P-C4'-P energy: -8.807
tors. eta vs tors. theta energy: -36.370
Dist. restrs. and SS energy: 10.509 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 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: 8
=====================================
Write number: 10
Temperature: 1.300000
Total energy: -401.513622 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -401.513622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -405.432549 (E_RNA)
where:
Base-Base interactions energy: -301.473
where: short stacking energy: -111.671
Base-Backbone interact. energy: 3.051
local terms energy: -107.011162
where:
bonds (distance) C4'-P energy: -21.226
bonds (distance) P-C4' energy: -21.559
flat angles C4'-P-C4' energy: -22.743
flat angles P-C4'-P energy: -14.237
tors. eta vs tors. theta energy: -27.246
Dist. restrs. and SS energy: 3.919 (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: 5
=====================================
Write number: 10
Temperature: 1.350000
Total energy: -359.571916 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -359.571916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -365.039188 (E_RNA)
where:
Base-Base interactions energy: -257.986
where: short stacking energy: -90.194
Base-Backbone interact. energy: 0.725
local terms energy: -107.778171
where:
bonds (distance) C4'-P energy: -25.440
bonds (distance) P-C4' energy: -26.692
flat angles C4'-P-C4' energy: -24.099
flat angles P-C4'-P energy: -11.203
tors. eta vs tors. theta energy: -20.345
Dist. restrs. and SS energy: 5.467 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 11
Temperature: 0.900000
Total energy: -486.479170 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -486.479170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -490.076199 (E_RNA)
where:
Base-Base interactions energy: -349.483
where: short stacking energy: -127.856
Base-Backbone interact. energy: -1.146
local terms energy: -139.446898
where:
bonds (distance) C4'-P energy: -18.911
bonds (distance) P-C4' energy: -30.949
flat angles C4'-P-C4' energy: -29.620
flat angles P-C4'-P energy: -24.654
tors. eta vs tors. theta energy: -35.313
Dist. restrs. and SS energy: 3.597 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 11
Temperature: 0.950000
Total energy: -509.396477 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.396477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.767472 (E_RNA)
where:
Base-Base interactions energy: -368.009
where: short stacking energy: -137.953
Base-Backbone interact. energy: -0.182
local terms energy: -141.576218
where:
bonds (distance) C4'-P energy: -27.615
bonds (distance) P-C4' energy: -32.548
flat angles C4'-P-C4' energy: -21.702
flat angles P-C4'-P energy: -24.936
tors. eta vs tors. theta energy: -34.775
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: 3
=====================================
Write number: 11
Temperature: 1.000000
Total energy: -437.083583 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -437.083583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -440.997038 (E_RNA)
where:
Base-Base interactions energy: -330.981
where: short stacking energy: -114.772
Base-Backbone interact. energy: -0.238
local terms energy: -109.777656
where:
bonds (distance) C4'-P energy: -19.030
bonds (distance) P-C4' energy: -21.496
flat angles C4'-P-C4' energy: -27.632
flat angles P-C4'-P energy: -15.638
tors. eta vs tors. theta energy: -25.982
Dist. restrs. and SS energy: 3.913 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 11
Temperature: 1.050000
Total energy: -485.954889 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -485.954889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -488.557579 (E_RNA)
where:
Base-Base interactions energy: -356.283
where: short stacking energy: -143.706
Base-Backbone interact. energy: -0.857
local terms energy: -131.418460
where:
bonds (distance) C4'-P energy: -16.832
bonds (distance) P-C4' energy: -27.223
flat angles C4'-P-C4' energy: -28.651
flat angles P-C4'-P energy: -21.715
tors. eta vs tors. theta energy: -36.997
Dist. restrs. and SS energy: 2.603 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 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: 7
=====================================
Write number: 11
Temperature: 1.150000
Total energy: -457.924584 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -457.924584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -464.698249 (E_RNA)
where:
Base-Base interactions energy: -323.052
where: short stacking energy: -123.556
Base-Backbone interact. energy: 0.308
local terms energy: -141.954756
where:
bonds (distance) C4'-P energy: -27.041
bonds (distance) P-C4' energy: -30.172
flat angles C4'-P-C4' energy: -30.996
flat angles P-C4'-P energy: -18.282
tors. eta vs tors. theta energy: -35.464
Dist. restrs. and SS energy: 6.774 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 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: 8
=====================================
Write number: 11
Temperature: 1.250000
Total energy: -403.162275 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -403.162275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -406.696618 (E_RNA)
where:
Base-Base interactions energy: -299.408
where: short stacking energy: -105.510
Base-Backbone interact. energy: -0.146
local terms energy: -107.142144
where:
bonds (distance) C4'-P energy: -22.531
bonds (distance) P-C4' energy: -23.140
flat angles C4'-P-C4' energy: -18.634
flat angles P-C4'-P energy: -9.714
tors. eta vs tors. theta energy: -33.123
Dist. restrs. and SS energy: 3.534 (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: 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: 5
=====================================
Write number: 11
Temperature: 1.350000
Total energy: -343.611100 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -343.611100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -350.345592 (E_RNA)
where:
Base-Base interactions energy: -250.292
where: short stacking energy: -94.620
Base-Backbone interact. energy: -0.669
local terms energy: -99.384363
where:
bonds (distance) C4'-P energy: -20.937
bonds (distance) P-C4' energy: -23.014
flat angles C4'-P-C4' energy: -16.261
flat angles P-C4'-P energy: -16.018
tors. eta vs tors. theta energy: -23.155
Dist. restrs. and SS energy: 6.734 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 12
Temperature: 0.900000
Total energy: -524.656856 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.656856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.258095 (E_RNA)
where:
Base-Base interactions energy: -381.471
where: short stacking energy: -142.476
Base-Backbone interact. energy: 2.196
local terms energy: -145.983795
where:
bonds (distance) C4'-P energy: -28.689
bonds (distance) P-C4' energy: -30.686
flat angles C4'-P-C4' energy: -29.446
flat angles P-C4'-P energy: -17.004
tors. eta vs tors. theta energy: -40.159
Dist. restrs. and SS energy: 0.601 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 12
Temperature: 0.950000
Total energy: -485.197891 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -485.197891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -489.559486 (E_RNA)
where:
Base-Base interactions energy: -347.968
where: short stacking energy: -125.594
Base-Backbone interact. energy: -0.896
local terms energy: -140.695519
where:
bonds (distance) C4'-P energy: -25.684
bonds (distance) P-C4' energy: -30.583
flat angles C4'-P-C4' energy: -30.777
flat angles P-C4'-P energy: -19.893
tors. eta vs tors. theta energy: -33.758
Dist. restrs. and SS energy: 4.362 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 12
Temperature: 1.000000
Total energy: -492.044231 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -492.044231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -496.542421 (E_RNA)
where:
Base-Base interactions energy: -350.467
where: short stacking energy: -137.262
Base-Backbone interact. energy: -0.377
local terms energy: -145.698399
where:
bonds (distance) C4'-P energy: -26.685
bonds (distance) P-C4' energy: -27.823
flat angles C4'-P-C4' energy: -27.681
flat angles P-C4'-P energy: -25.395
tors. eta vs tors. theta energy: -38.113
Dist. restrs. and SS energy: 4.498 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 12
Temperature: 1.050000
Total energy: -420.773728 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -420.773728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -421.719503 (E_RNA)
where:
Base-Base interactions energy: -310.192
where: short stacking energy: -98.503
Base-Backbone interact. energy: -0.122
local terms energy: -111.405754
where:
bonds (distance) C4'-P energy: -24.016
bonds (distance) P-C4' energy: -18.232
flat angles C4'-P-C4' energy: -26.811
flat angles P-C4'-P energy: -16.731
tors. eta vs tors. theta energy: -25.616
Dist. restrs. and SS energy: 0.946 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 12
Temperature: 1.100000
Total energy: -449.739289 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -449.739289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -453.239068 (E_RNA)
where:
Base-Base interactions energy: -317.118
where: short stacking energy: -125.301
Base-Backbone interact. energy: -0.817
local terms energy: -135.304294
where:
bonds (distance) C4'-P energy: -27.675
bonds (distance) P-C4' energy: -30.502
flat angles C4'-P-C4' energy: -25.687
flat angles P-C4'-P energy: -17.019
tors. eta vs tors. theta energy: -34.422
Dist. restrs. and SS energy: 3.500 (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: 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: 1
=====================================
Write number: 12
Temperature: 1.200000
Total energy: -465.180132 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -465.180132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -465.372188 (E_RNA)
where:
Base-Base interactions energy: -347.692
where: short stacking energy: -125.632
Base-Backbone interact. energy: -0.200
local terms energy: -117.479932
where:
bonds (distance) C4'-P energy: -23.362
bonds (distance) P-C4' energy: -12.419
flat angles C4'-P-C4' energy: -23.055
flat angles P-C4'-P energy: -23.760
tors. eta vs tors. theta energy: -34.884
Dist. restrs. and SS energy: 0.192 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 12
Temperature: 1.250000
Total energy: -395.566412 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -395.566412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -399.974769 (E_RNA)
where:
Base-Base interactions energy: -281.209
where: short stacking energy: -106.928
Base-Backbone interact. energy: -0.163
local terms energy: -118.602471
where:
bonds (distance) C4'-P energy: -24.078
bonds (distance) P-C4' energy: -28.735
flat angles C4'-P-C4' energy: -25.016
flat angles P-C4'-P energy: -13.529
tors. eta vs tors. theta energy: -27.244
Dist. restrs. and SS energy: 4.408 (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: 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: 5
=====================================
Write number: 12
Temperature: 1.350000
Total energy: -366.838494 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -366.838494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -371.045412 (E_RNA)
where:
Base-Base interactions energy: -271.376
where: short stacking energy: -101.893
Base-Backbone interact. energy: 0.364
local terms energy: -100.033841
where:
bonds (distance) C4'-P energy: -21.268
bonds (distance) P-C4' energy: -24.359
flat angles C4'-P-C4' energy: -20.817
flat angles P-C4'-P energy: -11.483
tors. eta vs tors. theta energy: -22.107
Dist. restrs. and SS energy: 4.207 (S_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: 13
Temperature: 0.900000
Total energy: -519.572760 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.572760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.623400 (E_RNA)
where:
Base-Base interactions energy: -381.237
where: short stacking energy: -147.928
Base-Backbone interact. energy: 0.230
local terms energy: -139.616001
where:
bonds (distance) C4'-P energy: -27.824
bonds (distance) P-C4' energy: -24.933
flat angles C4'-P-C4' energy: -29.860
flat angles P-C4'-P energy: -18.794
tors. eta vs tors. theta energy: -38.205
Dist. restrs. and SS energy: 1.051 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 13
Temperature: 0.950000
Total energy: -518.104570 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.104570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.450914 (E_RNA)
where:
Base-Base interactions energy: -371.340
where: short stacking energy: -146.603
Base-Backbone interact. energy: -0.575
local terms energy: -149.536321
where:
bonds (distance) C4'-P energy: -30.326
bonds (distance) P-C4' energy: -25.045
flat angles C4'-P-C4' energy: -27.848
flat angles P-C4'-P energy: -20.727
tors. eta vs tors. theta energy: -45.590
Dist. restrs. and SS energy: 3.346 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 13
Temperature: 1.000000
Total energy: -470.466404 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -470.466404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -472.375138 (E_RNA)
where:
Base-Base interactions energy: -333.109
where: short stacking energy: -122.224
Base-Backbone interact. energy: -0.447
local terms energy: -138.819167
where:
bonds (distance) C4'-P energy: -23.986
bonds (distance) P-C4' energy: -29.958
flat angles C4'-P-C4' energy: -26.172
flat angles P-C4'-P energy: -21.777
tors. eta vs tors. theta energy: -36.926
Dist. restrs. and SS energy: 1.909 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 13
Temperature: 1.050000
Total energy: -446.220933 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -446.220933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -452.783102 (E_RNA)
where:
Base-Base interactions energy: -312.165
where: short stacking energy: -123.671
Base-Backbone interact. energy: -0.341
local terms energy: -140.277110
where:
bonds (distance) C4'-P energy: -30.541
bonds (distance) P-C4' energy: -26.962
flat angles C4'-P-C4' energy: -25.012
flat angles P-C4'-P energy: -19.946
tors. eta vs tors. theta energy: -37.816
Dist. restrs. and SS energy: 6.562 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 13
Temperature: 1.100000
Total energy: -401.923109 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -401.923109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -410.936194 (E_RNA)
where:
Base-Base interactions energy: -289.035
where: short stacking energy: -106.851
Base-Backbone interact. energy: -0.190
local terms energy: -121.710771
where:
bonds (distance) C4'-P energy: -27.701
bonds (distance) P-C4' energy: -29.778
flat angles C4'-P-C4' energy: -20.447
flat angles P-C4'-P energy: -18.788
tors. eta vs tors. theta energy: -24.997
Dist. restrs. and SS energy: 9.013 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 13
Temperature: 1.150000
Total energy: -477.282405 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -477.282405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -477.707100 (E_RNA)
where:
Base-Base interactions energy: -343.917
where: short stacking energy: -124.344
Base-Backbone interact. energy: -0.308
local terms energy: -133.482067
where:
bonds (distance) C4'-P energy: -23.646
bonds (distance) P-C4' energy: -26.763
flat angles C4'-P-C4' energy: -29.455
flat angles P-C4'-P energy: -17.950
tors. eta vs tors. theta energy: -35.668
Dist. restrs. and SS energy: 0.425 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 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: 8
=====================================
Write number: 13
Temperature: 1.250000
Total energy: -440.502412 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -440.502412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -443.891887 (E_RNA)
where:
Base-Base interactions energy: -315.586
where: short stacking energy: -111.939
Base-Backbone interact. energy: 1.068
local terms energy: -129.373742
where:
bonds (distance) C4'-P energy: -21.047
bonds (distance) P-C4' energy: -31.714
flat angles C4'-P-C4' energy: -31.134
flat angles P-C4'-P energy: -17.424
tors. eta vs tors. theta energy: -28.055
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: 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: 5
=====================================
Write number: 13
Temperature: 1.350000
Total energy: -371.854240 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -371.854240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -378.399808 (E_RNA)
where:
Base-Base interactions energy: -259.195
where: short stacking energy: -96.147
Base-Backbone interact. energy: -0.088
local terms energy: -119.116312
where:
bonds (distance) C4'-P energy: -25.591
bonds (distance) P-C4' energy: -27.710
flat angles C4'-P-C4' energy: -25.890
flat angles P-C4'-P energy: -14.305
tors. eta vs tors. theta energy: -25.620
Dist. restrs. and SS energy: 6.546 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 14
Temperature: 0.900000
Total energy: -522.975152 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.975152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.708739 (E_RNA)
where:
Base-Base interactions energy: -381.829
where: short stacking energy: -146.402
Base-Backbone interact. energy: -0.563
local terms energy: -143.316623
where:
bonds (distance) C4'-P energy: -24.529
bonds (distance) P-C4' energy: -30.754
flat angles C4'-P-C4' energy: -23.622
flat angles P-C4'-P energy: -22.553
tors. eta vs tors. theta energy: -41.858
Dist. restrs. and SS energy: 2.734 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 14
Temperature: 0.950000
Total energy: -512.678982 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.678982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.989930 (E_RNA)
where:
Base-Base interactions energy: -378.333
where: short stacking energy: -146.354
Base-Backbone interact. energy: -0.109
local terms energy: -135.547507
where:
bonds (distance) C4'-P energy: -26.554
bonds (distance) P-C4' energy: -26.326
flat angles C4'-P-C4' energy: -28.539
flat angles P-C4'-P energy: -12.364
tors. eta vs tors. theta energy: -41.764
Dist. restrs. and SS energy: 1.311 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 14
Temperature: 1.000000
Total energy: -465.384612 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -465.384612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -466.658564 (E_RNA)
where:
Base-Base interactions energy: -338.212
where: short stacking energy: -118.142
Base-Backbone interact. energy: -0.207
local terms energy: -128.239308
where:
bonds (distance) C4'-P energy: -26.716
bonds (distance) P-C4' energy: -24.376
flat angles C4'-P-C4' energy: -26.690
flat angles P-C4'-P energy: -15.424
tors. eta vs tors. theta energy: -35.034
Dist. restrs. and SS energy: 1.274 (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: 7
=====================================
Write number: 14
Temperature: 1.050000
Total energy: -449.047936 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -449.047936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -453.736578 (E_RNA)
where:
Base-Base interactions energy: -314.982
where: short stacking energy: -128.771
Base-Backbone interact. energy: 0.124
local terms energy: -138.879118
where:
bonds (distance) C4'-P energy: -21.105
bonds (distance) P-C4' energy: -27.810
flat angles C4'-P-C4' energy: -31.211
flat angles P-C4'-P energy: -22.565
tors. eta vs tors. theta energy: -36.188
Dist. restrs. and SS energy: 4.689 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 14
Temperature: 1.100000
Total energy: -507.426168 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.426168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.729969 (E_RNA)
where:
Base-Base interactions energy: -367.394
where: short stacking energy: -145.305
Base-Backbone interact. energy: -0.269
local terms energy: -140.067281
where:
bonds (distance) C4'-P energy: -24.731
bonds (distance) P-C4' energy: -30.851
flat angles C4'-P-C4' energy: -21.143
flat angles P-C4'-P energy: -24.127
tors. eta vs tors. theta energy: -39.215
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: 3
=====================================
Write number: 14
Temperature: 1.150000
Total energy: -424.832679 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -424.832679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -431.488257 (E_RNA)
where:
Base-Base interactions energy: -301.377
where: short stacking energy: -105.105
Base-Backbone interact. energy: -0.207
local terms energy: -129.904498
where:
bonds (distance) C4'-P energy: -29.125
bonds (distance) P-C4' energy: -28.957
flat angles C4'-P-C4' energy: -25.790
flat angles P-C4'-P energy: -16.735
tors. eta vs tors. theta energy: -29.297
Dist. restrs. and SS energy: 6.656 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 14
Temperature: 1.200000
Total energy: -441.322804 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -441.322804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -444.238402 (E_RNA)
where:
Base-Base interactions energy: -310.576
where: short stacking energy: -125.632
Base-Backbone interact. energy: 0.206
local terms energy: -133.868334
where:
bonds (distance) C4'-P energy: -24.259
bonds (distance) P-C4' energy: -26.038
flat angles C4'-P-C4' energy: -28.117
flat angles P-C4'-P energy: -19.179
tors. eta vs tors. theta energy: -36.275
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: 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: 5
=====================================
Write number: 14
Temperature: 1.350000
Total energy: -388.002971 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -388.002971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -393.402129 (E_RNA)
where:
Base-Base interactions energy: -296.970
where: short stacking energy: -114.345
Base-Backbone interact. energy: 2.531
local terms energy: -98.963057
where:
bonds (distance) C4'-P energy: -10.117
bonds (distance) P-C4' energy: -19.660
flat angles C4'-P-C4' energy: -22.075
flat angles P-C4'-P energy: -17.740
tors. eta vs tors. theta energy: -29.371
Dist. restrs. and SS energy: 5.399 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 15
Temperature: 0.900000
Total energy: -527.325942 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.325942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.301812 (E_RNA)
where:
Base-Base interactions energy: -374.161
where: short stacking energy: -148.022
Base-Backbone interact. energy: -0.356
local terms energy: -155.784981
where:
bonds (distance) C4'-P energy: -32.416
bonds (distance) P-C4' energy: -23.666
flat angles C4'-P-C4' energy: -32.563
flat angles P-C4'-P energy: -22.449
tors. eta vs tors. theta energy: -44.692
Dist. restrs. and SS energy: 2.976 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 15
Temperature: 0.950000
Total energy: -501.341626 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.341626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.046731 (E_RNA)
where:
Base-Base interactions energy: -362.531
where: short stacking energy: -133.998
Base-Backbone interact. energy: 2.040
local terms energy: -141.555720
where:
bonds (distance) C4'-P energy: -26.255
bonds (distance) P-C4' energy: -32.336
flat angles C4'-P-C4' energy: -27.683
flat angles P-C4'-P energy: -20.250
tors. eta vs tors. theta energy: -35.031
Dist. restrs. and SS energy: 0.705 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 15
Temperature: 1.000000
Total energy: -478.610037 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -478.610037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -480.076049 (E_RNA)
where:
Base-Base interactions energy: -334.786
where: short stacking energy: -120.085
Base-Backbone interact. energy: -0.250
local terms energy: -145.040492
where:
bonds (distance) C4'-P energy: -28.434
bonds (distance) P-C4' energy: -26.822
flat angles C4'-P-C4' energy: -34.766
flat angles P-C4'-P energy: -16.790
tors. eta vs tors. theta energy: -38.229
Dist. restrs. and SS energy: 1.466 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 15
Temperature: 1.050000
Total energy: -514.464198 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.464198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.032346 (E_RNA)
where:
Base-Base interactions energy: -365.416
where: short stacking energy: -141.525
Base-Backbone interact. energy: -0.004
local terms energy: -149.612838
where:
bonds (distance) C4'-P energy: -24.765
bonds (distance) P-C4' energy: -30.088
flat angles C4'-P-C4' energy: -29.958
flat angles P-C4'-P energy: -24.461
tors. eta vs tors. theta energy: -40.341
Dist. restrs. and SS energy: 0.568 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 15
Temperature: 1.100000
Total energy: -447.261842 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -447.261842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -448.743105 (E_RNA)
where:
Base-Base interactions energy: -318.548
where: short stacking energy: -121.842
Base-Backbone interact. energy: 1.007
local terms energy: -131.201487
where:
bonds (distance) C4'-P energy: -24.571
bonds (distance) P-C4' energy: -29.819
flat angles C4'-P-C4' energy: -28.479
flat angles P-C4'-P energy: -20.766
tors. eta vs tors. theta energy: -27.567
Dist. restrs. and SS energy: 1.481 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 15
Temperature: 1.150000
Total energy: -439.747219 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -439.747219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -443.629800 (E_RNA)
where:
Base-Base interactions energy: -310.836
where: short stacking energy: -113.953
Base-Backbone interact. energy: -0.163
local terms energy: -132.630590
where:
bonds (distance) C4'-P energy: -24.319
bonds (distance) P-C4' energy: -23.572
flat angles C4'-P-C4' energy: -29.172
flat angles P-C4'-P energy: -21.382
tors. eta vs tors. theta energy: -34.185
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: 7, replica: 3
=====================================
Write number: 15
Temperature: 1.200000
Total energy: -389.907199 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -389.907199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -397.362434 (E_RNA)
where:
Base-Base interactions energy: -285.874
where: short stacking energy: -113.188
Base-Backbone interact. energy: -0.325
local terms energy: -111.163469
where:
bonds (distance) C4'-P energy: -21.840
bonds (distance) P-C4' energy: -34.085
flat angles C4'-P-C4' energy: -21.052
flat angles P-C4'-P energy: -13.442
tors. eta vs tors. theta energy: -20.744
Dist. restrs. and SS energy: 7.455 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 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: 5
=====================================
Write number: 15
Temperature: 1.350000
Total energy: -387.019757 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -387.019757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -391.588186 (E_RNA)
where:
Base-Base interactions energy: -284.321
where: short stacking energy: -104.870
Base-Backbone interact. energy: 3.657
local terms energy: -110.924421
where:
bonds (distance) C4'-P energy: -17.950
bonds (distance) P-C4' energy: -27.105
flat angles C4'-P-C4' energy: -18.531
flat angles P-C4'-P energy: -20.433
tors. eta vs tors. theta energy: -26.904
Dist. restrs. and SS energy: 4.568 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 16
Temperature: 0.900000
Total energy: -515.906528 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.906528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.838378 (E_RNA)
where:
Base-Base interactions energy: -376.633
where: short stacking energy: -145.883
Base-Backbone interact. energy: -0.282
local terms energy: -141.923506
where:
bonds (distance) C4'-P energy: -26.185
bonds (distance) P-C4' energy: -25.267
flat angles C4'-P-C4' energy: -26.465
flat angles P-C4'-P energy: -22.273
tors. eta vs tors. theta energy: -41.733
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: 2, replica: 10
=====================================
Write number: 16
Temperature: 0.950000
Total energy: -505.740451 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.740451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.839809 (E_RNA)
where:
Base-Base interactions energy: -374.259
where: short stacking energy: -142.418
Base-Backbone interact. energy: 0.921
local terms energy: -132.502283
where:
bonds (distance) C4'-P energy: -18.238
bonds (distance) P-C4' energy: -26.563
flat angles C4'-P-C4' energy: -29.374
flat angles P-C4'-P energy: -23.618
tors. eta vs tors. theta energy: -34.709
Dist. restrs. and SS energy: 0.099 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 16
Temperature: 1.000000
Total energy: -521.870617 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.870617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.068166 (E_RNA)
where:
Base-Base interactions energy: -369.842
where: short stacking energy: -138.714
Base-Backbone interact. energy: -0.031
local terms energy: -152.269375
where:
bonds (distance) C4'-P energy: -33.049
bonds (distance) P-C4' energy: -26.334
flat angles C4'-P-C4' energy: -28.591
flat angles P-C4'-P energy: -25.477
tors. eta vs tors. theta energy: -38.818
Dist. restrs. and SS energy: 0.198 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.074 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 16
Temperature: 1.050000
Total energy: -468.177307 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -468.177307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -469.004833 (E_RNA)
where:
Base-Base interactions energy: -334.703
where: short stacking energy: -118.819
Base-Backbone interact. energy: -0.291
local terms energy: -134.010988
where:
bonds (distance) C4'-P energy: -23.387
bonds (distance) P-C4' energy: -26.982
flat angles C4'-P-C4' energy: -20.692
flat angles P-C4'-P energy: -24.661
tors. eta vs tors. theta energy: -38.289
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: 5, replica: 8
=====================================
Write number: 16
Temperature: 1.100000
Total energy: -474.950781 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -474.950781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -476.049615 (E_RNA)
where:
Base-Base interactions energy: -351.687
where: short stacking energy: -136.547
Base-Backbone interact. energy: 1.351
local terms energy: -125.713511
where:
bonds (distance) C4'-P energy: -18.059
bonds (distance) P-C4' energy: -30.697
flat angles C4'-P-C4' energy: -25.250
flat angles P-C4'-P energy: -12.537
tors. eta vs tors. theta energy: -39.171
Dist. restrs. and SS energy: 1.099 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 16
Temperature: 1.150000
Total energy: -435.537797 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -435.537797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -441.137269 (E_RNA)
where:
Base-Base interactions energy: -317.624
where: short stacking energy: -125.792
Base-Backbone interact. energy: -0.707
local terms energy: -123.232249
where:
bonds (distance) C4'-P energy: -21.376
bonds (distance) P-C4' energy: -27.093
flat angles C4'-P-C4' energy: -29.242
flat angles P-C4'-P energy: -15.472
tors. eta vs tors. theta energy: -30.049
Dist. restrs. and SS energy: 5.599 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.425 (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: 3
=====================================
Write number: 16
Temperature: 1.250000
Total energy: -374.468480 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -374.468480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -379.494065 (E_RNA)
where:
Base-Base interactions energy: -271.890
where: short stacking energy: -97.703
Base-Backbone interact. energy: -0.306
local terms energy: -107.297500
where:
bonds (distance) C4'-P energy: -23.142
bonds (distance) P-C4' energy: -22.800
flat angles C4'-P-C4' energy: -24.643
flat angles P-C4'-P energy: -12.711
tors. eta vs tors. theta energy: -24.002
Dist. restrs. and SS energy: 5.026 (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: 5
=====================================
Write number: 16
Temperature: 1.300000
Total energy: -403.679403 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -403.679403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -408.477793 (E_RNA)
where:
Base-Base interactions energy: -294.350
where: short stacking energy: -112.194
Base-Backbone interact. energy: 1.587
local terms energy: -115.714940
where:
bonds (distance) C4'-P energy: -14.179
bonds (distance) P-C4' energy: -30.174
flat angles C4'-P-C4' energy: -26.530
flat angles P-C4'-P energy: -21.717
tors. eta vs tors. theta energy: -23.115
Dist. restrs. and SS energy: 4.798 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 16
Temperature: 1.350000
Total energy: -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: 6
=====================================
Write number: 17
Temperature: 0.900000
Total energy: -517.004000 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.004000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.481480 (E_RNA)
where:
Base-Base interactions energy: -369.957
where: short stacking energy: -141.142
Base-Backbone interact. energy: 0.077
local terms energy: -150.601153
where:
bonds (distance) C4'-P energy: -24.743
bonds (distance) P-C4' energy: -31.607
flat angles C4'-P-C4' energy: -35.909
flat angles P-C4'-P energy: -19.129
tors. eta vs tors. theta energy: -39.212
Dist. restrs. and SS energy: 3.477 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 17
Temperature: 0.950000
Total energy: -528.200383 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.200383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.459452 (E_RNA)
where:
Base-Base interactions energy: -378.519
where: short stacking energy: -144.612
Base-Backbone interact. energy: -0.165
local terms energy: -151.728548
where:
bonds (distance) C4'-P energy: -28.586
bonds (distance) P-C4' energy: -28.043
flat angles C4'-P-C4' energy: -29.205
flat angles P-C4'-P energy: -26.385
tors. eta vs tors. theta energy: -39.511
Dist. restrs. and SS energy: 0.259 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.953 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 17
Temperature: 1.000000
Total energy: -495.757317 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -495.757317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -496.783691 (E_RNA)
where:
Base-Base interactions energy: -359.723
where: short stacking energy: -131.227
Base-Backbone interact. energy: 0.846
local terms energy: -137.906820
where:
bonds (distance) C4'-P energy: -27.844
bonds (distance) P-C4' energy: -25.089
flat angles C4'-P-C4' energy: -28.774
flat angles P-C4'-P energy: -19.358
tors. eta vs tors. theta energy: -36.841
Dist. restrs. and SS energy: 1.026 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 17
Temperature: 1.050000
Total energy: -483.685658 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -483.685658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -485.352324 (E_RNA)
where:
Base-Base interactions energy: -348.102
where: short stacking energy: -134.430
Base-Backbone interact. energy: -0.595
local terms energy: -136.655023
where:
bonds (distance) C4'-P energy: -24.787
bonds (distance) P-C4' energy: -32.236
flat angles C4'-P-C4' energy: -25.648
flat angles P-C4'-P energy: -14.595
tors. eta vs tors. theta energy: -39.389
Dist. restrs. and SS energy: 1.667 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 17
Temperature: 1.100000
Total energy: -472.994418 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -472.994418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -474.107896 (E_RNA)
where:
Base-Base interactions energy: -342.397
where: short stacking energy: -126.002
Base-Backbone interact. energy: 1.968
local terms energy: -133.678371
where:
bonds (distance) C4'-P energy: -24.870
bonds (distance) P-C4' energy: -28.874
flat angles C4'-P-C4' energy: -28.350
flat angles P-C4'-P energy: -17.361
tors. eta vs tors. theta energy: -34.224
Dist. restrs. and SS energy: 1.113 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 17
Temperature: 1.150000
Total energy: -431.608304 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -431.608304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -436.246997 (E_RNA)
where:
Base-Base interactions energy: -315.071
where: short stacking energy: -112.353
Base-Backbone interact. energy: -0.409
local terms energy: -120.766922
where:
bonds (distance) C4'-P energy: -19.556
bonds (distance) P-C4' energy: -20.537
flat angles C4'-P-C4' energy: -29.548
flat angles P-C4'-P energy: -22.129
tors. eta vs tors. theta energy: -28.998
Dist. restrs. and SS energy: 4.639 (S_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: 17
Temperature: 1.200000
Total energy: -428.020432 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -428.020432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -433.047055 (E_RNA)
where:
Base-Base interactions energy: -302.475
where: short stacking energy: -109.618
Base-Backbone interact. energy: 0.033
local terms energy: -130.604324
where:
bonds (distance) C4'-P energy: -19.845
bonds (distance) P-C4' energy: -29.714
flat angles C4'-P-C4' energy: -31.830
flat angles P-C4'-P energy: -17.107
tors. eta vs tors. theta energy: -32.109
Dist. restrs. and SS energy: 5.027 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 17
Temperature: 1.250000
Total energy: -397.161252 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -397.161252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -403.171128 (E_RNA)
where:
Base-Base interactions energy: -285.661
where: short stacking energy: -103.174
Base-Backbone interact. energy: 4.140
local terms energy: -121.649707
where:
bonds (distance) C4'-P energy: -16.903
bonds (distance) P-C4' energy: -25.683
flat angles C4'-P-C4' energy: -28.515
flat angles P-C4'-P energy: -22.731
tors. eta vs tors. theta energy: -27.818
Dist. restrs. and SS energy: 6.010 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 17
Temperature: 1.300000
Total energy: -366.431604 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -366.431604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -371.813470 (E_RNA)
where:
Base-Base interactions energy: -272.096
where: short stacking energy: -103.197
Base-Backbone interact. energy: 1.714
local terms energy: -101.430519
where:
bonds (distance) C4'-P energy: -16.600
bonds (distance) P-C4' energy: -21.362
flat angles C4'-P-C4' energy: -26.401
flat angles P-C4'-P energy: -13.478
tors. eta vs tors. theta energy: -23.589
Dist. restrs. and SS energy: 5.382 (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: 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: 1
=====================================
Write number: 18
Temperature: 0.900000
Total energy: -538.330519 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.330519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.662587 (E_RNA)
where:
Base-Base interactions energy: -375.798
where: short stacking energy: -143.314
Base-Backbone interact. energy: -0.003
local terms energy: -162.861481
where:
bonds (distance) C4'-P energy: -28.915
bonds (distance) P-C4' energy: -29.511
flat angles C4'-P-C4' energy: -35.358
flat angles P-C4'-P energy: -21.346
tors. eta vs tors. theta energy: -47.732
Dist. restrs. and SS energy: 0.332 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 18
Temperature: 0.950000
Total energy: -509.033035 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.033035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.307496 (E_RNA)
where:
Base-Base interactions energy: -378.103
where: short stacking energy: -145.406
Base-Backbone interact. energy: -0.345
local terms energy: -134.858986
where:
bonds (distance) C4'-P energy: -23.022
bonds (distance) P-C4' energy: -26.508
flat angles C4'-P-C4' energy: -24.482
flat angles P-C4'-P energy: -21.485
tors. eta vs tors. theta energy: -39.363
Dist. restrs. and SS energy: 4.274 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 18
Temperature: 1.000000
Total energy: -499.647189 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.647189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.829136 (E_RNA)
where:
Base-Base interactions energy: -360.296
where: short stacking energy: -132.729
Base-Backbone interact. energy: 0.963
local terms energy: -141.496188
where:
bonds (distance) C4'-P energy: -24.182
bonds (distance) P-C4' energy: -29.603
flat angles C4'-P-C4' energy: -26.616
flat angles P-C4'-P energy: -21.255
tors. eta vs tors. theta energy: -39.839
Dist. restrs. and SS energy: 1.182 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 18
Temperature: 1.050000
Total energy: -500.297404 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.297404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.311111 (E_RNA)
where:
Base-Base interactions energy: -362.025
where: short stacking energy: -136.680
Base-Backbone interact. energy: -0.545
local terms energy: -138.741484
where:
bonds (distance) C4'-P energy: -22.909
bonds (distance) P-C4' energy: -29.460
flat angles C4'-P-C4' energy: -30.842
flat angles P-C4'-P energy: -17.920
tors. eta vs tors. theta energy: -37.610
Dist. restrs. and SS energy: 1.014 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 18
Temperature: 1.100000
Total energy: -486.155617 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -486.155617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -487.678149 (E_RNA)
where:
Base-Base interactions energy: -351.322
where: short stacking energy: -128.250
Base-Backbone interact. energy: -0.048
local terms energy: -136.308106
where:
bonds (distance) C4'-P energy: -24.857
bonds (distance) P-C4' energy: -33.461
flat angles C4'-P-C4' energy: -26.579
flat angles P-C4'-P energy: -18.442
tors. eta vs tors. theta energy: -32.969
Dist. restrs. and SS energy: 1.523 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 18
Temperature: 1.150000
Total energy: -444.807049 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -444.807049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -446.449566 (E_RNA)
where:
Base-Base interactions energy: -318.556
where: short stacking energy: -117.160
Base-Backbone interact. energy: -0.386
local terms energy: -127.507167
where:
bonds (distance) C4'-P energy: -23.843
bonds (distance) P-C4' energy: -26.454
flat angles C4'-P-C4' energy: -27.705
flat angles P-C4'-P energy: -20.621
tors. eta vs tors. theta energy: -28.885
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: 7, replica: 5
=====================================
Write number: 18
Temperature: 1.200000
Total energy: -401.778576 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -401.778576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -406.833477 (E_RNA)
where:
Base-Base interactions energy: -294.027
where: short stacking energy: -105.469
Base-Backbone interact. energy: -0.245
local terms energy: -115.679961
where:
bonds (distance) C4'-P energy: -22.012
bonds (distance) P-C4' energy: -29.618
flat angles C4'-P-C4' energy: -23.550
flat angles P-C4'-P energy: -13.702
tors. eta vs tors. theta energy: -26.798
Dist. restrs. and SS energy: 5.055 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.118 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 18
Temperature: 1.250000
Total energy: -433.656941 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -433.656941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -438.793860 (E_RNA)
where:
Base-Base interactions energy: -310.863
where: short stacking energy: -122.373
Base-Backbone interact. energy: -1.369
local terms energy: -127.423964
where:
bonds (distance) C4'-P energy: -21.962
bonds (distance) P-C4' energy: -26.172
flat angles C4'-P-C4' energy: -27.510
flat angles P-C4'-P energy: -17.679
tors. eta vs tors. theta energy: -34.102
Dist. restrs. and SS energy: 5.137 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.862 (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: -395.789453 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -395.789453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -398.168194 (E_RNA)
where:
Base-Base interactions energy: -283.496
where: short stacking energy: -102.813
Base-Backbone interact. energy: -0.835
local terms energy: -113.836981
where:
bonds (distance) C4'-P energy: -12.063
bonds (distance) P-C4' energy: -29.501
flat angles C4'-P-C4' energy: -24.898
flat angles P-C4'-P energy: -18.157
tors. eta vs tors. theta energy: -29.219
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: 1, replica: 1
=====================================
Write number: 19
Temperature: 0.900000
Total energy: -544.880718 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.880718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.106388 (E_RNA)
where:
Base-Base interactions energy: -386.905
where: short stacking energy: -150.654
Base-Backbone interact. energy: -0.010
local terms energy: -158.191162
where:
bonds (distance) C4'-P energy: -27.100
bonds (distance) P-C4' energy: -25.277
flat angles C4'-P-C4' energy: -32.046
flat angles P-C4'-P energy: -26.043
tors. eta vs tors. theta energy: -47.724
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: 19
Temperature: 0.950000
Total energy: -527.240040 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.240040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.567715 (E_RNA)
where:
Base-Base interactions energy: -378.392
where: short stacking energy: -142.583
Base-Backbone interact. energy: -0.327
local terms energy: -148.848745
where:
bonds (distance) C4'-P energy: -24.417
bonds (distance) P-C4' energy: -27.182
flat angles C4'-P-C4' energy: -29.982
flat angles P-C4'-P energy: -23.476
tors. eta vs tors. theta energy: -43.792
Dist. restrs. and SS energy: 0.328 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 19
Temperature: 1.000000
Total energy: -486.616847 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -486.616847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -487.976067 (E_RNA)
where:
Base-Base interactions energy: -354.849
where: short stacking energy: -128.601
Base-Backbone interact. energy: -0.352
local terms energy: -132.774806
where:
bonds (distance) C4'-P energy: -25.652
bonds (distance) P-C4' energy: -29.900
flat angles C4'-P-C4' energy: -22.920
flat angles P-C4'-P energy: -14.429
tors. eta vs tors. theta energy: -39.873
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: 4, replica: 8
=====================================
Write number: 19
Temperature: 1.050000
Total energy: -490.192570 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -490.192570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -491.026951 (E_RNA)
where:
Base-Base interactions energy: -354.571
where: short stacking energy: -135.506
Base-Backbone interact. energy: -0.133
local terms energy: -136.322426
where:
bonds (distance) C4'-P energy: -19.520
bonds (distance) P-C4' energy: -30.561
flat angles C4'-P-C4' energy: -31.644
flat angles P-C4'-P energy: -17.546
tors. eta vs tors. theta energy: -37.051
Dist. restrs. and SS energy: 0.834 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 19
Temperature: 1.100000
Total energy: -481.309323 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -481.309323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -484.118660 (E_RNA)
where:
Base-Base interactions energy: -351.739
where: short stacking energy: -132.531
Base-Backbone interact. energy: -0.067
local terms energy: -132.312876
where:
bonds (distance) C4'-P energy: -24.189
bonds (distance) P-C4' energy: -24.549
flat angles C4'-P-C4' energy: -29.202
flat angles P-C4'-P energy: -17.383
tors. eta vs tors. theta energy: -36.990
Dist. restrs. and SS energy: 2.809 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 19
Temperature: 1.150000
Total energy: -435.740210 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -435.740210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -438.266796 (E_RNA)
where:
Base-Base interactions energy: -320.737
where: short stacking energy: -120.701
Base-Backbone interact. energy: -0.290
local terms energy: -117.240116
where:
bonds (distance) C4'-P energy: -20.265
bonds (distance) P-C4' energy: -31.436
flat angles C4'-P-C4' energy: -23.214
flat angles P-C4'-P energy: -13.332
tors. eta vs tors. theta energy: -28.993
Dist. restrs. and SS energy: 2.527 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 19
Temperature: 1.200000
Total energy: -418.617372 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -418.617372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -423.760303 (E_RNA)
where:
Base-Base interactions energy: -304.902
where: short stacking energy: -113.932
Base-Backbone interact. energy: -0.108
local terms energy: -118.750609
where:
bonds (distance) C4'-P energy: -23.950
bonds (distance) P-C4' energy: -20.622
flat angles C4'-P-C4' energy: -23.372
flat angles P-C4'-P energy: -18.175
tors. eta vs tors. theta energy: -32.633
Dist. restrs. and SS energy: 5.143 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 19
Temperature: 1.250000
Total energy: -434.583908 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -434.583908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -438.955243 (E_RNA)
where:
Base-Base interactions energy: -313.534
where: short stacking energy: -127.859
Base-Backbone interact. energy: 0.771
local terms energy: -126.192509
where:
bonds (distance) C4'-P energy: -26.732
bonds (distance) P-C4' energy: -24.467
flat angles C4'-P-C4' energy: -26.064
flat angles P-C4'-P energy: -17.043
tors. eta vs tors. theta energy: -31.887
Dist. restrs. and SS energy: 4.371 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 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: -389.738563 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -389.738563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -395.986687 (E_RNA)
where:
Base-Base interactions energy: -290.754
where: short stacking energy: -109.581
Base-Backbone interact. energy: 4.828
local terms energy: -110.060799
where:
bonds (distance) C4'-P energy: -21.930
bonds (distance) P-C4' energy: -21.515
flat angles C4'-P-C4' energy: -18.248
flat angles P-C4'-P energy: -17.890
tors. eta vs tors. theta energy: -30.478
Dist. restrs. and SS energy: 6.248 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 20
Temperature: 0.900000
Total energy: -536.563267 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.563267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.664075 (E_RNA)
where:
Base-Base interactions energy: -387.475
where: short stacking energy: -149.260
Base-Backbone interact. energy: -0.002
local terms energy: -149.186779
where:
bonds (distance) C4'-P energy: -24.724
bonds (distance) P-C4' energy: -29.916
flat angles C4'-P-C4' energy: -25.567
flat angles P-C4'-P energy: -24.178
tors. eta vs tors. theta energy: -44.801
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: 20
Temperature: 0.950000
Total energy: -538.396446 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.396446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.599763 (E_RNA)
where:
Base-Base interactions energy: -392.695
where: short stacking energy: -152.073
Base-Backbone interact. energy: -0.322
local terms energy: -145.582570
where:
bonds (distance) C4'-P energy: -18.741
bonds (distance) P-C4' energy: -31.776
flat angles C4'-P-C4' energy: -31.904
flat angles P-C4'-P energy: -16.923
tors. eta vs tors. theta energy: -46.238
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: 8
=====================================
Write number: 20
Temperature: 1.000000
Total energy: -497.950476 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -497.950476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -498.766850 (E_RNA)
where:
Base-Base interactions energy: -355.020
where: short stacking energy: -137.007
Base-Backbone interact. energy: -0.740
local terms energy: -143.007349
where:
bonds (distance) C4'-P energy: -25.565
bonds (distance) P-C4' energy: -26.487
flat angles C4'-P-C4' energy: -31.398
flat angles P-C4'-P energy: -21.462
tors. eta vs tors. theta energy: -38.095
Dist. restrs. and SS energy: 0.816 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 20
Temperature: 1.050000
Total energy: -494.414007 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -494.414007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -495.126792 (E_RNA)
where:
Base-Base interactions energy: -361.314
where: short stacking energy: -129.903
Base-Backbone interact. energy: -0.477
local terms energy: -133.335034
where:
bonds (distance) C4'-P energy: -23.867
bonds (distance) P-C4' energy: -27.070
flat angles C4'-P-C4' energy: -20.485
flat angles P-C4'-P energy: -21.456
tors. eta vs tors. theta energy: -40.457
Dist. restrs. and SS energy: 0.713 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 20
Temperature: 1.100000
Total energy: -496.399841 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -496.399841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -497.203281 (E_RNA)
where:
Base-Base interactions energy: -362.341
where: short stacking energy: -132.498
Base-Backbone interact. energy: 0.294
local terms energy: -135.156633
where:
bonds (distance) C4'-P energy: -25.866
bonds (distance) P-C4' energy: -24.142
flat angles C4'-P-C4' energy: -27.567
flat angles P-C4'-P energy: -18.248
tors. eta vs tors. theta energy: -39.334
Dist. restrs. and SS energy: 0.803 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 20
Temperature: 1.150000
Total energy: -451.937854 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -451.937854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -454.499267 (E_RNA)
where:
Base-Base interactions energy: -313.419
where: short stacking energy: -119.000
Base-Backbone interact. energy: -0.414
local terms energy: -140.666195
where:
bonds (distance) C4'-P energy: -25.733
bonds (distance) P-C4' energy: -29.325
flat angles C4'-P-C4' energy: -31.388
flat angles P-C4'-P energy: -19.089
tors. eta vs tors. theta energy: -35.131
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: 7, replica: 7
=====================================
Write number: 20
Temperature: 1.200000
Total energy: -462.882934 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -462.882934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -465.599410 (E_RNA)
where:
Base-Base interactions energy: -328.046
where: short stacking energy: -127.104
Base-Backbone interact. energy: -0.120
local terms energy: -138.551069
where:
bonds (distance) C4'-P energy: -24.853
bonds (distance) P-C4' energy: -26.040
flat angles C4'-P-C4' energy: -29.987
flat angles P-C4'-P energy: -23.011
tors. eta vs tors. theta energy: -34.661
Dist. restrs. and SS energy: 2.716 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.118 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 20
Temperature: 1.250000
Total energy: -407.364621 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -407.364621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -415.983964 (E_RNA)
where:
Base-Base interactions energy: -285.600
where: short stacking energy: -108.017
Base-Backbone interact. energy: -0.088
local terms energy: -130.296283
where:
bonds (distance) C4'-P energy: -23.237
bonds (distance) P-C4' energy: -24.415
flat angles C4'-P-C4' energy: -27.622
flat angles P-C4'-P energy: -20.311
tors. eta vs tors. theta energy: -34.710
Dist. restrs. and SS energy: 8.619 (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: 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: -371.903250 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -371.903250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -378.914573 (E_RNA)
where:
Base-Base interactions energy: -268.219
where: short stacking energy: -104.978
Base-Backbone interact. energy: -1.335
local terms energy: -109.360989
where:
bonds (distance) C4'-P energy: -14.369
bonds (distance) P-C4' energy: -16.814
flat angles C4'-P-C4' energy: -26.183
flat angles P-C4'-P energy: -19.726
tors. eta vs tors. theta energy: -32.269
Dist. restrs. and SS energy: 7.011 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 21
Temperature: 0.900000
Total energy: -548.608860 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.608860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.795912 (E_RNA)
where:
Base-Base interactions energy: -385.097
where: short stacking energy: -147.143
Base-Backbone interact. energy: -0.004
local terms energy: -163.694479
where:
bonds (distance) C4'-P energy: -23.561
bonds (distance) P-C4' energy: -32.752
flat angles C4'-P-C4' energy: -32.951
flat angles P-C4'-P energy: -27.959
tors. eta vs tors. theta energy: -46.471
Dist. restrs. and SS energy: 0.187 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 21
Temperature: 0.950000
Total energy: -536.517424 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.517424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.689987 (E_RNA)
where:
Base-Base interactions energy: -383.884
where: short stacking energy: -148.848
Base-Backbone interact. energy: -0.150
local terms energy: -152.656135
where:
bonds (distance) C4'-P energy: -26.048
bonds (distance) P-C4' energy: -30.255
flat angles C4'-P-C4' energy: -29.857
flat angles P-C4'-P energy: -22.163
tors. eta vs tors. theta energy: -44.333
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: 8
=====================================
Write number: 21
Temperature: 1.000000
Total energy: -491.973973 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -491.973973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -492.635176 (E_RNA)
where:
Base-Base interactions energy: -348.263
where: short stacking energy: -126.455
Base-Backbone interact. energy: 1.042
local terms energy: -145.414883
where:
bonds (distance) C4'-P energy: -30.929
bonds (distance) P-C4' energy: -30.427
flat angles C4'-P-C4' energy: -26.587
flat angles P-C4'-P energy: -24.144
tors. eta vs tors. theta energy: -33.328
Dist. restrs. and SS energy: 0.661 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 21
Temperature: 1.050000
Total energy: -493.668775 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -493.668775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -495.731572 (E_RNA)
where:
Base-Base interactions energy: -363.182
where: short stacking energy: -139.075
Base-Backbone interact. energy: 0.878
local terms energy: -133.428409
where:
bonds (distance) C4'-P energy: -22.376
bonds (distance) P-C4' energy: -25.178
flat angles C4'-P-C4' energy: -28.847
flat angles P-C4'-P energy: -17.904
tors. eta vs tors. theta energy: -39.123
Dist. restrs. and SS energy: 2.063 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 21
Temperature: 1.100000
Total energy: -457.290072 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -457.290072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -460.520626 (E_RNA)
where:
Base-Base interactions energy: -332.009
where: short stacking energy: -115.770
Base-Backbone interact. energy: -0.404
local terms energy: -128.106900
where:
bonds (distance) C4'-P energy: -26.844
bonds (distance) P-C4' energy: -19.062
flat angles C4'-P-C4' energy: -28.960
flat angles P-C4'-P energy: -15.990
tors. eta vs tors. theta energy: -37.251
Dist. restrs. and SS energy: 3.231 (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: 4
=====================================
Write number: 21
Temperature: 1.150000
Total energy: -460.438658 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -460.438658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -461.629830 (E_RNA)
where:
Base-Base interactions energy: -319.816
where: short stacking energy: -120.610
Base-Backbone interact. energy: -0.703
local terms energy: -141.111055
where:
bonds (distance) C4'-P energy: -29.182
bonds (distance) P-C4' energy: -31.454
flat angles C4'-P-C4' energy: -27.161
flat angles P-C4'-P energy: -20.026
tors. eta vs tors. theta energy: -33.287
Dist. restrs. and SS energy: 1.191 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 21
Temperature: 1.200000
Total energy: -441.266567 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -441.266567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -443.986685 (E_RNA)
where:
Base-Base interactions energy: -308.175
where: short stacking energy: -114.869
Base-Backbone interact. energy: -0.675
local terms energy: -135.136377
where:
bonds (distance) C4'-P energy: -28.006
bonds (distance) P-C4' energy: -26.468
flat angles C4'-P-C4' energy: -30.101
flat angles P-C4'-P energy: -18.653
tors. eta vs tors. theta energy: -31.908
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: 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: 5
=====================================
Write number: 21
Temperature: 1.300000
Total energy: -381.021456 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -381.021456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -384.100054 (E_RNA)
where:
Base-Base interactions energy: -275.777
where: short stacking energy: -93.502
Base-Backbone interact. energy: -0.172
local terms energy: -108.172024
where:
bonds (distance) C4'-P energy: -21.608
bonds (distance) P-C4' energy: -22.737
flat angles C4'-P-C4' energy: -25.066
flat angles P-C4'-P energy: -17.241
tors. eta vs tors. theta energy: -21.521
Dist. restrs. and SS energy: 3.079 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.020 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 21
Temperature: 1.350000
Total energy: -379.812934 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -379.812934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -383.055212 (E_RNA)
where:
Base-Base interactions energy: -270.896
where: short stacking energy: -88.567
Base-Backbone interact. energy: -0.012
local terms energy: -112.147863
where:
bonds (distance) C4'-P energy: -21.088
bonds (distance) P-C4' energy: -19.977
flat angles C4'-P-C4' energy: -23.187
flat angles P-C4'-P energy: -23.758
tors. eta vs tors. theta energy: -24.138
Dist. restrs. and SS energy: 3.242 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 22
Temperature: 0.900000
Total energy: -538.875132 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.875132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.165265 (E_RNA)
where:
Base-Base interactions energy: -377.049
where: short stacking energy: -150.674
Base-Backbone interact. energy: -0.257
local terms energy: -161.859456
where:
bonds (distance) C4'-P energy: -31.112
bonds (distance) P-C4' energy: -31.615
flat angles C4'-P-C4' energy: -36.245
flat angles P-C4'-P energy: -22.586
tors. eta vs tors. theta energy: -40.300
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: 1
=====================================
Write number: 22
Temperature: 0.950000
Total energy: -558.237823 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.237823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.457936 (E_RNA)
where:
Base-Base interactions energy: -393.870
where: short stacking energy: -158.957
Base-Backbone interact. energy: -0.013
local terms energy: -164.574532
where:
bonds (distance) C4'-P energy: -28.350
bonds (distance) P-C4' energy: -32.175
flat angles C4'-P-C4' energy: -30.447
flat angles P-C4'-P energy: -25.072
tors. eta vs tors. theta energy: -48.530
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: 10
=====================================
Write number: 22
Temperature: 1.000000
Total energy: -506.832258 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.832258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.945007 (E_RNA)
where:
Base-Base interactions energy: -365.995
where: short stacking energy: -141.583
Base-Backbone interact. energy: -0.804
local terms energy: -143.146126
where:
bonds (distance) C4'-P energy: -23.948
bonds (distance) P-C4' energy: -29.575
flat angles C4'-P-C4' energy: -30.135
flat angles P-C4'-P energy: -21.573
tors. eta vs tors. theta energy: -37.914
Dist. restrs. and SS energy: 3.113 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 22
Temperature: 1.050000
Total energy: -486.805500 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -486.805500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -488.543773 (E_RNA)
where:
Base-Base interactions energy: -342.336
where: short stacking energy: -121.457
Base-Backbone interact. energy: 0.008
local terms energy: -146.215819
where:
bonds (distance) C4'-P energy: -29.417
bonds (distance) P-C4' energy: -28.163
flat angles C4'-P-C4' energy: -29.023
flat angles P-C4'-P energy: -23.955
tors. eta vs tors. theta energy: -35.657
Dist. restrs. and SS energy: 1.738 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 22
Temperature: 1.100000
Total energy: -469.196305 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -469.196305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -473.061656 (E_RNA)
where:
Base-Base interactions energy: -332.534
where: short stacking energy: -122.939
Base-Backbone interact. energy: 1.042
local terms energy: -141.569533
where:
bonds (distance) C4'-P energy: -27.294
bonds (distance) P-C4' energy: -24.541
flat angles C4'-P-C4' energy: -34.427
flat angles P-C4'-P energy: -16.657
tors. eta vs tors. theta energy: -38.651
Dist. restrs. and SS energy: 3.865 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 22
Temperature: 1.150000
Total energy: -460.910990 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -460.910990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -465.776818 (E_RNA)
where:
Base-Base interactions energy: -327.126
where: short stacking energy: -122.577
Base-Backbone interact. energy: -0.745
local terms energy: -137.905817
where:
bonds (distance) C4'-P energy: -27.320
bonds (distance) P-C4' energy: -24.376
flat angles C4'-P-C4' energy: -32.788
flat angles P-C4'-P energy: -19.850
tors. eta vs tors. theta energy: -33.572
Dist. restrs. and SS energy: 4.866 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 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: 7
=====================================
Write number: 22
Temperature: 1.250000
Total energy: -441.635566 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -441.635566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -444.376853 (E_RNA)
where:
Base-Base interactions energy: -311.564
where: short stacking energy: -112.376
Base-Backbone interact. energy: -0.542
local terms energy: -132.270503
where:
bonds (distance) C4'-P energy: -17.846
bonds (distance) P-C4' energy: -30.572
flat angles C4'-P-C4' energy: -29.419
flat angles P-C4'-P energy: -19.754
tors. eta vs tors. theta energy: -34.680
Dist. restrs. and SS energy: 2.741 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 22
Temperature: 1.300000
Total energy: -380.169764 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -380.169764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -384.548150 (E_RNA)
where:
Base-Base interactions energy: -270.138
where: short stacking energy: -98.058
Base-Backbone interact. energy: 0.402
local terms energy: -114.811949
where:
bonds (distance) C4'-P energy: -27.426
bonds (distance) P-C4' energy: -27.149
flat angles C4'-P-C4' energy: -20.665
flat angles P-C4'-P energy: -14.590
tors. eta vs tors. theta energy: -24.983
Dist. restrs. and SS energy: 4.378 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 22
Temperature: 1.350000
Total energy: -368.056606 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -368.056606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -378.360599 (E_RNA)
where:
Base-Base interactions energy: -270.419
where: short stacking energy: -111.935
Base-Backbone interact. energy: -0.156
local terms energy: -107.784864
where:
bonds (distance) C4'-P energy: -18.725
bonds (distance) P-C4' energy: -23.339
flat angles C4'-P-C4' energy: -23.361
flat angles P-C4'-P energy: -13.764
tors. eta vs tors. theta energy: -28.595
Dist. restrs. and SS energy: 10.304 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 23
Temperature: 0.900000
Total energy: -542.078860 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.078860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.112203 (E_RNA)
where:
Base-Base interactions energy: -391.755
where: short stacking energy: -151.688
Base-Backbone interact. energy: 0.239
local terms energy: -150.596321
where:
bonds (distance) C4'-P energy: -22.860
bonds (distance) P-C4' energy: -28.920
flat angles C4'-P-C4' energy: -29.410
flat angles P-C4'-P energy: -25.653
tors. eta vs tors. theta energy: -43.753
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: 2, replica: 1
=====================================
Write number: 23
Temperature: 0.950000
Total energy: -555.562000 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.562000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.826110 (E_RNA)
where:
Base-Base interactions energy: -394.535
where: short stacking energy: -156.394
Base-Backbone interact. energy: -0.291
local terms energy: -161.000668
where:
bonds (distance) C4'-P energy: -27.342
bonds (distance) P-C4' energy: -29.618
flat angles C4'-P-C4' energy: -27.596
flat angles P-C4'-P energy: -27.619
tors. eta vs tors. theta energy: -48.825
Dist. restrs. and SS energy: 0.264 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 23
Temperature: 1.000000
Total energy: -488.248160 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -488.248160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -488.932926 (E_RNA)
where:
Base-Base interactions energy: -361.327
where: short stacking energy: -135.210
Base-Backbone interact. energy: 0.282
local terms energy: -127.888627
where:
bonds (distance) C4'-P energy: -19.060
bonds (distance) P-C4' energy: -30.742
flat angles C4'-P-C4' energy: -30.131
flat angles P-C4'-P energy: -9.032
tors. eta vs tors. theta energy: -38.924
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: 4, replica: 8
=====================================
Write number: 23
Temperature: 1.050000
Total energy: -484.786285 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -484.786285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -487.450191 (E_RNA)
where:
Base-Base interactions energy: -354.426
where: short stacking energy: -124.361
Base-Backbone interact. energy: -0.536
local terms energy: -132.488077
where:
bonds (distance) C4'-P energy: -25.320
bonds (distance) P-C4' energy: -25.504
flat angles C4'-P-C4' energy: -24.883
flat angles P-C4'-P energy: -20.138
tors. eta vs tors. theta energy: -36.643
Dist. restrs. and SS energy: 2.664 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 23
Temperature: 1.100000
Total energy: -465.161525 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -465.161525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -466.372321 (E_RNA)
where:
Base-Base interactions energy: -341.571
where: short stacking energy: -128.067
Base-Backbone interact. energy: 9.204
local terms energy: -134.005358
where:
bonds (distance) C4'-P energy: -26.354
bonds (distance) P-C4' energy: -27.259
flat angles C4'-P-C4' energy: -26.931
flat angles P-C4'-P energy: -17.316
tors. eta vs tors. theta energy: -36.145
Dist. restrs. and SS energy: 1.211 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 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: 9
=====================================
Write number: 23
Temperature: 1.200000
Total energy: -435.215538 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -435.215538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -437.176261 (E_RNA)
where:
Base-Base interactions energy: -319.595
where: short stacking energy: -115.349
Base-Backbone interact. energy: -0.446
local terms energy: -117.134462
where:
bonds (distance) C4'-P energy: -25.270
bonds (distance) P-C4' energy: -24.339
flat angles C4'-P-C4' energy: -19.017
flat angles P-C4'-P energy: -18.358
tors. eta vs tors. theta energy: -30.151
Dist. restrs. and SS energy: 1.961 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 23
Temperature: 1.250000
Total energy: -442.640828 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -442.640828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -443.804142 (E_RNA)
where:
Base-Base interactions energy: -326.422
where: short stacking energy: -120.270
Base-Backbone interact. energy: -1.171
local terms energy: -119.449956
where:
bonds (distance) C4'-P energy: -24.909
bonds (distance) P-C4' energy: -22.784
flat angles C4'-P-C4' energy: -22.763
flat angles P-C4'-P energy: -19.597
tors. eta vs tors. theta energy: -29.396
Dist. restrs. and SS energy: 1.163 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.239 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 23
Temperature: 1.300000
Total energy: -397.699871 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -397.699871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -399.781130 (E_RNA)
where:
Base-Base interactions energy: -285.073
where: short stacking energy: -118.768
Base-Backbone interact. energy: -0.225
local terms energy: -114.482792
where:
bonds (distance) C4'-P energy: -15.255
bonds (distance) P-C4' energy: -23.192
flat angles C4'-P-C4' energy: -27.842
flat angles P-C4'-P energy: -17.113
tors. eta vs tors. theta energy: -31.080
Dist. restrs. and SS energy: 2.081 (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: 3
=====================================
Write number: 23
Temperature: 1.350000
Total energy: -387.469141 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -387.469141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -391.589313 (E_RNA)
where:
Base-Base interactions energy: -267.558
where: short stacking energy: -102.359
Base-Backbone interact. energy: -0.159
local terms energy: -123.872346
where:
bonds (distance) C4'-P energy: -24.017
bonds (distance) P-C4' energy: -29.605
flat angles C4'-P-C4' energy: -25.533
flat angles P-C4'-P energy: -14.719
tors. eta vs tors. theta energy: -29.998
Dist. restrs. and SS energy: 4.120 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 24
Temperature: 0.900000
Total energy: -549.371318 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.371318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.723050 (E_RNA)
where:
Base-Base interactions energy: -386.581
where: short stacking energy: -151.565
Base-Backbone interact. energy: -0.003
local terms energy: -163.202000
where:
bonds (distance) C4'-P energy: -29.042
bonds (distance) P-C4' energy: -31.294
flat angles C4'-P-C4' energy: -33.956
flat angles P-C4'-P energy: -24.957
tors. eta vs tors. theta energy: -43.954
Dist. restrs. and SS energy: 0.352 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.063 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 24
Temperature: 0.950000
Total energy: -540.523479 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.523479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.624951 (E_RNA)
where:
Base-Base interactions energy: -386.360
where: short stacking energy: -152.815
Base-Backbone interact. energy: -0.256
local terms energy: -154.008324
where:
bonds (distance) C4'-P energy: -28.090
bonds (distance) P-C4' energy: -25.529
flat angles C4'-P-C4' energy: -33.453
flat angles P-C4'-P energy: -24.625
tors. eta vs tors. theta energy: -42.312
Dist. restrs. and SS energy: 0.101 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 24
Temperature: 1.000000
Total energy: -513.392878 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.392878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.910102 (E_RNA)
where:
Base-Base interactions energy: -370.267
where: short stacking energy: -135.961
Base-Backbone interact. energy: -0.355
local terms energy: -144.287952
where:
bonds (distance) C4'-P energy: -25.126
bonds (distance) P-C4' energy: -32.720
flat angles C4'-P-C4' energy: -32.490
flat angles P-C4'-P energy: -17.999
tors. eta vs tors. theta energy: -35.953
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: 4, replica: 8
=====================================
Write number: 24
Temperature: 1.050000
Total energy: -484.784102 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -484.784102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -485.917171 (E_RNA)
where:
Base-Base interactions energy: -345.254
where: short stacking energy: -122.980
Base-Backbone interact. energy: 0.130
local terms energy: -140.793242
where:
bonds (distance) C4'-P energy: -24.849
bonds (distance) P-C4' energy: -22.973
flat angles C4'-P-C4' energy: -31.620
flat angles P-C4'-P energy: -24.404
tors. eta vs tors. theta energy: -36.948
Dist. restrs. and SS energy: 1.133 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 24
Temperature: 1.100000
Total energy: -492.766345 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -492.766345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -495.581029 (E_RNA)
where:
Base-Base interactions energy: -354.441
where: short stacking energy: -139.488
Base-Backbone interact. energy: -0.011
local terms energy: -141.128927
where:
bonds (distance) C4'-P energy: -25.761
bonds (distance) P-C4' energy: -25.269
flat angles C4'-P-C4' energy: -26.976
flat angles P-C4'-P energy: -21.441
tors. eta vs tors. theta energy: -41.681
Dist. restrs. and SS energy: 2.815 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 24
Temperature: 1.150000
Total energy: -459.103122 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -459.103122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -460.546096 (E_RNA)
where:
Base-Base interactions energy: -332.519
where: short stacking energy: -123.574
Base-Backbone interact. energy: -0.388
local terms energy: -127.638672
where:
bonds (distance) C4'-P energy: -14.486
bonds (distance) P-C4' energy: -31.001
flat angles C4'-P-C4' energy: -26.775
flat angles P-C4'-P energy: -22.364
tors. eta vs tors. theta energy: -33.014
Dist. restrs. and SS energy: 1.443 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 24
Temperature: 1.200000
Total energy: -454.865603 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -454.865603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -458.707529 (E_RNA)
where:
Base-Base interactions energy: -333.921
where: short stacking energy: -124.430
Base-Backbone interact. energy: 0.728
local terms energy: -125.514241
where:
bonds (distance) C4'-P energy: -24.521
bonds (distance) P-C4' energy: -17.280
flat angles C4'-P-C4' energy: -28.554
flat angles P-C4'-P energy: -22.922
tors. eta vs tors. theta energy: -32.238
Dist. restrs. and SS energy: 3.842 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 24
Temperature: 1.250000
Total energy: -431.545006 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -431.545006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -438.361973 (E_RNA)
where:
Base-Base interactions energy: -313.933
where: short stacking energy: -113.649
Base-Backbone interact. energy: -0.257
local terms energy: -124.171771
where:
bonds (distance) C4'-P energy: -29.281
bonds (distance) P-C4' energy: -22.573
flat angles C4'-P-C4' energy: -24.034
flat angles P-C4'-P energy: -13.362
tors. eta vs tors. theta energy: -34.921
Dist. restrs. and SS energy: 6.817 (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: 5
=====================================
Write number: 24
Temperature: 1.300000
Total energy: -389.135152 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -389.135152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -394.624143 (E_RNA)
where:
Base-Base interactions energy: -274.260
where: short stacking energy: -111.714
Base-Backbone interact. energy: 1.332
local terms energy: -121.696096
where:
bonds (distance) C4'-P energy: -18.133
bonds (distance) P-C4' energy: -29.256
flat angles C4'-P-C4' energy: -30.606
flat angles P-C4'-P energy: -14.274
tors. eta vs tors. theta energy: -29.426
Dist. restrs. and SS energy: 5.489 (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: 3
=====================================
Write number: 24
Temperature: 1.350000
Total energy: -374.258940 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -374.258940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -381.895703 (E_RNA)
where:
Base-Base interactions energy: -272.935
where: short stacking energy: -113.777
Base-Backbone interact. energy: -0.351
local terms energy: -108.609685
where:
bonds (distance) C4'-P energy: -19.577
bonds (distance) P-C4' energy: -14.959
flat angles C4'-P-C4' energy: -22.023
flat angles P-C4'-P energy: -19.651
tors. eta vs tors. theta energy: -32.400
Dist. restrs. and SS energy: 7.637 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 25
Temperature: 0.900000
Total energy: -549.644037 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.644037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.860259 (E_RNA)
where:
Base-Base interactions energy: -385.893
where: short stacking energy: -147.184
Base-Backbone interact. energy: -0.000
local terms energy: -163.967133
where:
bonds (distance) C4'-P energy: -31.508
bonds (distance) P-C4' energy: -28.314
flat angles C4'-P-C4' energy: -34.318
flat angles P-C4'-P energy: -24.970
tors. eta vs tors. theta energy: -44.858
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: 10
=====================================
Write number: 25
Temperature: 0.950000
Total energy: -512.902425 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.902425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.389813 (E_RNA)
where:
Base-Base interactions energy: -368.135
where: short stacking energy: -142.140
Base-Backbone interact. energy: 0.580
local terms energy: -145.835264
where:
bonds (distance) C4'-P energy: -27.288
bonds (distance) P-C4' energy: -27.230
flat angles C4'-P-C4' energy: -29.567
flat angles P-C4'-P energy: -24.621
tors. eta vs tors. theta energy: -37.130
Dist. restrs. and SS energy: 0.487 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 25
Temperature: 1.000000
Total energy: -531.525710 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.525710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.960294 (E_RNA)
where:
Base-Base interactions energy: -376.507
where: short stacking energy: -143.690
Base-Backbone interact. energy: -0.222
local terms energy: -155.231038
where:
bonds (distance) C4'-P energy: -29.528
bonds (distance) P-C4' energy: -30.535
flat angles C4'-P-C4' energy: -29.502
flat angles P-C4'-P energy: -21.732
tors. eta vs tors. theta energy: -43.934
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: 25
Temperature: 1.050000
Total energy: -498.561110 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -498.561110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -498.864386 (E_RNA)
where:
Base-Base interactions energy: -367.492
where: short stacking energy: -140.347
Base-Backbone interact. energy: 0.504
local terms energy: -131.876735
where:
bonds (distance) C4'-P energy: -16.752
bonds (distance) P-C4' energy: -19.930
flat angles C4'-P-C4' energy: -34.109
flat angles P-C4'-P energy: -20.926
tors. eta vs tors. theta energy: -40.160
Dist. restrs. and SS energy: 0.303 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 25
Temperature: 1.100000
Total energy: -502.603177 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.603177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.753843 (E_RNA)
where:
Base-Base interactions energy: -358.398
where: short stacking energy: -133.268
Base-Backbone interact. energy: -0.055
local terms energy: -144.300838
where:
bonds (distance) C4'-P energy: -20.715
bonds (distance) P-C4' energy: -32.464
flat angles C4'-P-C4' energy: -30.956
flat angles P-C4'-P energy: -23.332
tors. eta vs tors. theta energy: -36.833
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: 7
=====================================
Write number: 25
Temperature: 1.150000
Total energy: -471.335898 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -471.335898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -473.633116 (E_RNA)
where:
Base-Base interactions energy: -342.883
where: short stacking energy: -129.454
Base-Backbone interact. energy: 0.248
local terms energy: -131.344243
where:
bonds (distance) C4'-P energy: -18.377
bonds (distance) P-C4' energy: -19.962
flat angles C4'-P-C4' energy: -31.794
flat angles P-C4'-P energy: -25.506
tors. eta vs tors. theta energy: -35.705
Dist. restrs. and SS energy: 2.297 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.346 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 25
Temperature: 1.200000
Total energy: -443.840288 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -443.840288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -447.614206 (E_RNA)
where:
Base-Base interactions energy: -330.565
where: short stacking energy: -121.986
Base-Backbone interact. energy: 1.819
local terms energy: -118.868228
where:
bonds (distance) C4'-P energy: -27.110
bonds (distance) P-C4' energy: -19.027
flat angles C4'-P-C4' energy: -31.307
flat angles P-C4'-P energy: -13.389
tors. eta vs tors. theta energy: -28.035
Dist. restrs. and SS energy: 3.774 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 25
Temperature: 1.250000
Total energy: -452.755109 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -452.755109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -454.417378 (E_RNA)
where:
Base-Base interactions energy: -321.917
where: short stacking energy: -118.580
Base-Backbone interact. energy: -0.592
local terms energy: -131.908073
where:
bonds (distance) C4'-P energy: -30.676
bonds (distance) P-C4' energy: -19.072
flat angles C4'-P-C4' energy: -29.913
flat angles P-C4'-P energy: -18.737
tors. eta vs tors. theta energy: -33.511
Dist. restrs. and SS energy: 1.662 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 25
Temperature: 1.300000
Total energy: -379.890619 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -379.890619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -385.099559 (E_RNA)
where:
Base-Base interactions energy: -273.558
where: short stacking energy: -103.024
Base-Backbone interact. energy: -0.310
local terms energy: -111.232286
where:
bonds (distance) C4'-P energy: -21.686
bonds (distance) P-C4' energy: -28.952
flat angles C4'-P-C4' energy: -22.357
flat angles P-C4'-P energy: -12.109
tors. eta vs tors. theta energy: -26.129
Dist. restrs. and SS energy: 5.209 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 25
Temperature: 1.350000
Total energy: -377.506741 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -377.506741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -387.956418 (E_RNA)
where:
Base-Base interactions energy: -262.904
where: short stacking energy: -99.848
Base-Backbone interact. energy: -0.431
local terms energy: -124.621639
where:
bonds (distance) C4'-P energy: -27.241
bonds (distance) P-C4' energy: -22.675
flat angles C4'-P-C4' energy: -25.747
flat angles P-C4'-P energy: -16.888
tors. eta vs tors. theta energy: -32.070
Dist. restrs. and SS energy: 10.450 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 26
Temperature: 0.900000
Total energy: -561.328792 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.328792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.417080 (E_RNA)
where:
Base-Base interactions energy: -402.576
where: short stacking energy: -159.935
Base-Backbone interact. energy: -0.003
local terms energy: -158.837586
where:
bonds (distance) C4'-P energy: -26.057
bonds (distance) P-C4' energy: -25.344
flat angles C4'-P-C4' energy: -33.484
flat angles P-C4'-P energy: -24.980
tors. eta vs tors. theta energy: -48.972
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: 26
Temperature: 0.950000
Total energy: -516.938044 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.938044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.348824 (E_RNA)
where:
Base-Base interactions energy: -376.178
where: short stacking energy: -140.330
Base-Backbone interact. energy: -0.397
local terms energy: -140.773557
where:
bonds (distance) C4'-P energy: -28.294
bonds (distance) P-C4' energy: -31.379
flat angles C4'-P-C4' energy: -31.023
flat angles P-C4'-P energy: -14.824
tors. eta vs tors. theta energy: -35.253
Dist. restrs. and SS energy: 0.411 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 26
Temperature: 1.000000
Total energy: -532.553171 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.553171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.840766 (E_RNA)
where:
Base-Base interactions energy: -380.044
where: short stacking energy: -146.601
Base-Backbone interact. energy: -0.180
local terms energy: -152.617087
where:
bonds (distance) C4'-P energy: -31.323
bonds (distance) P-C4' energy: -21.487
flat angles C4'-P-C4' energy: -30.442
flat angles P-C4'-P energy: -24.193
tors. eta vs tors. theta energy: -45.172
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: 8
=====================================
Write number: 26
Temperature: 1.050000
Total energy: -507.119634 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.119634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.740729 (E_RNA)
where:
Base-Base interactions energy: -358.586
where: short stacking energy: -139.007
Base-Backbone interact. energy: -0.873
local terms energy: -148.282595
where:
bonds (distance) C4'-P energy: -28.584
bonds (distance) P-C4' energy: -25.410
flat angles C4'-P-C4' energy: -31.395
flat angles P-C4'-P energy: -23.380
tors. eta vs tors. theta energy: -39.514
Dist. restrs. and SS energy: 0.621 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 26
Temperature: 1.100000
Total energy: -515.720993 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.720993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.128433 (E_RNA)
where:
Base-Base interactions energy: -375.278
where: short stacking energy: -145.792
Base-Backbone interact. energy: -0.005
local terms energy: -140.845633
where:
bonds (distance) C4'-P energy: -18.000
bonds (distance) P-C4' energy: -22.400
flat angles C4'-P-C4' energy: -30.746
flat angles P-C4'-P energy: -23.642
tors. eta vs tors. theta energy: -46.057
Dist. restrs. and SS energy: 0.407 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 26
Temperature: 1.150000
Total energy: -469.234788 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -469.234788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -470.317804 (E_RNA)
where:
Base-Base interactions energy: -341.181
where: short stacking energy: -130.712
Base-Backbone interact. energy: 0.157
local terms energy: -129.293444
where:
bonds (distance) C4'-P energy: -25.485
bonds (distance) P-C4' energy: -19.119
flat angles C4'-P-C4' energy: -27.536
flat angles P-C4'-P energy: -21.274
tors. eta vs tors. theta energy: -35.880
Dist. restrs. and SS energy: 1.083 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 26
Temperature: 1.200000
Total energy: -450.961282 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -450.961282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -452.410785 (E_RNA)
where:
Base-Base interactions energy: -327.992
where: short stacking energy: -119.351
Base-Backbone interact. energy: 1.947
local terms energy: -126.365841
where:
bonds (distance) C4'-P energy: -20.257
bonds (distance) P-C4' energy: -22.081
flat angles C4'-P-C4' energy: -26.509
flat angles P-C4'-P energy: -21.196
tors. eta vs tors. theta energy: -36.323
Dist. restrs. and SS energy: 1.450 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 26
Temperature: 1.250000
Total energy: -442.869489 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -442.869489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -445.262877 (E_RNA)
where:
Base-Base interactions energy: -322.960
where: short stacking energy: -117.727
Base-Backbone interact. energy: -0.275
local terms energy: -122.027549
where:
bonds (distance) C4'-P energy: -28.152
bonds (distance) P-C4' energy: -26.511
flat angles C4'-P-C4' energy: -19.149
flat angles P-C4'-P energy: -12.777
tors. eta vs tors. theta energy: -35.439
Dist. restrs. and SS energy: 2.393 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 26
Temperature: 1.300000
Total energy: -376.816625 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -376.816625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -382.094670 (E_RNA)
where:
Base-Base interactions energy: -260.185
where: short stacking energy: -99.147
Base-Backbone interact. energy: -0.457
local terms energy: -121.452435
where:
bonds (distance) C4'-P energy: -24.299
bonds (distance) P-C4' energy: -25.650
flat angles C4'-P-C4' energy: -29.039
flat angles P-C4'-P energy: -15.798
tors. eta vs tors. theta energy: -26.666
Dist. restrs. and SS energy: 5.278 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 26
Temperature: 1.350000
Total energy: -352.825973 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -352.825973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -359.793980 (E_RNA)
where:
Base-Base interactions energy: -270.713
where: short stacking energy: -106.751
Base-Backbone interact. energy: 7.656
local terms energy: -96.737038
where:
bonds (distance) C4'-P energy: -12.236
bonds (distance) P-C4' energy: -27.833
flat angles C4'-P-C4' energy: -19.805
flat angles P-C4'-P energy: -15.767
tors. eta vs tors. theta energy: -21.096
Dist. restrs. and SS energy: 6.968 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 27
Temperature: 0.900000
Total energy: -560.150149 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.150149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.252810 (E_RNA)
where:
Base-Base interactions energy: -399.122
where: short stacking energy: -156.807
Base-Backbone interact. energy: -0.009
local terms energy: -161.121446
where:
bonds (distance) C4'-P energy: -29.978
bonds (distance) P-C4' energy: -22.012
flat angles C4'-P-C4' energy: -32.953
flat angles P-C4'-P energy: -24.488
tors. eta vs tors. theta energy: -51.689
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: 27
Temperature: 0.950000
Total energy: -532.389033 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.389033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.735041 (E_RNA)
where:
Base-Base interactions energy: -374.672
where: short stacking energy: -143.981
Base-Backbone interact. energy: -0.263
local terms energy: -157.799281
where:
bonds (distance) C4'-P energy: -30.739
bonds (distance) P-C4' energy: -31.805
flat angles C4'-P-C4' energy: -31.040
flat angles P-C4'-P energy: -21.707
tors. eta vs tors. theta energy: -42.508
Dist. restrs. and SS energy: 0.346 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 27
Temperature: 1.000000
Total energy: -493.376535 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -493.376535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -493.801018 (E_RNA)
where:
Base-Base interactions energy: -353.765
where: short stacking energy: -135.027
Base-Backbone interact. energy: 0.617
local terms energy: -140.652340
where:
bonds (distance) C4'-P energy: -30.543
bonds (distance) P-C4' energy: -29.789
flat angles C4'-P-C4' energy: -24.913
flat angles P-C4'-P energy: -20.014
tors. eta vs tors. theta energy: -35.393
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: 2
=====================================
Write number: 27
Temperature: 1.050000
Total energy: -529.337187 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.337187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.407785 (E_RNA)
where:
Base-Base interactions energy: -381.191
where: short stacking energy: -147.169
Base-Backbone interact. energy: -0.011
local terms energy: -148.206281
where:
bonds (distance) C4'-P energy: -26.699
bonds (distance) P-C4' energy: -26.976
flat angles C4'-P-C4' energy: -29.042
flat angles P-C4'-P energy: -17.341
tors. eta vs tors. theta energy: -48.149
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: 5, replica: 8
=====================================
Write number: 27
Temperature: 1.100000
Total energy: -489.418529 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -489.418529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -490.031711 (E_RNA)
where:
Base-Base interactions energy: -341.086
where: short stacking energy: -126.545
Base-Backbone interact. energy: 0.043
local terms energy: -148.988910
where:
bonds (distance) C4'-P energy: -28.620
bonds (distance) P-C4' energy: -26.009
flat angles C4'-P-C4' energy: -35.161
flat angles P-C4'-P energy: -21.292
tors. eta vs tors. theta energy: -37.908
Dist. restrs. and SS energy: 0.613 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 27
Temperature: 1.150000
Total energy: -472.113601 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -472.113601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -475.433617 (E_RNA)
where:
Base-Base interactions energy: -335.163
where: short stacking energy: -131.231
Base-Backbone interact. energy: 0.082
local terms energy: -140.353161
where:
bonds (distance) C4'-P energy: -29.566
bonds (distance) P-C4' energy: -24.367
flat angles C4'-P-C4' energy: -32.242
flat angles P-C4'-P energy: -16.519
tors. eta vs tors. theta energy: -37.659
Dist. restrs. and SS energy: 3.320 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 27
Temperature: 1.200000
Total energy: -482.738308 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -482.738308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -483.336475 (E_RNA)
where:
Base-Base interactions energy: -350.762
where: short stacking energy: -132.687
Base-Backbone interact. energy: -0.559
local terms energy: -132.015520
where:
bonds (distance) C4'-P energy: -18.571
bonds (distance) P-C4' energy: -29.503
flat angles C4'-P-C4' energy: -27.569
flat angles P-C4'-P energy: -18.434
tors. eta vs tors. theta energy: -37.939
Dist. restrs. and SS energy: 0.598 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 27
Temperature: 1.250000
Total energy: -430.415678 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -430.415678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -435.466773 (E_RNA)
where:
Base-Base interactions energy: -304.006
where: short stacking energy: -117.001
Base-Backbone interact. energy: -0.330
local terms energy: -131.131040
where:
bonds (distance) C4'-P energy: -21.248
bonds (distance) P-C4' energy: -27.594
flat angles C4'-P-C4' energy: -25.812
flat angles P-C4'-P energy: -20.530
tors. eta vs tors. theta energy: -35.947
Dist. restrs. and SS energy: 5.051 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 27
Temperature: 1.300000
Total energy: -355.930214 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -355.930214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -371.168816 (E_RNA)
where:
Base-Base interactions energy: -260.970
where: short stacking energy: -98.184
Base-Backbone interact. energy: 0.383
local terms energy: -110.581975
where:
bonds (distance) C4'-P energy: -26.055
bonds (distance) P-C4' energy: -24.794
flat angles C4'-P-C4' energy: -25.814
flat angles P-C4'-P energy: -12.150
tors. eta vs tors. theta energy: -21.769
Dist. restrs. and SS energy: 15.239 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 27
Temperature: 1.350000
Total energy: -367.064211 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -367.064211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -375.219535 (E_RNA)
where:
Base-Base interactions energy: -271.538
where: short stacking energy: -96.384
Base-Backbone interact. energy: 0.948
local terms energy: -105.793813
where:
bonds (distance) C4'-P energy: -17.590
bonds (distance) P-C4' energy: -26.275
flat angles C4'-P-C4' energy: -23.612
flat angles P-C4'-P energy: -13.390
tors. eta vs tors. theta energy: -24.928
Dist. restrs. and SS energy: 8.155 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.164 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 28
Temperature: 0.900000
Total energy: -543.313423 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.313423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.365396 (E_RNA)
where:
Base-Base interactions energy: -391.060
where: short stacking energy: -152.258
Base-Backbone interact. energy: 0.564
local terms energy: -152.869821
where:
bonds (distance) C4'-P energy: -25.033
bonds (distance) P-C4' energy: -29.927
flat angles C4'-P-C4' energy: -31.263
flat angles P-C4'-P energy: -23.082
tors. eta vs tors. theta energy: -43.565
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: 1
=====================================
Write number: 28
Temperature: 0.950000
Total energy: -546.943529 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.943529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.293141 (E_RNA)
where:
Base-Base interactions energy: -385.002
where: short stacking energy: -151.652
Base-Backbone interact. energy: -0.014
local terms energy: -162.277382
where:
bonds (distance) C4'-P energy: -25.169
bonds (distance) P-C4' energy: -32.294
flat angles C4'-P-C4' energy: -34.282
flat angles P-C4'-P energy: -23.000
tors. eta vs tors. theta energy: -47.532
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: 28
Temperature: 1.000000
Total energy: -526.256635 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.256635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.499348 (E_RNA)
where:
Base-Base interactions energy: -382.068
where: short stacking energy: -145.951
Base-Backbone interact. energy: -0.126
local terms energy: -144.305063
where:
bonds (distance) C4'-P energy: -24.317
bonds (distance) P-C4' energy: -22.966
flat angles C4'-P-C4' energy: -31.488
flat angles P-C4'-P energy: -22.001
tors. eta vs tors. theta energy: -43.533
Dist. restrs. and SS energy: 0.243 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 28
Temperature: 1.050000
Total energy: -500.326931 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.326931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.937260 (E_RNA)
where:
Base-Base interactions energy: -356.594
where: short stacking energy: -132.796
Base-Backbone interact. energy: 0.133
local terms energy: -144.476599
where:
bonds (distance) C4'-P energy: -26.486
bonds (distance) P-C4' energy: -27.286
flat angles C4'-P-C4' energy: -29.442
flat angles P-C4'-P energy: -24.689
tors. eta vs tors. theta energy: -36.574
Dist. restrs. and SS energy: 0.610 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 28
Temperature: 1.100000
Total energy: -474.421815 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -474.421815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -477.539092 (E_RNA)
where:
Base-Base interactions energy: -338.835
where: short stacking energy: -134.028
Base-Backbone interact. energy: 3.725
local terms energy: -142.429657
where:
bonds (distance) C4'-P energy: -28.229
bonds (distance) P-C4' energy: -27.341
flat angles C4'-P-C4' energy: -29.363
flat angles P-C4'-P energy: -21.178
tors. eta vs tors. theta energy: -36.318
Dist. restrs. and SS energy: 3.117 (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: 8
=====================================
Write number: 28
Temperature: 1.150000
Total energy: -470.585496 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -470.585496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -471.617855 (E_RNA)
where:
Base-Base interactions energy: -330.454
where: short stacking energy: -124.502
Base-Backbone interact. energy: -0.158
local terms energy: -141.005952
where:
bonds (distance) C4'-P energy: -24.493
bonds (distance) P-C4' energy: -22.718
flat angles C4'-P-C4' energy: -24.575
flat angles P-C4'-P energy: -27.437
tors. eta vs tors. theta energy: -41.782
Dist. restrs. and SS energy: 1.032 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 28
Temperature: 1.200000
Total energy: -468.534117 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -468.534117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -470.267517 (E_RNA)
where:
Base-Base interactions energy: -349.438
where: short stacking energy: -134.308
Base-Backbone interact. energy: -0.365
local terms energy: -120.465154
where:
bonds (distance) C4'-P energy: -23.109
bonds (distance) P-C4' energy: -20.179
flat angles C4'-P-C4' energy: -27.293
flat angles P-C4'-P energy: -12.243
tors. eta vs tors. theta energy: -37.640
Dist. restrs. and SS energy: 1.733 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 28
Temperature: 1.250000
Total energy: -430.576262 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -430.576262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -435.294267 (E_RNA)
where:
Base-Base interactions energy: -312.708
where: short stacking energy: -112.108
Base-Backbone interact. energy: -1.733
local terms energy: -120.853107
where:
bonds (distance) C4'-P energy: -17.508
bonds (distance) P-C4' energy: -27.557
flat angles C4'-P-C4' energy: -26.746
flat angles P-C4'-P energy: -14.959
tors. eta vs tors. theta energy: -34.083
Dist. restrs. and SS energy: 4.718 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 28
Temperature: 1.300000
Total energy: -364.578197 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -364.578197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -372.909310 (E_RNA)
where:
Base-Base interactions energy: -253.384
where: short stacking energy: -88.261
Base-Backbone interact. energy: 3.288
local terms energy: -122.812649
where:
bonds (distance) C4'-P energy: -29.046
bonds (distance) P-C4' energy: -23.393
flat angles C4'-P-C4' energy: -24.770
flat angles P-C4'-P energy: -17.250
tors. eta vs tors. theta energy: -28.354
Dist. restrs. and SS energy: 8.331 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 28
Temperature: 1.350000
Total energy: -373.624872 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -373.624872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -376.150898 (E_RNA)
where:
Base-Base interactions energy: -282.816
where: short stacking energy: -101.903
Base-Backbone interact. energy: 4.337
local terms energy: -97.671246
where:
bonds (distance) C4'-P energy: -14.978
bonds (distance) P-C4' energy: -14.386
flat angles C4'-P-C4' energy: -20.220
flat angles P-C4'-P energy: -21.193
tors. eta vs tors. theta energy: -26.895
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: 1, replica: 6
=====================================
Write number: 29
Temperature: 0.900000
Total energy: -545.042141 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.042141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.200983 (E_RNA)
where:
Base-Base interactions energy: -391.743
where: short stacking energy: -153.168
Base-Backbone interact. energy: -0.223
local terms energy: -153.346837
where:
bonds (distance) C4'-P energy: -24.192
bonds (distance) P-C4' energy: -30.504
flat angles C4'-P-C4' energy: -31.061
flat angles P-C4'-P energy: -23.951
tors. eta vs tors. theta energy: -43.638
Dist. restrs. and SS energy: 0.159 (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: 1
=====================================
Write number: 29
Temperature: 0.950000
Total energy: -550.721900 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.721900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.116406 (E_RNA)
where:
Base-Base interactions energy: -395.422
where: short stacking energy: -159.150
Base-Backbone interact. energy: -0.016
local terms energy: -155.677792
where:
bonds (distance) C4'-P energy: -23.406
bonds (distance) P-C4' energy: -25.954
flat angles C4'-P-C4' energy: -34.576
flat angles P-C4'-P energy: -23.982
tors. eta vs tors. theta energy: -47.761
Dist. restrs. and SS energy: 0.395 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 29
Temperature: 1.000000
Total energy: -530.486777 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.486777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.860921 (E_RNA)
where:
Base-Base interactions energy: -380.107
where: short stacking energy: -148.675
Base-Backbone interact. energy: -0.040
local terms energy: -150.714316
where:
bonds (distance) C4'-P energy: -28.068
bonds (distance) P-C4' energy: -26.351
flat angles C4'-P-C4' energy: -29.330
flat angles P-C4'-P energy: -23.232
tors. eta vs tors. theta energy: -43.733
Dist. restrs. and SS energy: 0.374 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 29
Temperature: 1.050000
Total energy: -504.529737 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.529737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.959866 (E_RNA)
where:
Base-Base interactions energy: -368.588
where: short stacking energy: -142.290
Base-Backbone interact. energy: 6.500
local terms energy: -145.871307
where:
bonds (distance) C4'-P energy: -23.875
bonds (distance) P-C4' energy: -24.801
flat angles C4'-P-C4' energy: -33.791
flat angles P-C4'-P energy: -24.004
tors. eta vs tors. theta energy: -39.400
Dist. restrs. and SS energy: 3.430 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 29
Temperature: 1.100000
Total energy: -470.587952 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -470.587952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -471.850963 (E_RNA)
where:
Base-Base interactions energy: -343.066
where: short stacking energy: -124.251
Base-Backbone interact. energy: 4.091
local terms energy: -132.875423
where:
bonds (distance) C4'-P energy: -27.399
bonds (distance) P-C4' energy: -31.980
flat angles C4'-P-C4' energy: -26.763
flat angles P-C4'-P energy: -15.018
tors. eta vs tors. theta energy: -31.716
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: 6, replica: 7
=====================================
Write number: 29
Temperature: 1.150000
Total energy: -480.405783 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -480.405783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -480.844972 (E_RNA)
where:
Base-Base interactions energy: -342.343
where: short stacking energy: -117.962
Base-Backbone interact. energy: -0.932
local terms energy: -137.569859
where:
bonds (distance) C4'-P energy: -29.434
bonds (distance) P-C4' energy: -26.964
flat angles C4'-P-C4' energy: -28.942
flat angles P-C4'-P energy: -20.644
tors. eta vs tors. theta energy: -31.586
Dist. restrs. and SS energy: 0.439 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 29
Temperature: 1.200000
Total energy: -486.017136 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -486.017136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -486.288897 (E_RNA)
where:
Base-Base interactions energy: -359.916
where: short stacking energy: -131.478
Base-Backbone interact. energy: 0.681
local terms energy: -127.053928
where:
bonds (distance) C4'-P energy: -24.635
bonds (distance) P-C4' energy: -20.051
flat angles C4'-P-C4' energy: -28.829
flat angles P-C4'-P energy: -19.198
tors. eta vs tors. theta energy: -34.341
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: 3
=====================================
Write number: 29
Temperature: 1.250000
Total energy: -376.876135 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -376.876135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -389.349758 (E_RNA)
where:
Base-Base interactions energy: -263.951
where: short stacking energy: -108.979
Base-Backbone interact. energy: -0.450
local terms energy: -124.948759
where:
bonds (distance) C4'-P energy: -27.925
bonds (distance) P-C4' energy: -21.386
flat angles C4'-P-C4' energy: -26.953
flat angles P-C4'-P energy: -21.249
tors. eta vs tors. theta energy: -27.436
Dist. restrs. and SS energy: 12.474 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 29
Temperature: 1.300000
Total energy: -410.794965 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -410.794965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -417.856333 (E_RNA)
where:
Base-Base interactions energy: -292.844
where: short stacking energy: -107.141
Base-Backbone interact. energy: -0.686
local terms energy: -124.326123
where:
bonds (distance) C4'-P energy: -21.336
bonds (distance) P-C4' energy: -24.809
flat angles C4'-P-C4' energy: -29.025
flat angles P-C4'-P energy: -21.612
tors. eta vs tors. theta energy: -27.544
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: 10, replica: 5
=====================================
Write number: 29
Temperature: 1.350000
Total energy: -370.239127 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -370.239127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -378.543085 (E_RNA)
where:
Base-Base interactions energy: -261.242
where: short stacking energy: -94.878
Base-Backbone interact. energy: 0.197
local terms energy: -117.497636
where:
bonds (distance) C4'-P energy: -24.468
bonds (distance) P-C4' energy: -25.315
flat angles C4'-P-C4' energy: -24.204
flat angles P-C4'-P energy: -17.727
tors. eta vs tors. theta energy: -25.784
Dist. restrs. and SS energy: 8.304 (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: 1
=====================================
Write number: 30
Temperature: 0.900000
Total energy: -561.341719 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.341719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.428192 (E_RNA)
where:
Base-Base interactions energy: -399.348
where: short stacking energy: -155.413
Base-Backbone interact. energy: -0.000
local terms energy: -162.080059
where:
bonds (distance) C4'-P energy: -25.525
bonds (distance) P-C4' energy: -29.604
flat angles C4'-P-C4' energy: -29.627
flat angles P-C4'-P energy: -28.009
tors. eta vs tors. theta energy: -49.315
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: 2, replica: 6
=====================================
Write number: 30
Temperature: 0.950000
Total energy: -532.361058 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.361058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.404813 (E_RNA)
where:
Base-Base interactions energy: -374.650
where: short stacking energy: -144.443
Base-Backbone interact. energy: -0.403
local terms energy: -157.352329
where:
bonds (distance) C4'-P energy: -27.482
bonds (distance) P-C4' energy: -29.539
flat angles C4'-P-C4' energy: -33.443
flat angles P-C4'-P energy: -22.110
tors. eta vs tors. theta energy: -44.779
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: 2
=====================================
Write number: 30
Temperature: 1.000000
Total energy: -535.718318 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.718318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.945088 (E_RNA)
where:
Base-Base interactions energy: -389.274
where: short stacking energy: -152.267
Base-Backbone interact. energy: -0.005
local terms energy: -146.666112
where:
bonds (distance) C4'-P energy: -27.329
bonds (distance) P-C4' energy: -28.650
flat angles C4'-P-C4' energy: -28.872
flat angles P-C4'-P energy: -17.236
tors. eta vs tors. theta energy: -44.580
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: 10
=====================================
Write number: 30
Temperature: 1.050000
Total energy: -496.302658 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -496.302658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -497.296803 (E_RNA)
where:
Base-Base interactions energy: -350.289
where: short stacking energy: -127.802
Base-Backbone interact. energy: 1.050
local terms energy: -148.057509
where:
bonds (distance) C4'-P energy: -31.335
bonds (distance) P-C4' energy: -31.420
flat angles C4'-P-C4' energy: -31.468
flat angles P-C4'-P energy: -17.993
tors. eta vs tors. theta energy: -35.841
Dist. restrs. and SS energy: 0.994 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 30
Temperature: 1.100000
Total energy: -491.032061 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -491.032061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -491.266156 (E_RNA)
where:
Base-Base interactions energy: -363.999
where: short stacking energy: -132.336
Base-Backbone interact. energy: 1.489
local terms energy: -128.756375
where:
bonds (distance) C4'-P energy: -15.058
bonds (distance) P-C4' energy: -24.837
flat angles C4'-P-C4' energy: -31.638
flat angles P-C4'-P energy: -21.422
tors. eta vs tors. theta energy: -35.801
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: 4
=====================================
Write number: 30
Temperature: 1.150000
Total energy: -451.382606 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -451.382606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -453.834878 (E_RNA)
where:
Base-Base interactions energy: -328.990
where: short stacking energy: -125.327
Base-Backbone interact. energy: 1.766
local terms energy: -126.610914
where:
bonds (distance) C4'-P energy: -19.736
bonds (distance) P-C4' energy: -23.145
flat angles C4'-P-C4' energy: -28.908
flat angles P-C4'-P energy: -20.183
tors. eta vs tors. theta energy: -34.639
Dist. restrs. and SS energy: 2.452 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 30
Temperature: 1.200000
Total energy: -485.769508 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -485.769508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -486.418055 (E_RNA)
where:
Base-Base interactions energy: -354.456
where: short stacking energy: -126.741
Base-Backbone interact. energy: 1.355
local terms energy: -133.317315
where:
bonds (distance) C4'-P energy: -22.632
bonds (distance) P-C4' energy: -29.998
flat angles C4'-P-C4' energy: -25.660
flat angles P-C4'-P energy: -17.752
tors. eta vs tors. theta energy: -37.276
Dist. restrs. and SS energy: 0.649 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 30
Temperature: 1.250000
Total energy: -387.033475 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -387.033475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -398.201003 (E_RNA)
where:
Base-Base interactions energy: -279.283
where: short stacking energy: -102.865
Base-Backbone interact. energy: 0.037
local terms energy: -119.578270
where:
bonds (distance) C4'-P energy: -28.846
bonds (distance) P-C4' energy: -24.759
flat angles C4'-P-C4' energy: -29.565
flat angles P-C4'-P energy: -11.323
tors. eta vs tors. theta energy: -25.085
Dist. restrs. and SS energy: 11.168 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.623 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 30
Temperature: 1.300000
Total energy: -409.694247 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -409.694247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -415.605099 (E_RNA)
where:
Base-Base interactions energy: -304.794
where: short stacking energy: -109.777
Base-Backbone interact. energy: -0.249
local terms energy: -110.562144
where:
bonds (distance) C4'-P energy: -21.656
bonds (distance) P-C4' energy: -19.160
flat angles C4'-P-C4' energy: -22.652
flat angles P-C4'-P energy: -12.274
tors. eta vs tors. theta energy: -34.820
Dist. restrs. and SS energy: 5.911 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 30
Temperature: 1.350000
Total energy: -366.918390 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -366.918390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -371.208342 (E_RNA)
where:
Base-Base interactions energy: -255.948
where: short stacking energy: -94.665
Base-Backbone interact. energy: 0.628
local terms energy: -115.888582
where:
bonds (distance) C4'-P energy: -25.693
bonds (distance) P-C4' energy: -27.135
flat angles C4'-P-C4' energy: -28.029
flat angles P-C4'-P energy: -14.357
tors. eta vs tors. theta energy: -20.675
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: 1
=====================================
Write number: 31
Temperature: 0.900000
Total energy: -565.353007 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.353007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.401733 (E_RNA)
where:
Base-Base interactions energy: -400.401
where: short stacking energy: -157.894
Base-Backbone interact. energy: -0.044
local terms energy: -164.956581
where:
bonds (distance) C4'-P energy: -29.153
bonds (distance) P-C4' energy: -29.072
flat angles C4'-P-C4' energy: -31.912
flat angles P-C4'-P energy: -26.908
tors. eta vs tors. theta energy: -47.911
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: 2
=====================================
Write number: 31
Temperature: 0.950000
Total energy: -554.020280 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.020280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.249068 (E_RNA)
where:
Base-Base interactions energy: -388.883
where: short stacking energy: -155.703
Base-Backbone interact. energy: -0.005
local terms energy: -165.360225
where:
bonds (distance) C4'-P energy: -30.735
bonds (distance) P-C4' energy: -27.323
flat angles C4'-P-C4' energy: -31.820
flat angles P-C4'-P energy: -25.335
tors. eta vs tors. theta energy: -50.147
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: 31
Temperature: 1.000000
Total energy: -531.104316 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.104316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.307037 (E_RNA)
where:
Base-Base interactions energy: -370.913
where: short stacking energy: -144.886
Base-Backbone interact. energy: -0.350
local terms energy: -160.043984
where:
bonds (distance) C4'-P energy: -26.347
bonds (distance) P-C4' energy: -31.132
flat angles C4'-P-C4' energy: -33.142
flat angles P-C4'-P energy: -24.105
tors. eta vs tors. theta energy: -45.319
Dist. restrs. and SS energy: 0.203 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 31
Temperature: 1.050000
Total energy: -491.243741 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -491.243741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -492.307934 (E_RNA)
where:
Base-Base interactions energy: -347.907
where: short stacking energy: -128.006
Base-Backbone interact. energy: 2.118
local terms energy: -146.518930
where:
bonds (distance) C4'-P energy: -32.696
bonds (distance) P-C4' energy: -24.555
flat angles C4'-P-C4' energy: -29.840
flat angles P-C4'-P energy: -22.383
tors. eta vs tors. theta energy: -37.045
Dist. restrs. and SS energy: 1.064 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 31
Temperature: 1.100000
Total energy: -475.163162 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -475.163162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -476.702499 (E_RNA)
where:
Base-Base interactions energy: -348.242
where: short stacking energy: -119.218
Base-Backbone interact. energy: -0.251
local terms energy: -128.209619
where:
bonds (distance) C4'-P energy: -23.266
bonds (distance) P-C4' energy: -27.659
flat angles C4'-P-C4' energy: -27.095
flat angles P-C4'-P energy: -13.582
tors. eta vs tors. theta energy: -36.608
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: 6, replica: 8
=====================================
Write number: 31
Temperature: 1.150000
Total energy: -467.361517 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -467.361517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -468.050959 (E_RNA)
where:
Base-Base interactions energy: -353.696
where: short stacking energy: -133.281
Base-Backbone interact. energy: 0.424
local terms energy: -114.778693
where:
bonds (distance) C4'-P energy: -14.390
bonds (distance) P-C4' energy: -19.650
flat angles C4'-P-C4' energy: -29.554
flat angles P-C4'-P energy: -17.243
tors. eta vs tors. theta energy: -33.942
Dist. restrs. and SS energy: 0.689 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 31
Temperature: 1.200000
Total energy: -415.189569 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -415.189569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -418.790844 (E_RNA)
where:
Base-Base interactions energy: -300.545
where: short stacking energy: -122.721
Base-Backbone interact. energy: 1.992
local terms energy: -120.238229
where:
bonds (distance) C4'-P energy: -26.985
bonds (distance) P-C4' energy: -23.958
flat angles C4'-P-C4' energy: -24.112
flat angles P-C4'-P energy: -11.458
tors. eta vs tors. theta energy: -33.725
Dist. restrs. and SS energy: 3.601 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 31
Temperature: 1.250000
Total energy: -418.835552 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -418.835552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -421.744555 (E_RNA)
where:
Base-Base interactions energy: -309.049
where: short stacking energy: -114.450
Base-Backbone interact. energy: -1.958
local terms energy: -110.737447
where:
bonds (distance) C4'-P energy: -17.041
bonds (distance) P-C4' energy: -21.559
flat angles C4'-P-C4' energy: -27.375
flat angles P-C4'-P energy: -14.000
tors. eta vs tors. theta energy: -30.763
Dist. restrs. and SS energy: 2.909 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 31
Temperature: 1.300000
Total energy: -345.398308 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -345.398308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -355.733591 (E_RNA)
where:
Base-Base interactions energy: -251.875
where: short stacking energy: -91.797
Base-Backbone interact. energy: -0.452
local terms energy: -103.407072
where:
bonds (distance) C4'-P energy: -25.509
bonds (distance) P-C4' energy: -18.786
flat angles C4'-P-C4' energy: -24.861
flat angles P-C4'-P energy: -16.292
tors. eta vs tors. theta energy: -17.959
Dist. restrs. and SS energy: 10.335 (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: 31
Temperature: 1.350000
Total energy: -363.535148 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -363.535148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -366.931661 (E_RNA)
where:
Base-Base interactions energy: -281.338
where: short stacking energy: -106.930
Base-Backbone interact. energy: 4.020
local terms energy: -89.614151
where:
bonds (distance) C4'-P energy: -14.767
bonds (distance) P-C4' energy: -23.789
flat angles C4'-P-C4' energy: -22.363
flat angles P-C4'-P energy: -8.134
tors. eta vs tors. theta energy: -20.561
Dist. restrs. and SS energy: 3.397 (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: 2
=====================================
Write number: 32
Temperature: 0.900000
Total energy: -558.255104 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.255104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.411495 (E_RNA)
where:
Base-Base interactions energy: -400.556
where: short stacking energy: -158.210
Base-Backbone interact. energy: -0.002
local terms energy: -157.853096
where:
bonds (distance) C4'-P energy: -20.439
bonds (distance) P-C4' energy: -33.127
flat angles C4'-P-C4' energy: -30.171
flat angles P-C4'-P energy: -27.718
tors. eta vs tors. theta energy: -46.398
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: 1
=====================================
Write number: 32
Temperature: 0.950000
Total energy: -559.549339 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.549339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.786675 (E_RNA)
where:
Base-Base interactions energy: -401.670
where: short stacking energy: -160.817
Base-Backbone interact. energy: -0.001
local terms energy: -158.115177
where:
bonds (distance) C4'-P energy: -23.473
bonds (distance) P-C4' energy: -32.261
flat angles C4'-P-C4' energy: -30.080
flat angles P-C4'-P energy: -22.587
tors. eta vs tors. theta energy: -49.714
Dist. restrs. and SS energy: 0.237 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 32
Temperature: 1.000000
Total energy: -532.192151 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.192151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.620290 (E_RNA)
where:
Base-Base interactions energy: -374.536
where: short stacking energy: -143.427
Base-Backbone interact. energy: -0.527
local terms energy: -159.409556
where:
bonds (distance) C4'-P energy: -29.724
bonds (distance) P-C4' energy: -31.548
flat angles C4'-P-C4' energy: -29.217
flat angles P-C4'-P energy: -23.903
tors. eta vs tors. theta energy: -45.019
Dist. restrs. and SS energy: 0.428 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.852 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 32
Temperature: 1.050000
Total energy: -490.437898 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -490.437898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -491.971251 (E_RNA)
where:
Base-Base interactions energy: -355.649
where: short stacking energy: -131.687
Base-Backbone interact. energy: 1.408
local terms energy: -137.729780
where:
bonds (distance) C4'-P energy: -21.785
bonds (distance) P-C4' energy: -29.944
flat angles C4'-P-C4' energy: -30.012
flat angles P-C4'-P energy: -21.684
tors. eta vs tors. theta energy: -34.306
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: 5, replica: 8
=====================================
Write number: 32
Temperature: 1.100000
Total energy: -483.063050 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -483.063050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -484.765741 (E_RNA)
where:
Base-Base interactions energy: -349.942
where: short stacking energy: -129.343
Base-Backbone interact. energy: 0.637
local terms energy: -135.460478
where:
bonds (distance) C4'-P energy: -20.919
bonds (distance) P-C4' energy: -27.660
flat angles C4'-P-C4' energy: -25.851
flat angles P-C4'-P energy: -23.701
tors. eta vs tors. theta energy: -37.329
Dist. restrs. and SS energy: 1.703 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 32
Temperature: 1.150000
Total energy: -466.233789 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -466.233789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -467.672876 (E_RNA)
where:
Base-Base interactions energy: -337.502
where: short stacking energy: -128.384
Base-Backbone interact. energy: 2.870
local terms energy: -133.040788
where:
bonds (distance) C4'-P energy: -20.911
bonds (distance) P-C4' energy: -29.534
flat angles C4'-P-C4' energy: -30.329
flat angles P-C4'-P energy: -17.093
tors. eta vs tors. theta energy: -35.173
Dist. restrs. and SS energy: 1.439 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 32
Temperature: 1.200000
Total energy: -437.740604 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -437.740604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -443.605880 (E_RNA)
where:
Base-Base interactions energy: -315.506
where: short stacking energy: -118.852
Base-Backbone interact. energy: 1.296
local terms energy: -129.395928
where:
bonds (distance) C4'-P energy: -23.087
bonds (distance) P-C4' energy: -29.839
flat angles C4'-P-C4' energy: -29.365
flat angles P-C4'-P energy: -11.207
tors. eta vs tors. theta energy: -35.897
Dist. restrs. and SS energy: 5.865 (S_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: 32
Temperature: 1.250000
Total energy: -431.275060 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -431.275060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -433.107259 (E_RNA)
where:
Base-Base interactions energy: -313.504
where: short stacking energy: -117.249
Base-Backbone interact. energy: -0.709
local terms energy: -118.894094
where:
bonds (distance) C4'-P energy: -19.185
bonds (distance) P-C4' energy: -21.213
flat angles C4'-P-C4' energy: -27.967
flat angles P-C4'-P energy: -16.823
tors. eta vs tors. theta energy: -33.707
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: 9, replica: 5
=====================================
Write number: 32
Temperature: 1.300000
Total energy: -376.572629 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -376.572629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -381.640617 (E_RNA)
where:
Base-Base interactions energy: -293.515
where: short stacking energy: -106.204
Base-Backbone interact. energy: 8.848
local terms energy: -96.973336
where:
bonds (distance) C4'-P energy: -22.988
bonds (distance) P-C4' energy: -18.183
flat angles C4'-P-C4' energy: -19.236
flat angles P-C4'-P energy: -12.933
tors. eta vs tors. theta energy: -23.633
Dist. restrs. and SS energy: 5.068 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 32
Temperature: 1.350000
Total energy: -317.712557 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -317.712557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -329.986837 (E_RNA)
where:
Base-Base interactions energy: -230.434
where: short stacking energy: -88.915
Base-Backbone interact. energy: 0.399
local terms energy: -99.951210
where:
bonds (distance) C4'-P energy: -19.087
bonds (distance) P-C4' energy: -20.448
flat angles C4'-P-C4' energy: -29.312
flat angles P-C4'-P energy: -10.196
tors. eta vs tors. theta energy: -20.908
Dist. restrs. and SS energy: 12.274 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 33
Temperature: 0.900000
Total energy: -548.861025 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.861025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.407529 (E_RNA)
where:
Base-Base interactions energy: -397.425
where: short stacking energy: -158.041
Base-Backbone interact. energy: -0.070
local terms energy: -151.912793
where:
bonds (distance) C4'-P energy: -20.297
bonds (distance) P-C4' energy: -28.339
flat angles C4'-P-C4' energy: -31.370
flat angles P-C4'-P energy: -24.916
tors. eta vs tors. theta energy: -46.990
Dist. restrs. and SS energy: 0.547 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 33
Temperature: 0.950000
Total energy: -537.009299 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.009299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.220760 (E_RNA)
where:
Base-Base interactions energy: -383.170
where: short stacking energy: -146.398
Base-Backbone interact. energy: -0.087
local terms energy: -153.963500
where:
bonds (distance) C4'-P energy: -27.729
bonds (distance) P-C4' energy: -30.237
flat angles C4'-P-C4' energy: -32.132
flat angles P-C4'-P energy: -16.173
tors. eta vs tors. theta energy: -47.692
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: 1
=====================================
Write number: 33
Temperature: 1.000000
Total energy: -540.970289 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.970289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.108558 (E_RNA)
where:
Base-Base interactions energy: -388.647
where: short stacking energy: -151.954
Base-Backbone interact. energy: -0.003
local terms energy: -152.458276
where:
bonds (distance) C4'-P energy: -28.200
bonds (distance) P-C4' energy: -27.386
flat angles C4'-P-C4' energy: -31.479
flat angles P-C4'-P energy: -19.609
tors. eta vs tors. theta energy: -45.785
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: 33
Temperature: 1.050000
Total energy: -485.731988 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -485.731988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -486.095324 (E_RNA)
where:
Base-Base interactions energy: -358.302
where: short stacking energy: -131.559
Base-Backbone interact. energy: -1.168
local terms energy: -126.625106
where:
bonds (distance) C4'-P energy: -19.028
bonds (distance) P-C4' energy: -19.919
flat angles C4'-P-C4' energy: -29.464
flat angles P-C4'-P energy: -23.129
tors. eta vs tors. theta energy: -35.086
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: 8
=====================================
Write number: 33
Temperature: 1.100000
Total energy: -488.886746 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -488.886746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -489.197215 (E_RNA)
where:
Base-Base interactions energy: -349.271
where: short stacking energy: -129.184
Base-Backbone interact. energy: -1.812
local terms energy: -138.114148
where:
bonds (distance) C4'-P energy: -21.574
bonds (distance) P-C4' energy: -25.751
flat angles C4'-P-C4' energy: -32.538
flat angles P-C4'-P energy: -22.124
tors. eta vs tors. theta energy: -36.127
Dist. restrs. and SS energy: 0.310 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 33
Temperature: 1.150000
Total energy: -428.610913 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -428.610913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -434.933100 (E_RNA)
where:
Base-Base interactions energy: -304.791
where: short stacking energy: -111.548
Base-Backbone interact. energy: -0.182
local terms energy: -129.959626
where:
bonds (distance) C4'-P energy: -26.786
bonds (distance) P-C4' energy: -28.733
flat angles C4'-P-C4' energy: -29.657
flat angles P-C4'-P energy: -16.422
tors. eta vs tors. theta energy: -28.363
Dist. restrs. and SS energy: 6.322 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 33
Temperature: 1.200000
Total energy: -456.137897 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -456.137897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -458.268881 (E_RNA)
where:
Base-Base interactions energy: -324.303
where: short stacking energy: -121.760
Base-Backbone interact. energy: 1.176
local terms energy: -135.141763
where:
bonds (distance) C4'-P energy: -29.429
bonds (distance) P-C4' energy: -26.660
flat angles C4'-P-C4' energy: -33.517
flat angles P-C4'-P energy: -11.681
tors. eta vs tors. theta energy: -33.855
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: 8, replica: 4
=====================================
Write number: 33
Temperature: 1.250000
Total energy: -439.292451 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -439.292451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -442.113420 (E_RNA)
where:
Base-Base interactions energy: -322.403
where: short stacking energy: -128.352
Base-Backbone interact. energy: 0.854
local terms energy: -120.564100
where:
bonds (distance) C4'-P energy: -25.127
bonds (distance) P-C4' energy: -20.843
flat angles C4'-P-C4' energy: -26.360
flat angles P-C4'-P energy: -12.311
tors. eta vs tors. theta energy: -35.923
Dist. restrs. and SS energy: 2.821 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 33
Temperature: 1.300000
Total energy: -355.154087 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -355.154087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -359.037512 (E_RNA)
where:
Base-Base interactions energy: -255.907
where: short stacking energy: -93.888
Base-Backbone interact. energy: -0.292
local terms energy: -102.838109
where:
bonds (distance) C4'-P energy: -21.046
bonds (distance) P-C4' energy: -27.540
flat angles C4'-P-C4' energy: -23.906
flat angles P-C4'-P energy: -11.421
tors. eta vs tors. theta energy: -18.925
Dist. restrs. and SS energy: 3.883 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 33
Temperature: 1.350000
Total energy: -334.180889 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -334.180889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -339.043019 (E_RNA)
where:
Base-Base interactions energy: -237.088
where: short stacking energy: -86.416
Base-Backbone interact. energy: -0.125
local terms energy: -101.830502
where:
bonds (distance) C4'-P energy: -15.703
bonds (distance) P-C4' energy: -22.075
flat angles C4'-P-C4' energy: -26.859
flat angles P-C4'-P energy: -15.134
tors. eta vs tors. theta energy: -22.060
Dist. restrs. and SS energy: 4.862 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 34
Temperature: 0.900000
Total energy: -549.970614 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.970614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.973218 (E_RNA)
where:
Base-Base interactions energy: -388.780
where: short stacking energy: -151.979
Base-Backbone interact. energy: -0.677
local terms energy: -160.613932
where:
bonds (distance) C4'-P energy: -27.979
bonds (distance) P-C4' energy: -31.527
flat angles C4'-P-C4' energy: -31.600
flat angles P-C4'-P energy: -25.155
tors. eta vs tors. theta energy: -44.353
Dist. restrs. and SS energy: 0.003 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.098 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 34
Temperature: 0.950000
Total energy: -544.384370 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.384370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.712527 (E_RNA)
where:
Base-Base interactions energy: -392.631
where: short stacking energy: -154.263
Base-Backbone interact. energy: -0.241
local terms energy: -151.841023
where:
bonds (distance) C4'-P energy: -26.815
bonds (distance) P-C4' energy: -29.336
flat angles C4'-P-C4' energy: -28.642
flat angles P-C4'-P energy: -21.339
tors. eta vs tors. theta energy: -45.709
Dist. restrs. and SS energy: 0.328 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 34
Temperature: 1.000000
Total energy: -544.614998 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.614998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.654638 (E_RNA)
where:
Base-Base interactions energy: -388.843
where: short stacking energy: -147.104
Base-Backbone interact. energy: -0.014
local terms energy: -155.797167
where:
bonds (distance) C4'-P energy: -28.917
bonds (distance) P-C4' energy: -30.615
flat angles C4'-P-C4' energy: -26.481
flat angles P-C4'-P energy: -21.705
tors. eta vs tors. theta energy: -48.080
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: 4, replica: 7
=====================================
Write number: 34
Temperature: 1.050000
Total energy: -493.967883 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -493.967883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -494.353875 (E_RNA)
where:
Base-Base interactions energy: -358.739
where: short stacking energy: -132.014
Base-Backbone interact. energy: 0.697
local terms energy: -136.312278
where:
bonds (distance) C4'-P energy: -19.813
bonds (distance) P-C4' energy: -31.950
flat angles C4'-P-C4' energy: -27.196
flat angles P-C4'-P energy: -21.338
tors. eta vs tors. theta energy: -36.016
Dist. restrs. and SS energy: 0.386 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 34
Temperature: 1.100000
Total energy: -493.765112 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -493.765112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -495.056136 (E_RNA)
where:
Base-Base interactions energy: -355.452
where: short stacking energy: -137.770
Base-Backbone interact. energy: -0.500
local terms energy: -139.104080
where:
bonds (distance) C4'-P energy: -23.104
bonds (distance) P-C4' energy: -26.754
flat angles C4'-P-C4' energy: -28.272
flat angles P-C4'-P energy: -22.438
tors. eta vs tors. theta energy: -38.536
Dist. restrs. and SS energy: 1.291 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 34
Temperature: 1.150000
Total energy: -425.384031 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -425.384031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -431.002185 (E_RNA)
where:
Base-Base interactions energy: -302.521
where: short stacking energy: -107.868
Base-Backbone interact. energy: -0.215
local terms energy: -128.266334
where:
bonds (distance) C4'-P energy: -18.280
bonds (distance) P-C4' energy: -30.042
flat angles C4'-P-C4' energy: -29.395
flat angles P-C4'-P energy: -17.379
tors. eta vs tors. theta energy: -33.171
Dist. restrs. and SS energy: 5.618 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 34
Temperature: 1.200000
Total energy: -445.072951 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -445.072951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -448.657115 (E_RNA)
where:
Base-Base interactions energy: -316.985
where: short stacking energy: -117.691
Base-Backbone interact. energy: 1.307
local terms energy: -132.978899
where:
bonds (distance) C4'-P energy: -19.958
bonds (distance) P-C4' energy: -23.961
flat angles C4'-P-C4' energy: -32.983
flat angles P-C4'-P energy: -22.079
tors. eta vs tors. theta energy: -33.998
Dist. restrs. and SS energy: 3.584 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 34
Temperature: 1.250000
Total energy: -447.144323 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -447.144323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -448.443485 (E_RNA)
where:
Base-Base interactions energy: -332.340
where: short stacking energy: -123.555
Base-Backbone interact. energy: -0.829
local terms energy: -115.274442
where:
bonds (distance) C4'-P energy: -13.459
bonds (distance) P-C4' energy: -24.521
flat angles C4'-P-C4' energy: -25.517
flat angles P-C4'-P energy: -15.487
tors. eta vs tors. theta energy: -36.290
Dist. restrs. and SS energy: 1.299 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 34
Temperature: 1.300000
Total energy: -386.619723 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -386.619723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -391.785330 (E_RNA)
where:
Base-Base interactions energy: -286.501
where: short stacking energy: -103.032
Base-Backbone interact. energy: 3.059
local terms energy: -108.343667
where:
bonds (distance) C4'-P energy: -19.153
bonds (distance) P-C4' energy: -24.988
flat angles C4'-P-C4' energy: -25.256
flat angles P-C4'-P energy: -19.328
tors. eta vs tors. theta energy: -19.619
Dist. restrs. and SS energy: 5.166 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 34
Temperature: 1.350000
Total energy: -347.219716 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -347.219716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -355.574731 (E_RNA)
where:
Base-Base interactions energy: -250.681
where: short stacking energy: -93.980
Base-Backbone interact. energy: -0.791
local terms energy: -104.102132
where:
bonds (distance) C4'-P energy: -17.257
bonds (distance) P-C4' energy: -18.415
flat angles C4'-P-C4' energy: -25.969
flat angles P-C4'-P energy: -16.183
tors. eta vs tors. theta energy: -26.279
Dist. restrs. and SS energy: 8.355 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 35
Temperature: 0.900000
Total energy: -549.271697 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.271697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.688992 (E_RNA)
where:
Base-Base interactions energy: -389.919
where: short stacking energy: -150.686
Base-Backbone interact. energy: -0.292
local terms energy: -159.478217
where:
bonds (distance) C4'-P energy: -31.038
bonds (distance) P-C4' energy: -29.827
flat angles C4'-P-C4' energy: -31.368
flat angles P-C4'-P energy: -22.090
tors. eta vs tors. theta energy: -45.155
Dist. restrs. and SS energy: 0.417 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 35
Temperature: 0.950000
Total energy: -552.764008 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.764008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.976413 (E_RNA)
where:
Base-Base interactions energy: -398.800
where: short stacking energy: -159.002
Base-Backbone interact. energy: -0.001
local terms energy: -154.175906
where:
bonds (distance) C4'-P energy: -23.481
bonds (distance) P-C4' energy: -28.450
flat angles C4'-P-C4' energy: -29.686
flat angles P-C4'-P energy: -24.832
tors. eta vs tors. theta energy: -47.728
Dist. restrs. and SS energy: 0.212 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 35
Temperature: 1.000000
Total energy: -550.021284 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.021284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.281077 (E_RNA)
where:
Base-Base interactions energy: -392.038
where: short stacking energy: -158.704
Base-Backbone interact. energy: -0.001
local terms energy: -158.242626
where:
bonds (distance) C4'-P energy: -24.658
bonds (distance) P-C4' energy: -29.417
flat angles C4'-P-C4' energy: -34.788
flat angles P-C4'-P energy: -21.591
tors. eta vs tors. theta energy: -47.789
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: 35
Temperature: 1.050000
Total energy: -503.990804 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.990804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.262163 (E_RNA)
where:
Base-Base interactions energy: -367.464
where: short stacking energy: -140.927
Base-Backbone interact. energy: -0.246
local terms energy: -136.552554
where:
bonds (distance) C4'-P energy: -25.904
bonds (distance) P-C4' energy: -21.926
flat angles C4'-P-C4' energy: -30.721
flat angles P-C4'-P energy: -19.243
tors. eta vs tors. theta energy: -38.759
Dist. restrs. and SS energy: 0.271 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 35
Temperature: 1.100000
Total energy: -492.002628 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -492.002628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -492.799722 (E_RNA)
where:
Base-Base interactions energy: -354.697
where: short stacking energy: -128.991
Base-Backbone interact. energy: -0.615
local terms energy: -137.487360
where:
bonds (distance) C4'-P energy: -21.635
bonds (distance) P-C4' energy: -22.821
flat angles C4'-P-C4' energy: -32.689
flat angles P-C4'-P energy: -20.024
tors. eta vs tors. theta energy: -40.320
Dist. restrs. and SS energy: 0.797 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 35
Temperature: 1.150000
Total energy: -449.305278 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -449.305278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -450.990029 (E_RNA)
where:
Base-Base interactions energy: -328.274
where: short stacking energy: -120.909
Base-Backbone interact. energy: -0.321
local terms energy: -122.394820
where:
bonds (distance) C4'-P energy: -17.599
bonds (distance) P-C4' energy: -27.546
flat angles C4'-P-C4' energy: -28.605
flat angles P-C4'-P energy: -15.851
tors. eta vs tors. theta energy: -32.794
Dist. restrs. and SS energy: 1.685 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 35
Temperature: 1.200000
Total energy: -422.057473 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -422.057473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -429.998199 (E_RNA)
where:
Base-Base interactions energy: -301.085
where: short stacking energy: -110.310
Base-Backbone interact. energy: -0.261
local terms energy: -128.652699
where:
bonds (distance) C4'-P energy: -25.159
bonds (distance) P-C4' energy: -24.471
flat angles C4'-P-C4' energy: -28.925
flat angles P-C4'-P energy: -17.181
tors. eta vs tors. theta energy: -32.917
Dist. restrs. and SS energy: 7.941 (S_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: 35
Temperature: 1.250000
Total energy: -381.447645 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -381.447645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -387.458429 (E_RNA)
where:
Base-Base interactions energy: -270.200
where: short stacking energy: -92.645
Base-Backbone interact. energy: 0.595
local terms energy: -117.853670
where:
bonds (distance) C4'-P energy: -23.956
bonds (distance) P-C4' energy: -30.642
flat angles C4'-P-C4' energy: -24.069
flat angles P-C4'-P energy: -16.791
tors. eta vs tors. theta energy: -22.395
Dist. restrs. and SS energy: 6.011 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 35
Temperature: 1.300000
Total energy: -458.075462 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -458.075462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -459.092389 (E_RNA)
where:
Base-Base interactions energy: -323.120
where: short stacking energy: -115.139
Base-Backbone interact. energy: -0.135
local terms energy: -135.837024
where:
bonds (distance) C4'-P energy: -21.083
bonds (distance) P-C4' energy: -28.685
flat angles C4'-P-C4' energy: -31.298
flat angles P-C4'-P energy: -18.676
tors. eta vs tors. theta energy: -36.096
Dist. restrs. and SS energy: 1.017 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 35
Temperature: 1.350000
Total energy: -349.720976 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -349.720976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -357.696113 (E_RNA)
where:
Base-Base interactions energy: -247.940
where: short stacking energy: -92.414
Base-Backbone interact. energy: -0.715
local terms energy: -109.041742
where:
bonds (distance) C4'-P energy: -22.801
bonds (distance) P-C4' energy: -30.103
flat angles C4'-P-C4' energy: -19.371
flat angles P-C4'-P energy: -11.887
tors. eta vs tors. theta energy: -24.880
Dist. restrs. and SS energy: 7.975 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 36
Temperature: 0.900000
Total energy: -559.340153 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.340153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.739198 (E_RNA)
where:
Base-Base interactions energy: -398.164
where: short stacking energy: -155.435
Base-Backbone interact. energy: -0.296
local terms energy: -161.278758
where:
bonds (distance) C4'-P energy: -24.821
bonds (distance) P-C4' energy: -30.894
flat angles C4'-P-C4' energy: -33.839
flat angles P-C4'-P energy: -22.968
tors. eta vs tors. theta energy: -48.757
Dist. restrs. and SS energy: 0.399 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 36
Temperature: 0.950000
Total energy: -543.687819 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.687819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.056312 (E_RNA)
where:
Base-Base interactions energy: -386.651
where: short stacking energy: -148.761
Base-Backbone interact. energy: -0.277
local terms energy: -157.127446
where:
bonds (distance) C4'-P energy: -28.706
bonds (distance) P-C4' energy: -24.427
flat angles C4'-P-C4' energy: -32.599
flat angles P-C4'-P energy: -24.770
tors. eta vs tors. theta energy: -46.626
Dist. restrs. and SS energy: 0.368 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 36
Temperature: 1.000000
Total energy: -542.008876 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.008876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.212191 (E_RNA)
where:
Base-Base interactions energy: -385.256
where: short stacking energy: -153.942
Base-Backbone interact. energy: -0.001
local terms energy: -156.955670
where:
bonds (distance) C4'-P energy: -24.943
bonds (distance) P-C4' energy: -25.944
flat angles C4'-P-C4' energy: -35.414
flat angles P-C4'-P energy: -20.005
tors. eta vs tors. theta energy: -50.651
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: 8
=====================================
Write number: 36
Temperature: 1.050000
Total energy: -486.529390 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -486.529390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -491.922172 (E_RNA)
where:
Base-Base interactions energy: -339.489
where: short stacking energy: -125.856
Base-Backbone interact. energy: -1.259
local terms energy: -151.173573
where:
bonds (distance) C4'-P energy: -32.674
bonds (distance) P-C4' energy: -30.550
flat angles C4'-P-C4' energy: -29.447
flat angles P-C4'-P energy: -22.390
tors. eta vs tors. theta energy: -36.111
Dist. restrs. and SS energy: 5.393 (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: 4
=====================================
Write number: 36
Temperature: 1.100000
Total energy: -466.076341 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -466.076341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -468.610671 (E_RNA)
where:
Base-Base interactions energy: -337.910
where: short stacking energy: -128.176
Base-Backbone interact. energy: 0.379
local terms energy: -131.079857
where:
bonds (distance) C4'-P energy: -28.087
bonds (distance) P-C4' energy: -22.367
flat angles C4'-P-C4' energy: -29.846
flat angles P-C4'-P energy: -15.325
tors. eta vs tors. theta energy: -35.454
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: 6, replica: 7
=====================================
Write number: 36
Temperature: 1.150000
Total energy: -487.223888 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -487.223888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -487.593864 (E_RNA)
where:
Base-Base interactions energy: -361.163
where: short stacking energy: -138.685
Base-Backbone interact. energy: -0.639
local terms energy: -125.792406
where:
bonds (distance) C4'-P energy: -18.260
bonds (distance) P-C4' energy: -26.263
flat angles C4'-P-C4' energy: -32.512
flat angles P-C4'-P energy: -13.761
tors. eta vs tors. theta energy: -34.997
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: 9
=====================================
Write number: 36
Temperature: 1.200000
Total energy: -453.310582 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -453.310582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -455.457191 (E_RNA)
where:
Base-Base interactions energy: -335.572
where: short stacking energy: -120.113
Base-Backbone interact. energy: -0.600
local terms energy: -119.284984
where:
bonds (distance) C4'-P energy: -16.480
bonds (distance) P-C4' energy: -24.644
flat angles C4'-P-C4' energy: -21.676
flat angles P-C4'-P energy: -20.847
tors. eta vs tors. theta energy: -35.639
Dist. restrs. and SS energy: 2.147 (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: 36
Temperature: 1.250000
Total energy: -382.455355 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -382.455355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -387.123078 (E_RNA)
where:
Base-Base interactions energy: -277.632
where: short stacking energy: -93.142
Base-Backbone interact. energy: 0.636
local terms energy: -110.127032
where:
bonds (distance) C4'-P energy: -18.148
bonds (distance) P-C4' energy: -23.871
flat angles C4'-P-C4' energy: -26.984
flat angles P-C4'-P energy: -20.358
tors. eta vs tors. theta energy: -20.766
Dist. restrs. and SS energy: 4.668 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 36
Temperature: 1.300000
Total energy: -466.457807 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -466.457807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -467.885731 (E_RNA)
where:
Base-Base interactions energy: -328.957
where: short stacking energy: -125.477
Base-Backbone interact. energy: 0.248
local terms energy: -139.176855
where:
bonds (distance) C4'-P energy: -30.127
bonds (distance) P-C4' energy: -25.992
flat angles C4'-P-C4' energy: -30.628
flat angles P-C4'-P energy: -18.183
tors. eta vs tors. theta energy: -34.247
Dist. restrs. and SS energy: 1.428 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 36
Temperature: 1.350000
Total energy: -370.987745 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -370.987745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -374.121719 (E_RNA)
where:
Base-Base interactions energy: -278.682
where: short stacking energy: -97.390
Base-Backbone interact. energy: -1.084
local terms energy: -95.053384
where:
bonds (distance) C4'-P energy: -17.378
bonds (distance) P-C4' energy: -22.254
flat angles C4'-P-C4' energy: -12.129
flat angles P-C4'-P energy: -17.493
tors. eta vs tors. theta energy: -25.799
Dist. restrs. and SS energy: 3.134 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.698 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 37
Temperature: 0.900000
Total energy: -569.945453 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -569.945453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -570.075238 (E_RNA)
where:
Base-Base interactions energy: -401.888
where: short stacking energy: -161.685
Base-Backbone interact. energy: -0.001
local terms energy: -168.185931
where:
bonds (distance) C4'-P energy: -25.944
bonds (distance) P-C4' energy: -32.663
flat angles C4'-P-C4' energy: -34.727
flat angles P-C4'-P energy: -25.217
tors. eta vs tors. theta energy: -49.635
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: 37
Temperature: 0.950000
Total energy: -539.272671 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.272671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.410852 (E_RNA)
where:
Base-Base interactions energy: -387.824
where: short stacking energy: -145.005
Base-Backbone interact. energy: -0.653
local terms energy: -153.931415
where:
bonds (distance) C4'-P energy: -23.826
bonds (distance) P-C4' energy: -26.856
flat angles C4'-P-C4' energy: -31.300
flat angles P-C4'-P energy: -25.590
tors. eta vs tors. theta energy: -46.360
Dist. restrs. and SS energy: 0.138 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.997 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 37
Temperature: 1.000000
Total energy: -540.761024 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.761024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.006008 (E_RNA)
where:
Base-Base interactions energy: -388.914
where: short stacking energy: -152.043
Base-Backbone interact. energy: -0.003
local terms energy: -152.152287
where:
bonds (distance) C4'-P energy: -25.680
bonds (distance) P-C4' energy: -30.661
flat angles C4'-P-C4' energy: -30.973
flat angles P-C4'-P energy: -19.363
tors. eta vs tors. theta energy: -45.475
Dist. restrs. and SS energy: 0.245 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.063 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 37
Temperature: 1.050000
Total energy: -485.573318 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -485.573318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -485.903352 (E_RNA)
where:
Base-Base interactions energy: -350.245
where: short stacking energy: -129.091
Base-Backbone interact. energy: 0.327
local terms energy: -135.985901
where:
bonds (distance) C4'-P energy: -26.683
bonds (distance) P-C4' energy: -25.249
flat angles C4'-P-C4' energy: -31.252
flat angles P-C4'-P energy: -17.437
tors. eta vs tors. theta energy: -35.365
Dist. restrs. and SS energy: 0.330 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 37
Temperature: 1.100000
Total energy: -452.274950 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -452.274950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -455.142382 (E_RNA)
where:
Base-Base interactions energy: -333.846
where: short stacking energy: -129.864
Base-Backbone interact. energy: 0.768
local terms energy: -122.064518
where:
bonds (distance) C4'-P energy: -25.188
bonds (distance) P-C4' energy: -23.688
flat angles C4'-P-C4' energy: -23.741
flat angles P-C4'-P energy: -19.392
tors. eta vs tors. theta energy: -30.056
Dist. restrs. and SS energy: 2.867 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 37
Temperature: 1.150000
Total energy: -480.123711 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -480.123711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -480.397631 (E_RNA)
where:
Base-Base interactions energy: -356.678
where: short stacking energy: -129.941
Base-Backbone interact. energy: -0.377
local terms energy: -123.343184
where:
bonds (distance) C4'-P energy: -18.668
bonds (distance) P-C4' energy: -20.315
flat angles C4'-P-C4' energy: -30.115
flat angles P-C4'-P energy: -24.181
tors. eta vs tors. theta energy: -30.064
Dist. restrs. and SS energy: 0.274 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 37
Temperature: 1.200000
Total energy: -453.604454 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -453.604454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -457.796386 (E_RNA)
where:
Base-Base interactions energy: -330.654
where: short stacking energy: -118.209
Base-Backbone interact. energy: -0.529
local terms energy: -126.613024
where:
bonds (distance) C4'-P energy: -28.449
bonds (distance) P-C4' energy: -22.163
flat angles C4'-P-C4' energy: -19.493
flat angles P-C4'-P energy: -21.373
tors. eta vs tors. theta energy: -35.135
Dist. restrs. and SS energy: 4.192 (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: 10
=====================================
Write number: 37
Temperature: 1.250000
Total energy: -452.418879 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -452.418879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -454.453719 (E_RNA)
where:
Base-Base interactions energy: -327.507
where: short stacking energy: -121.437
Base-Backbone interact. energy: 0.976
local terms energy: -127.923169
where:
bonds (distance) C4'-P energy: -14.539
bonds (distance) P-C4' energy: -29.659
flat angles C4'-P-C4' energy: -30.394
flat angles P-C4'-P energy: -21.848
tors. eta vs tors. theta energy: -31.484
Dist. restrs. and SS energy: 2.035 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 37
Temperature: 1.300000
Total energy: -373.669217 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -373.669217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -378.123743 (E_RNA)
where:
Base-Base interactions energy: -285.421
where: short stacking energy: -99.277
Base-Backbone interact. energy: 2.432
local terms energy: -95.134091
where:
bonds (distance) C4'-P energy: -19.564
bonds (distance) P-C4' energy: -19.939
flat angles C4'-P-C4' energy: -25.846
flat angles P-C4'-P energy: -12.466
tors. eta vs tors. theta energy: -17.320
Dist. restrs. and SS energy: 4.455 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 37
Temperature: 1.350000
Total energy: -341.451695 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -341.451695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -344.708929 (E_RNA)
where:
Base-Base interactions energy: -244.247
where: short stacking energy: -90.772
Base-Backbone interact. energy: 0.089
local terms energy: -101.001652
where:
bonds (distance) C4'-P energy: -16.769
bonds (distance) P-C4' energy: -20.650
flat angles C4'-P-C4' energy: -20.412
flat angles P-C4'-P energy: -17.776
tors. eta vs tors. theta energy: -25.396
Dist. restrs. and SS energy: 3.257 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.451 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 38
Temperature: 0.900000
Total energy: -550.977329 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.977329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.265504 (E_RNA)
where:
Base-Base interactions energy: -384.565
where: short stacking energy: -146.374
Base-Backbone interact. energy: -0.607
local terms energy: -166.093752
where:
bonds (distance) C4'-P energy: -30.359
bonds (distance) P-C4' energy: -34.364
flat angles C4'-P-C4' energy: -29.783
flat angles P-C4'-P energy: -24.180
tors. eta vs tors. theta energy: -47.407
Dist. restrs. and SS energy: 0.288 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 38
Temperature: 0.950000
Total energy: -562.425394 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.425394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.822064 (E_RNA)
where:
Base-Base interactions energy: -405.920
where: short stacking energy: -165.074
Base-Backbone interact. energy: -0.004
local terms energy: -156.898561
where:
bonds (distance) C4'-P energy: -28.448
bonds (distance) P-C4' energy: -22.357
flat angles C4'-P-C4' energy: -31.039
flat angles P-C4'-P energy: -24.573
tors. eta vs tors. theta energy: -50.481
Dist. restrs. and SS energy: 0.397 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 38
Temperature: 1.000000
Total energy: -540.619710 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.619710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.682548 (E_RNA)
where:
Base-Base interactions energy: -393.044
where: short stacking energy: -157.688
Base-Backbone interact. energy: -0.212
local terms energy: -147.426637
where:
bonds (distance) C4'-P energy: -24.882
bonds (distance) P-C4' energy: -23.553
flat angles C4'-P-C4' energy: -31.746
flat angles P-C4'-P energy: -19.766
tors. eta vs tors. theta energy: -47.480
Dist. restrs. and SS energy: 0.063 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 38
Temperature: 1.050000
Total energy: -491.380534 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -491.380534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -491.718995 (E_RNA)
where:
Base-Base interactions energy: -354.990
where: short stacking energy: -139.484
Base-Backbone interact. energy: 0.938
local terms energy: -137.666837
where:
bonds (distance) C4'-P energy: -21.610
bonds (distance) P-C4' energy: -28.830
flat angles C4'-P-C4' energy: -31.193
flat angles P-C4'-P energy: -18.738
tors. eta vs tors. theta energy: -37.296
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: 38
Temperature: 1.100000
Total energy: -468.672313 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -468.672313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -470.329560 (E_RNA)
where:
Base-Base interactions energy: -335.970
where: short stacking energy: -125.583
Base-Backbone interact. energy: -1.163
local terms energy: -133.196865
where:
bonds (distance) C4'-P energy: -25.067
bonds (distance) P-C4' energy: -29.393
flat angles C4'-P-C4' energy: -27.487
flat angles P-C4'-P energy: -20.156
tors. eta vs tors. theta energy: -31.095
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: 6, replica: 4
=====================================
Write number: 38
Temperature: 1.150000
Total energy: -465.811672 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -465.811672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -467.248291 (E_RNA)
where:
Base-Base interactions energy: -327.318
where: short stacking energy: -119.761
Base-Backbone interact. energy: -0.101
local terms energy: -139.829028
where:
bonds (distance) C4'-P energy: -30.979
bonds (distance) P-C4' energy: -26.733
flat angles C4'-P-C4' energy: -29.078
flat angles P-C4'-P energy: -20.227
tors. eta vs tors. theta energy: -32.813
Dist. restrs. and SS energy: 1.437 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 38
Temperature: 1.200000
Total energy: -467.651820 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -467.651820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -469.192062 (E_RNA)
where:
Base-Base interactions energy: -337.159
where: short stacking energy: -131.148
Base-Backbone interact. energy: 1.179
local terms energy: -133.212148
where:
bonds (distance) C4'-P energy: -17.305
bonds (distance) P-C4' energy: -31.367
flat angles C4'-P-C4' energy: -32.420
flat angles P-C4'-P energy: -16.195
tors. eta vs tors. theta energy: -35.924
Dist. restrs. and SS energy: 1.540 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 38
Temperature: 1.250000
Total energy: -431.697982 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -431.697982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -434.951390 (E_RNA)
where:
Base-Base interactions energy: -311.948
where: short stacking energy: -113.712
Base-Backbone interact. energy: -0.243
local terms energy: -122.760581
where:
bonds (distance) C4'-P energy: -27.956
bonds (distance) P-C4' energy: -19.176
flat angles C4'-P-C4' energy: -20.517
flat angles P-C4'-P energy: -18.808
tors. eta vs tors. theta energy: -36.303
Dist. restrs. and SS energy: 3.253 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 38
Temperature: 1.300000
Total energy: -390.441344 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -390.441344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -394.266360 (E_RNA)
where:
Base-Base interactions energy: -281.749
where: short stacking energy: -96.558
Base-Backbone interact. energy: 2.707
local terms energy: -115.224643
where:
bonds (distance) C4'-P energy: -23.182
bonds (distance) P-C4' energy: -27.436
flat angles C4'-P-C4' energy: -26.204
flat angles P-C4'-P energy: -15.131
tors. eta vs tors. theta energy: -23.272
Dist. restrs. and SS energy: 3.825 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 38
Temperature: 1.350000
Total energy: -348.398246 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -348.398246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -354.379623 (E_RNA)
where:
Base-Base interactions energy: -248.158
where: short stacking energy: -87.046
Base-Backbone interact. energy: -0.329
local terms energy: -106.534602
where:
bonds (distance) C4'-P energy: -21.690
bonds (distance) P-C4' energy: -30.956
flat angles C4'-P-C4' energy: -19.272
flat angles P-C4'-P energy: -9.196
tors. eta vs tors. theta energy: -25.421
Dist. restrs. and SS energy: 5.981 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.641 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 39
Temperature: 0.900000
Total energy: -548.753290 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.753290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.043522 (E_RNA)
where:
Base-Base interactions energy: -396.977
where: short stacking energy: -156.998
Base-Backbone interact. energy: -0.391
local terms energy: -151.675013
where:
bonds (distance) C4'-P energy: -27.105
bonds (distance) P-C4' energy: -26.358
flat angles C4'-P-C4' energy: -28.573
flat angles P-C4'-P energy: -23.618
tors. eta vs tors. theta energy: -46.021
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: 1
=====================================
Write number: 39
Temperature: 0.950000
Total energy: -558.833555 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.833555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.019324 (E_RNA)
where:
Base-Base interactions energy: -406.906
where: short stacking energy: -166.646
Base-Backbone interact. energy: -0.002
local terms energy: -152.111483
where:
bonds (distance) C4'-P energy: -18.341
bonds (distance) P-C4' energy: -29.582
flat angles C4'-P-C4' energy: -28.061
flat angles P-C4'-P energy: -25.436
tors. eta vs tors. theta energy: -50.692
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: 2
=====================================
Write number: 39
Temperature: 1.000000
Total energy: -550.231320 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.231320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.469847 (E_RNA)
where:
Base-Base interactions energy: -397.138
where: short stacking energy: -155.538
Base-Backbone interact. energy: -0.156
local terms energy: -153.797301
where:
bonds (distance) C4'-P energy: -25.956
bonds (distance) P-C4' energy: -26.024
flat angles C4'-P-C4' energy: -29.659
flat angles P-C4'-P energy: -23.549
tors. eta vs tors. theta energy: -48.609
Dist. restrs. and SS energy: 0.239 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.622 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 39
Temperature: 1.050000
Total energy: -494.296754 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -494.296754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -494.769837 (E_RNA)
where:
Base-Base interactions energy: -352.343
where: short stacking energy: -129.531
Base-Backbone interact. energy: 1.394
local terms energy: -143.821188
where:
bonds (distance) C4'-P energy: -23.267
bonds (distance) P-C4' energy: -25.434
flat angles C4'-P-C4' energy: -30.679
flat angles P-C4'-P energy: -22.910
tors. eta vs tors. theta energy: -41.530
Dist. restrs. and SS energy: 0.473 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 39
Temperature: 1.100000
Total energy: -504.286971 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.286971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.672178 (E_RNA)
where:
Base-Base interactions energy: -369.209
where: short stacking energy: -139.224
Base-Backbone interact. energy: -1.767
local terms energy: -133.695526
where:
bonds (distance) C4'-P energy: -24.367
bonds (distance) P-C4' energy: -23.231
flat angles C4'-P-C4' energy: -27.416
flat angles P-C4'-P energy: -20.335
tors. eta vs tors. theta energy: -38.347
Dist. restrs. and SS energy: 0.385 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 39
Temperature: 1.150000
Total energy: -475.760252 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -475.760252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -477.113509 (E_RNA)
where:
Base-Base interactions energy: -342.077
where: short stacking energy: -130.906
Base-Backbone interact. energy: -0.762
local terms energy: -134.274061
where:
bonds (distance) C4'-P energy: -28.743
bonds (distance) P-C4' energy: -26.926
flat angles C4'-P-C4' energy: -25.387
flat angles P-C4'-P energy: -19.056
tors. eta vs tors. theta energy: -34.162
Dist. restrs. and SS energy: 1.353 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 39
Temperature: 1.200000
Total energy: -461.593114 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -461.593114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -464.244136 (E_RNA)
where:
Base-Base interactions energy: -329.527
where: short stacking energy: -123.937
Base-Backbone interact. energy: -0.088
local terms energy: -134.629479
where:
bonds (distance) C4'-P energy: -29.693
bonds (distance) P-C4' energy: -28.765
flat angles C4'-P-C4' energy: -22.138
flat angles P-C4'-P energy: -22.070
tors. eta vs tors. theta energy: -31.964
Dist. restrs. and SS energy: 2.651 (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: 5
=====================================
Write number: 39
Temperature: 1.250000
Total energy: -390.616891 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -390.616891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -397.445810 (E_RNA)
where:
Base-Base interactions energy: -276.393
where: short stacking energy: -105.132
Base-Backbone interact. energy: 0.681
local terms energy: -121.734389
where:
bonds (distance) C4'-P energy: -24.555
bonds (distance) P-C4' energy: -28.299
flat angles C4'-P-C4' energy: -24.262
flat angles P-C4'-P energy: -22.263
tors. eta vs tors. theta energy: -22.355
Dist. restrs. and SS energy: 6.829 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 39
Temperature: 1.300000
Total energy: -448.348206 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -448.348206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -452.361512 (E_RNA)
where:
Base-Base interactions energy: -335.754
where: short stacking energy: -121.089
Base-Backbone interact. energy: -0.208
local terms energy: -116.399717
where:
bonds (distance) C4'-P energy: -22.528
bonds (distance) P-C4' energy: -21.606
flat angles C4'-P-C4' energy: -20.635
flat angles P-C4'-P energy: -16.642
tors. eta vs tors. theta energy: -34.988
Dist. restrs. and SS energy: 4.013 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 39
Temperature: 1.350000
Total energy: -355.952984 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -355.952984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -362.084643 (E_RNA)
where:
Base-Base interactions energy: -266.628
where: short stacking energy: -102.602
Base-Backbone interact. energy: 4.634
local terms energy: -100.418394
where:
bonds (distance) C4'-P energy: -23.941
bonds (distance) P-C4' energy: -19.702
flat angles C4'-P-C4' energy: -20.790
flat angles P-C4'-P energy: -16.567
tors. eta vs tors. theta energy: -19.419
Dist. restrs. and SS energy: 6.132 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.328 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 40
Temperature: 0.900000
Total energy: -558.273367 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.273367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.451373 (E_RNA)
where:
Base-Base interactions energy: -405.406
where: short stacking energy: -169.476
Base-Backbone interact. energy: -0.280
local terms energy: -152.765624
where:
bonds (distance) C4'-P energy: -26.008
bonds (distance) P-C4' energy: -19.987
flat angles C4'-P-C4' energy: -34.805
flat angles P-C4'-P energy: -21.833
tors. eta vs tors. theta energy: -50.132
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: 6
=====================================
Write number: 40
Temperature: 0.950000
Total energy: -532.872202 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.872202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.044478 (E_RNA)
where:
Base-Base interactions energy: -383.315
where: short stacking energy: -150.685
Base-Backbone interact. energy: -0.550
local terms energy: -149.179799
where:
bonds (distance) C4'-P energy: -26.401
bonds (distance) P-C4' energy: -27.863
flat angles C4'-P-C4' energy: -26.876
flat angles P-C4'-P energy: -25.494
tors. eta vs tors. theta energy: -42.546
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: 2
=====================================
Write number: 40
Temperature: 1.000000
Total energy: -541.166783 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.166783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.283878 (E_RNA)
where:
Base-Base interactions energy: -385.077
where: short stacking energy: -147.336
Base-Backbone interact. energy: -0.795
local terms energy: -155.412036
where:
bonds (distance) C4'-P energy: -28.027
bonds (distance) P-C4' energy: -25.148
flat angles C4'-P-C4' energy: -29.205
flat angles P-C4'-P energy: -24.826
tors. eta vs tors. theta energy: -48.206
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: 8
=====================================
Write number: 40
Temperature: 1.050000
Total energy: -490.950993 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -490.950993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -492.666835 (E_RNA)
where:
Base-Base interactions energy: -355.435
where: short stacking energy: -129.885
Base-Backbone interact. energy: -1.293
local terms energy: -135.939645
where:
bonds (distance) C4'-P energy: -19.603
bonds (distance) P-C4' energy: -31.358
flat angles C4'-P-C4' energy: -28.293
flat angles P-C4'-P energy: -23.355
tors. eta vs tors. theta energy: -33.330
Dist. restrs. and SS energy: 1.716 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 40
Temperature: 1.100000
Total energy: -498.641318 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -498.641318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.946777 (E_RNA)
where:
Base-Base interactions energy: -365.381
where: short stacking energy: -144.346
Base-Backbone interact. energy: 1.086
local terms energy: -135.670145
where:
bonds (distance) C4'-P energy: -14.608
bonds (distance) P-C4' energy: -30.894
flat angles C4'-P-C4' energy: -29.132
flat angles P-C4'-P energy: -23.968
tors. eta vs tors. theta energy: -37.068
Dist. restrs. and SS energy: 1.305 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.019 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 40
Temperature: 1.150000
Total energy: -467.561042 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -467.561042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -469.064706 (E_RNA)
where:
Base-Base interactions energy: -342.051
where: short stacking energy: -129.118
Base-Backbone interact. energy: 0.214
local terms energy: -127.228001
where:
bonds (distance) C4'-P energy: -23.291
bonds (distance) P-C4' energy: -23.088
flat angles C4'-P-C4' energy: -26.101
flat angles P-C4'-P energy: -19.748
tors. eta vs tors. theta energy: -35.000
Dist. restrs. and SS energy: 1.504 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 40
Temperature: 1.200000
Total energy: -448.521392 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -448.521392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -451.726913 (E_RNA)
where:
Base-Base interactions energy: -330.222
where: short stacking energy: -122.879
Base-Backbone interact. energy: -0.877
local terms energy: -120.628495
where:
bonds (distance) C4'-P energy: -24.209
bonds (distance) P-C4' energy: -25.966
flat angles C4'-P-C4' energy: -26.039
flat angles P-C4'-P energy: -13.581
tors. eta vs tors. theta energy: -30.834
Dist. restrs. and SS energy: 3.206 (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: 5
=====================================
Write number: 40
Temperature: 1.250000
Total energy: -373.646701 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -373.646701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -378.507636 (E_RNA)
where:
Base-Base interactions energy: -270.677
where: short stacking energy: -105.051
Base-Backbone interact. energy: 0.490
local terms energy: -108.320611
where:
bonds (distance) C4'-P energy: -32.391
bonds (distance) P-C4' energy: -19.462
flat angles C4'-P-C4' energy: -22.652
flat angles P-C4'-P energy: -11.360
tors. eta vs tors. theta energy: -22.455
Dist. restrs. and SS energy: 4.861 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 40
Temperature: 1.300000
Total energy: -436.558531 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -436.558531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -441.353072 (E_RNA)
where:
Base-Base interactions energy: -305.855
where: short stacking energy: -111.933
Base-Backbone interact. energy: 1.469
local terms energy: -136.967141
where:
bonds (distance) C4'-P energy: -19.975
bonds (distance) P-C4' energy: -31.466
flat angles C4'-P-C4' energy: -27.282
flat angles P-C4'-P energy: -22.476
tors. eta vs tors. theta energy: -35.768
Dist. restrs. and SS energy: 4.795 (S_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: 40
Temperature: 1.350000
Total energy: -354.153645 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -354.153645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -359.206912 (E_RNA)
where:
Base-Base interactions energy: -256.957
where: short stacking energy: -92.507
Base-Backbone interact. energy: -0.885
local terms energy: -101.365010
where:
bonds (distance) C4'-P energy: -27.021
bonds (distance) P-C4' energy: -20.079
flat angles C4'-P-C4' energy: -22.522
flat angles P-C4'-P energy: -12.597
tors. eta vs tors. theta energy: -19.147
Dist. restrs. and SS energy: 5.053 (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: 1
=====================================
Write number: 41
Temperature: 0.900000
Total energy: -562.496776 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.496776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.616392 (E_RNA)
where:
Base-Base interactions energy: -396.994
where: short stacking energy: -160.492
Base-Backbone interact. energy: -0.042
local terms energy: -165.580276
where:
bonds (distance) C4'-P energy: -34.983
bonds (distance) P-C4' energy: -29.883
flat angles C4'-P-C4' energy: -30.655
flat angles P-C4'-P energy: -21.283
tors. eta vs tors. theta energy: -48.777
Dist. restrs. and SS energy: 0.120 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 41
Temperature: 0.950000
Total energy: -553.183614 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.183614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.300989 (E_RNA)
where:
Base-Base interactions energy: -398.233
where: short stacking energy: -159.246
Base-Backbone interact. energy: -0.066
local terms energy: -155.289687
where:
bonds (distance) C4'-P energy: -24.430
bonds (distance) P-C4' energy: -25.680
flat angles C4'-P-C4' energy: -36.443
flat angles P-C4'-P energy: -22.099
tors. eta vs tors. theta energy: -46.638
Dist. restrs. and SS energy: 0.117 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.288 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 41
Temperature: 1.000000
Total energy: -532.701647 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.701647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.847360 (E_RNA)
where:
Base-Base interactions energy: -380.158
where: short stacking energy: -149.076
Base-Backbone interact. energy: -0.992
local terms energy: -151.696688
where:
bonds (distance) C4'-P energy: -28.384
bonds (distance) P-C4' energy: -23.860
flat angles C4'-P-C4' energy: -29.791
flat angles P-C4'-P energy: -24.285
tors. eta vs tors. theta energy: -45.377
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: 4, replica: 7
=====================================
Write number: 41
Temperature: 1.050000
Total energy: -506.985766 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.985766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.276197 (E_RNA)
where:
Base-Base interactions energy: -366.777
where: short stacking energy: -137.274
Base-Backbone interact. energy: -0.724
local terms energy: -140.323746
where:
bonds (distance) C4'-P energy: -26.504
bonds (distance) P-C4' energy: -24.196
flat angles C4'-P-C4' energy: -30.015
flat angles P-C4'-P energy: -24.183
tors. eta vs tors. theta energy: -35.425
Dist. restrs. and SS energy: 0.290 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.549 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 41
Temperature: 1.100000
Total energy: -478.152794 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -478.152794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -480.791703 (E_RNA)
where:
Base-Base interactions energy: -344.830
where: short stacking energy: -121.993
Base-Backbone interact. energy: -0.577
local terms energy: -135.384232
where:
bonds (distance) C4'-P energy: -21.554
bonds (distance) P-C4' energy: -22.326
flat angles C4'-P-C4' energy: -31.684
flat angles P-C4'-P energy: -22.647
tors. eta vs tors. theta energy: -37.173
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: 6, replica: 10
=====================================
Write number: 41
Temperature: 1.150000
Total energy: -460.792055 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -460.792055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -461.896175 (E_RNA)
where:
Base-Base interactions energy: -327.675
where: short stacking energy: -116.154
Base-Backbone interact. energy: -2.588
local terms energy: -131.632961
where:
bonds (distance) C4'-P energy: -30.685
bonds (distance) P-C4' energy: -24.422
flat angles C4'-P-C4' energy: -26.180
flat angles P-C4'-P energy: -21.078
tors. eta vs tors. theta energy: -29.268
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: 7, replica: 4
=====================================
Write number: 41
Temperature: 1.200000
Total energy: -446.357155 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -446.357155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -448.161008 (E_RNA)
where:
Base-Base interactions energy: -330.897
where: short stacking energy: -124.379
Base-Backbone interact. energy: -0.253
local terms energy: -117.010976
where:
bonds (distance) C4'-P energy: -27.448
bonds (distance) P-C4' energy: -16.321
flat angles C4'-P-C4' energy: -30.130
flat angles P-C4'-P energy: -14.302
tors. eta vs tors. theta energy: -28.810
Dist. restrs. and SS energy: 1.804 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 41
Temperature: 1.250000
Total energy: -459.466346 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -459.466346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -463.633626 (E_RNA)
where:
Base-Base interactions energy: -343.759
where: short stacking energy: -126.820
Base-Backbone interact. energy: 0.034
local terms energy: -119.908406
where:
bonds (distance) C4'-P energy: -25.852
bonds (distance) P-C4' energy: -18.226
flat angles C4'-P-C4' energy: -19.404
flat angles P-C4'-P energy: -21.102
tors. eta vs tors. theta energy: -35.324
Dist. restrs. and SS energy: 4.167 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 41
Temperature: 1.300000
Total energy: -371.923801 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -371.923801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -376.165818 (E_RNA)
where:
Base-Base interactions energy: -278.670
where: short stacking energy: -99.579
Base-Backbone interact. energy: 4.960
local terms energy: -102.456208
where:
bonds (distance) C4'-P energy: -17.503
bonds (distance) P-C4' energy: -24.092
flat angles C4'-P-C4' energy: -24.884
flat angles P-C4'-P energy: -16.486
tors. eta vs tors. theta energy: -19.491
Dist. restrs. and SS energy: 4.242 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 41
Temperature: 1.350000
Total energy: -344.394864 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -344.394864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -350.581939 (E_RNA)
where:
Base-Base interactions energy: -241.464
where: short stacking energy: -91.500
Base-Backbone interact. energy: 0.514
local terms energy: -111.451774
where:
bonds (distance) C4'-P energy: -29.808
bonds (distance) P-C4' energy: -23.189
flat angles C4'-P-C4' energy: -26.081
flat angles P-C4'-P energy: -13.948
tors. eta vs tors. theta energy: -18.425
Dist. restrs. and SS energy: 6.187 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.820 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 42
Temperature: 0.900000
Total energy: -556.492046 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.492046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.623054 (E_RNA)
where:
Base-Base interactions energy: -395.480
where: short stacking energy: -151.875
Base-Backbone interact. energy: -0.077
local terms energy: -161.066181
where:
bonds (distance) C4'-P energy: -28.130
bonds (distance) P-C4' energy: -31.477
flat angles C4'-P-C4' energy: -29.859
flat angles P-C4'-P energy: -24.348
tors. eta vs tors. theta energy: -47.252
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: 42
Temperature: 0.950000
Total energy: -553.173656 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.173656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.276407 (E_RNA)
where:
Base-Base interactions energy: -394.693
where: short stacking energy: -156.586
Base-Backbone interact. energy: -0.001
local terms energy: -158.582912
where:
bonds (distance) C4'-P energy: -23.022
bonds (distance) P-C4' energy: -27.725
flat angles C4'-P-C4' energy: -33.968
flat angles P-C4'-P energy: -26.560
tors. eta vs tors. theta energy: -47.308
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: 6
=====================================
Write number: 42
Temperature: 1.000000
Total energy: -523.944356 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.944356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.537789 (E_RNA)
where:
Base-Base interactions energy: -367.275
where: short stacking energy: -138.114
Base-Backbone interact. energy: -0.184
local terms energy: -157.078607
where:
bonds (distance) C4'-P energy: -32.292
bonds (distance) P-C4' energy: -27.981
flat angles C4'-P-C4' energy: -29.396
flat angles P-C4'-P energy: -24.375
tors. eta vs tors. theta energy: -43.034
Dist. restrs. and SS energy: 0.593 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 42
Temperature: 1.050000
Total energy: -514.039209 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.039209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.786295 (E_RNA)
where:
Base-Base interactions energy: -361.740
where: short stacking energy: -138.747
Base-Backbone interact. energy: 3.801
local terms energy: -156.846848
where:
bonds (distance) C4'-P energy: -29.629
bonds (distance) P-C4' energy: -32.815
flat angles C4'-P-C4' energy: -29.432
flat angles P-C4'-P energy: -25.210
tors. eta vs tors. theta energy: -39.761
Dist. restrs. and SS energy: 0.747 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 42
Temperature: 1.100000
Total energy: -483.705006 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -483.705006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -487.656042 (E_RNA)
where:
Base-Base interactions energy: -344.538
where: short stacking energy: -130.235
Base-Backbone interact. energy: -1.177
local terms energy: -141.941029
where:
bonds (distance) C4'-P energy: -23.646
bonds (distance) P-C4' energy: -32.709
flat angles C4'-P-C4' energy: -27.837
flat angles P-C4'-P energy: -21.054
tors. eta vs tors. theta energy: -36.694
Dist. restrs. and SS energy: 3.951 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 42
Temperature: 1.150000
Total energy: -440.599721 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -440.599721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -442.408659 (E_RNA)
where:
Base-Base interactions energy: -321.311
where: short stacking energy: -118.033
Base-Backbone interact. energy: -0.280
local terms energy: -120.817593
where:
bonds (distance) C4'-P energy: -23.002
bonds (distance) P-C4' energy: -26.224
flat angles C4'-P-C4' energy: -22.619
flat angles P-C4'-P energy: -17.367
tors. eta vs tors. theta energy: -31.605
Dist. restrs. and SS energy: 1.809 (S_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: 42
Temperature: 1.200000
Total energy: -457.931850 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -457.931850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -462.272358 (E_RNA)
where:
Base-Base interactions energy: -326.134
where: short stacking energy: -123.579
Base-Backbone interact. energy: -0.631
local terms energy: -135.507311
where:
bonds (distance) C4'-P energy: -28.906
bonds (distance) P-C4' energy: -23.119
flat angles C4'-P-C4' energy: -25.320
flat angles P-C4'-P energy: -20.376
tors. eta vs tors. theta energy: -37.786
Dist. restrs. and SS energy: 4.341 (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: 4
=====================================
Write number: 42
Temperature: 1.250000
Total energy: -437.966553 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -437.966553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -443.714609 (E_RNA)
where:
Base-Base interactions energy: -318.107
where: short stacking energy: -102.910
Base-Backbone interact. energy: -0.110
local terms energy: -125.497799
where:
bonds (distance) C4'-P energy: -25.807
bonds (distance) P-C4' energy: -27.035
flat angles C4'-P-C4' energy: -30.760
flat angles P-C4'-P energy: -15.441
tors. eta vs tors. theta energy: -26.455
Dist. restrs. and SS energy: 5.748 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 42
Temperature: 1.300000
Total energy: -355.080370 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -355.080370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -360.362035 (E_RNA)
where:
Base-Base interactions energy: -255.220
where: short stacking energy: -94.325
Base-Backbone interact. energy: 0.308
local terms energy: -105.450439
where:
bonds (distance) C4'-P energy: -21.203
bonds (distance) P-C4' energy: -25.316
flat angles C4'-P-C4' energy: -23.778
flat angles P-C4'-P energy: -15.483
tors. eta vs tors. theta energy: -19.670
Dist. restrs. and SS energy: 5.282 (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: 5
=====================================
Write number: 42
Temperature: 1.350000
Total energy: -352.629945 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -352.629945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -359.980383 (E_RNA)
where:
Base-Base interactions energy: -261.361
where: short stacking energy: -92.723
Base-Backbone interact. energy: -0.773
local terms energy: -97.845550
where:
bonds (distance) C4'-P energy: -19.309
bonds (distance) P-C4' energy: -22.450
flat angles C4'-P-C4' energy: -17.467
flat angles P-C4'-P energy: -16.187
tors. eta vs tors. theta energy: -22.432
Dist. restrs. and SS energy: 7.350 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 43
Temperature: 0.900000
Total energy: -561.784510 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.784510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.876343 (E_RNA)
where:
Base-Base interactions energy: -400.594
where: short stacking energy: -161.482
Base-Backbone interact. energy: -0.291
local terms energy: -161.150574
where:
bonds (distance) C4'-P energy: -23.429
bonds (distance) P-C4' energy: -29.991
flat angles C4'-P-C4' energy: -30.615
flat angles P-C4'-P energy: -26.069
tors. eta vs tors. theta energy: -51.047
Dist. restrs. and SS energy: 0.092 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.159 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 43
Temperature: 0.950000
Total energy: -556.058391 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.058391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.326826 (E_RNA)
where:
Base-Base interactions energy: -393.023
where: short stacking energy: -155.890
Base-Backbone interact. energy: -0.003
local terms energy: -163.300467
where:
bonds (distance) C4'-P energy: -25.308
bonds (distance) P-C4' energy: -31.131
flat angles C4'-P-C4' energy: -32.775
flat angles P-C4'-P energy: -25.019
tors. eta vs tors. theta energy: -49.067
Dist. restrs. and SS energy: 0.268 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 43
Temperature: 1.000000
Total energy: -525.901739 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.901739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.022000 (E_RNA)
where:
Base-Base interactions energy: -382.675
where: short stacking energy: -149.593
Base-Backbone interact. energy: -0.361
local terms energy: -144.357258
where:
bonds (distance) C4'-P energy: -26.070
bonds (distance) P-C4' energy: -24.372
flat angles C4'-P-C4' energy: -30.002
flat angles P-C4'-P energy: -22.976
tors. eta vs tors. theta energy: -40.937
Dist. restrs. and SS energy: 0.120 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.372 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 43
Temperature: 1.050000
Total energy: -508.206065 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.206065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.539478 (E_RNA)
where:
Base-Base interactions energy: -359.393
where: short stacking energy: -139.963
Base-Backbone interact. energy: -1.857
local terms energy: -147.289720
where:
bonds (distance) C4'-P energy: -29.021
bonds (distance) P-C4' energy: -27.500
flat angles C4'-P-C4' energy: -28.538
flat angles P-C4'-P energy: -23.084
tors. eta vs tors. theta energy: -39.147
Dist. restrs. and SS energy: 0.333 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 43
Temperature: 1.100000
Total energy: -478.526892 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -478.526892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -481.494307 (E_RNA)
where:
Base-Base interactions energy: -352.205
where: short stacking energy: -130.680
Base-Backbone interact. energy: -0.330
local terms energy: -128.958836
where:
bonds (distance) C4'-P energy: -22.621
bonds (distance) P-C4' energy: -19.562
flat angles C4'-P-C4' energy: -27.751
flat angles P-C4'-P energy: -20.917
tors. eta vs tors. theta energy: -38.108
Dist. restrs. and SS energy: 2.967 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 43
Temperature: 1.150000
Total energy: -460.117211 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -460.117211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -464.324518 (E_RNA)
where:
Base-Base interactions energy: -338.082
where: short stacking energy: -123.956
Base-Backbone interact. energy: -0.011
local terms energy: -126.231741
where:
bonds (distance) C4'-P energy: -15.058
bonds (distance) P-C4' energy: -29.825
flat angles C4'-P-C4' energy: -28.379
flat angles P-C4'-P energy: -18.615
tors. eta vs tors. theta energy: -34.355
Dist. restrs. and SS energy: 4.207 (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: 9
=====================================
Write number: 43
Temperature: 1.200000
Total energy: -471.386188 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -471.386188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -471.411372 (E_RNA)
where:
Base-Base interactions energy: -347.897
where: short stacking energy: -128.157
Base-Backbone interact. energy: -0.095
local terms energy: -123.419124
where:
bonds (distance) C4'-P energy: -27.152
bonds (distance) P-C4' energy: -19.339
flat angles C4'-P-C4' energy: -25.382
flat angles P-C4'-P energy: -14.395
tors. eta vs tors. theta energy: -37.150
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: 8, replica: 4
=====================================
Write number: 43
Temperature: 1.250000
Total energy: -447.745013 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -447.745013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -449.359510 (E_RNA)
where:
Base-Base interactions energy: -324.322
where: short stacking energy: -124.774
Base-Backbone interact. energy: -0.021
local terms energy: -125.016764
where:
bonds (distance) C4'-P energy: -19.552
bonds (distance) P-C4' energy: -26.645
flat angles C4'-P-C4' energy: -29.770
flat angles P-C4'-P energy: -15.165
tors. eta vs tors. theta energy: -33.885
Dist. restrs. and SS energy: 1.614 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 43
Temperature: 1.300000
Total energy: -357.231526 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -357.231526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -362.958220 (E_RNA)
where:
Base-Base interactions energy: -267.572
where: short stacking energy: -85.173
Base-Backbone interact. energy: -0.876
local terms energy: -94.510495
where:
bonds (distance) C4'-P energy: -25.783
bonds (distance) P-C4' energy: -12.434
flat angles C4'-P-C4' energy: -28.515
flat angles P-C4'-P energy: -8.661
tors. eta vs tors. theta energy: -19.118
Dist. restrs. and SS energy: 5.727 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 43
Temperature: 1.350000
Total energy: -323.877383 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -323.877383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -333.181788 (E_RNA)
where:
Base-Base interactions energy: -245.431
where: short stacking energy: -83.328
Base-Backbone interact. energy: -1.170
local terms energy: -86.580594
where:
bonds (distance) C4'-P energy: -13.029
bonds (distance) P-C4' energy: -19.098
flat angles C4'-P-C4' energy: -23.852
flat angles P-C4'-P energy: -15.020
tors. eta vs tors. theta energy: -15.581
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: 1, replica: 1
=====================================
Write number: 44
Temperature: 0.900000
Total energy: -561.232622 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.232622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.422353 (E_RNA)
where:
Base-Base interactions energy: -399.019
where: short stacking energy: -155.691
Base-Backbone interact. energy: -0.124
local terms energy: -162.279049
where:
bonds (distance) C4'-P energy: -27.545
bonds (distance) P-C4' energy: -30.659
flat angles C4'-P-C4' energy: -30.601
flat angles P-C4'-P energy: -23.084
tors. eta vs tors. theta energy: -50.390
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: 2, replica: 2
=====================================
Write number: 44
Temperature: 0.950000
Total energy: -550.692190 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.692190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.872437 (E_RNA)
where:
Base-Base interactions energy: -395.309
where: short stacking energy: -152.495
Base-Backbone interact. energy: -0.013
local terms energy: -155.550173
where:
bonds (distance) C4'-P energy: -27.317
bonds (distance) P-C4' energy: -26.656
flat angles C4'-P-C4' energy: -28.370
flat angles P-C4'-P energy: -26.930
tors. eta vs tors. theta energy: -46.276
Dist. restrs. and SS energy: 0.180 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 44
Temperature: 1.000000
Total energy: -514.168346 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.168346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.970108 (E_RNA)
where:
Base-Base interactions energy: -378.198
where: short stacking energy: -139.351
Base-Backbone interact. energy: -0.015
local terms energy: -136.757061
where:
bonds (distance) C4'-P energy: -21.019
bonds (distance) P-C4' energy: -27.333
flat angles C4'-P-C4' energy: -31.194
flat angles P-C4'-P energy: -18.850
tors. eta vs tors. theta energy: -38.361
Dist. restrs. and SS energy: 0.802 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 44
Temperature: 1.050000
Total energy: -515.749815 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.749815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.116602 (E_RNA)
where:
Base-Base interactions energy: -369.244
where: short stacking energy: -139.845
Base-Backbone interact. energy: -0.357
local terms energy: -146.516030
where:
bonds (distance) C4'-P energy: -28.363
bonds (distance) P-C4' energy: -31.982
flat angles C4'-P-C4' energy: -30.167
flat angles P-C4'-P energy: -15.197
tors. eta vs tors. theta energy: -40.807
Dist. restrs. and SS energy: 0.367 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 44
Temperature: 1.100000
Total energy: -465.498797 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -465.498797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -465.751628 (E_RNA)
where:
Base-Base interactions energy: -338.832
where: short stacking energy: -123.273
Base-Backbone interact. energy: 0.859
local terms energy: -127.779408
where:
bonds (distance) C4'-P energy: -28.480
bonds (distance) P-C4' energy: -17.055
flat angles C4'-P-C4' energy: -30.633
flat angles P-C4'-P energy: -22.198
tors. eta vs tors. theta energy: -29.413
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: 8
=====================================
Write number: 44
Temperature: 1.150000
Total energy: -466.579286 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -466.579286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -467.244788 (E_RNA)
where:
Base-Base interactions energy: -329.312
where: short stacking energy: -120.520
Base-Backbone interact. energy: -0.378
local terms energy: -137.554482
where:
bonds (distance) C4'-P energy: -27.902
bonds (distance) P-C4' energy: -29.440
flat angles C4'-P-C4' energy: -27.324
flat angles P-C4'-P energy: -19.591
tors. eta vs tors. theta energy: -33.297
Dist. restrs. and SS energy: 0.666 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 44
Temperature: 1.200000
Total energy: -466.107098 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -466.107098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -467.189407 (E_RNA)
where:
Base-Base interactions energy: -338.501
where: short stacking energy: -130.199
Base-Backbone interact. energy: 2.337
local terms energy: -131.025613
where:
bonds (distance) C4'-P energy: -18.751
bonds (distance) P-C4' energy: -26.263
flat angles C4'-P-C4' energy: -22.232
flat angles P-C4'-P energy: -21.189
tors. eta vs tors. theta energy: -42.591
Dist. restrs. and SS energy: 1.082 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 44
Temperature: 1.250000
Total energy: -444.849949 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -444.849949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -447.028097 (E_RNA)
where:
Base-Base interactions energy: -323.126
where: short stacking energy: -119.146
Base-Backbone interact. energy: -0.350
local terms energy: -123.552130
where:
bonds (distance) C4'-P energy: -25.560
bonds (distance) P-C4' energy: -27.578
flat angles C4'-P-C4' energy: -23.724
flat angles P-C4'-P energy: -12.082
tors. eta vs tors. theta energy: -34.608
Dist. restrs. and SS energy: 2.178 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 44
Temperature: 1.300000
Total energy: -328.121256 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -328.121256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -336.339647 (E_RNA)
where:
Base-Base interactions energy: -225.413
where: short stacking energy: -70.223
Base-Backbone interact. energy: -0.184
local terms energy: -110.742055
where:
bonds (distance) C4'-P energy: -24.021
bonds (distance) P-C4' energy: -28.871
flat angles C4'-P-C4' energy: -23.563
flat angles P-C4'-P energy: -15.118
tors. eta vs tors. theta energy: -19.169
Dist. restrs. and SS energy: 8.218 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 44
Temperature: 1.350000
Total energy: -368.859389 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -368.859389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -376.083366 (E_RNA)
where:
Base-Base interactions energy: -263.744
where: short stacking energy: -95.808
Base-Backbone interact. energy: -1.528
local terms energy: -110.811651
where:
bonds (distance) C4'-P energy: -22.258
bonds (distance) P-C4' energy: -30.838
flat angles C4'-P-C4' energy: -22.059
flat angles P-C4'-P energy: -14.335
tors. eta vs tors. theta energy: -21.321
Dist. restrs. and SS energy: 7.224 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 45
Temperature: 0.900000
Total energy: -561.717957 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.717957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.970936 (E_RNA)
where:
Base-Base interactions energy: -394.780
where: short stacking energy: -151.582
Base-Backbone interact. energy: -0.004
local terms energy: -167.187444
where:
bonds (distance) C4'-P energy: -31.341
bonds (distance) P-C4' energy: -28.357
flat angles C4'-P-C4' energy: -34.256
flat angles P-C4'-P energy: -23.877
tors. eta vs tors. theta energy: -49.356
Dist. restrs. and SS energy: 0.253 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 45
Temperature: 0.950000
Total energy: -548.683689 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.683689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.837627 (E_RNA)
where:
Base-Base interactions energy: -395.964
where: short stacking energy: -159.824
Base-Backbone interact. energy: -0.043
local terms energy: -153.236634
where:
bonds (distance) C4'-P energy: -25.198
bonds (distance) P-C4' energy: -28.111
flat angles C4'-P-C4' energy: -30.135
flat angles P-C4'-P energy: -21.655
tors. eta vs tors. theta energy: -48.137
Dist. restrs. and SS energy: 0.154 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.406 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 45
Temperature: 1.000000
Total energy: -522.277891 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.277891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.969673 (E_RNA)
where:
Base-Base interactions energy: -380.702
where: short stacking energy: -149.827
Base-Backbone interact. energy: 0.167
local terms energy: -143.600298
where:
bonds (distance) C4'-P energy: -22.372
bonds (distance) P-C4' energy: -24.900
flat angles C4'-P-C4' energy: -33.718
flat angles P-C4'-P energy: -22.771
tors. eta vs tors. theta energy: -39.840
Dist. restrs. and SS energy: 0.692 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.165 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 45
Temperature: 1.050000
Total energy: -514.298024 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.298024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.749639 (E_RNA)
where:
Base-Base interactions energy: -368.600
where: short stacking energy: -140.625
Base-Backbone interact. energy: -0.283
local terms energy: -145.988097
where:
bonds (distance) C4'-P energy: -28.290
bonds (distance) P-C4' energy: -24.022
flat angles C4'-P-C4' energy: -31.508
flat angles P-C4'-P energy: -17.372
tors. eta vs tors. theta energy: -44.796
Dist. restrs. and SS energy: 0.452 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.122 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 45
Temperature: 1.100000
Total energy: -478.305044 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -478.305044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -481.202591 (E_RNA)
where:
Base-Base interactions energy: -340.227
where: short stacking energy: -134.130
Base-Backbone interact. energy: 0.618
local terms energy: -141.593335
where:
bonds (distance) C4'-P energy: -26.629
bonds (distance) P-C4' energy: -24.980
flat angles C4'-P-C4' energy: -30.752
flat angles P-C4'-P energy: -21.509
tors. eta vs tors. theta energy: -37.723
Dist. restrs. and SS energy: 2.898 (S_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: 45
Temperature: 1.150000
Total energy: -485.161306 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -485.161306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -485.764187 (E_RNA)
where:
Base-Base interactions energy: -357.006
where: short stacking energy: -137.313
Base-Backbone interact. energy: -0.679
local terms energy: -128.079237
where:
bonds (distance) C4'-P energy: -26.341
bonds (distance) P-C4' energy: -25.941
flat angles C4'-P-C4' energy: -22.677
flat angles P-C4'-P energy: -11.556
tors. eta vs tors. theta energy: -41.564
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: 8
=====================================
Write number: 45
Temperature: 1.200000
Total energy: -452.246605 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -452.246605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -459.024134 (E_RNA)
where:
Base-Base interactions energy: -328.603
where: short stacking energy: -123.544
Base-Backbone interact. energy: -0.571
local terms energy: -129.849942
where:
bonds (distance) C4'-P energy: -24.405
bonds (distance) P-C4' energy: -26.396
flat angles C4'-P-C4' energy: -31.028
flat angles P-C4'-P energy: -17.436
tors. eta vs tors. theta energy: -30.586
Dist. restrs. and SS energy: 6.778 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 45
Temperature: 1.250000
Total energy: -452.120971 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -452.120971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -456.590884 (E_RNA)
where:
Base-Base interactions energy: -323.885
where: short stacking energy: -128.890
Base-Backbone interact. energy: -0.050
local terms energy: -132.655946
where:
bonds (distance) C4'-P energy: -22.902
bonds (distance) P-C4' energy: -25.449
flat angles C4'-P-C4' energy: -25.427
flat angles P-C4'-P energy: -22.643
tors. eta vs tors. theta energy: -36.236
Dist. restrs. and SS energy: 4.470 (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: 45
Temperature: 1.300000
Total energy: -320.687110 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -320.687110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -327.089723 (E_RNA)
where:
Base-Base interactions energy: -212.117
where: short stacking energy: -80.510
Base-Backbone interact. energy: 0.976
local terms energy: -115.948697
where:
bonds (distance) C4'-P energy: -28.856
bonds (distance) P-C4' energy: -30.785
flat angles C4'-P-C4' energy: -22.208
flat angles P-C4'-P energy: -13.277
tors. eta vs tors. theta energy: -20.822
Dist. restrs. and SS energy: 6.403 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 45
Temperature: 1.350000
Total energy: -341.272329 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -341.272329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -353.382319 (E_RNA)
where:
Base-Base interactions energy: -255.232
where: short stacking energy: -94.344
Base-Backbone interact. energy: 0.486
local terms energy: -98.636045
where:
bonds (distance) C4'-P energy: -21.590
bonds (distance) P-C4' energy: -23.631
flat angles C4'-P-C4' energy: -18.378
flat angles P-C4'-P energy: -20.696
tors. eta vs tors. theta energy: -14.340
Dist. restrs. and SS energy: 12.110 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 46
Temperature: 0.900000
Total energy: -551.371317 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.371317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.389601 (E_RNA)
where:
Base-Base interactions energy: -395.072
where: short stacking energy: -152.264
Base-Backbone interact. energy: -0.088
local terms energy: -156.229499
where:
bonds (distance) C4'-P energy: -28.682
bonds (distance) P-C4' energy: -32.285
flat angles C4'-P-C4' energy: -29.544
flat angles P-C4'-P energy: -21.875
tors. eta vs tors. theta energy: -43.844
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: 2
=====================================
Write number: 46
Temperature: 0.950000
Total energy: -548.314370 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.314370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.565626 (E_RNA)
where:
Base-Base interactions energy: -382.481
where: short stacking energy: -152.207
Base-Backbone interact. energy: -0.256
local terms energy: -165.828192
where:
bonds (distance) C4'-P energy: -28.643
bonds (distance) P-C4' energy: -32.130
flat angles C4'-P-C4' energy: -32.622
flat angles P-C4'-P energy: -24.741
tors. eta vs tors. theta energy: -47.692
Dist. restrs. and SS energy: 0.251 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 46
Temperature: 1.000000
Total energy: -518.947944 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.947944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.190894 (E_RNA)
where:
Base-Base interactions energy: -374.443
where: short stacking energy: -137.068
Base-Backbone interact. energy: 0.758
local terms energy: -145.506752
where:
bonds (distance) C4'-P energy: -26.005
bonds (distance) P-C4' energy: -28.386
flat angles C4'-P-C4' energy: -29.872
flat angles P-C4'-P energy: -24.920
tors. eta vs tors. theta energy: -36.325
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: 6
=====================================
Write number: 46
Temperature: 1.050000
Total energy: -515.190715 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.190715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.717495 (E_RNA)
where:
Base-Base interactions energy: -368.967
where: short stacking energy: -138.332
Base-Backbone interact. energy: -0.964
local terms energy: -145.786289
where:
bonds (distance) C4'-P energy: -28.814
bonds (distance) P-C4' energy: -22.867
flat angles C4'-P-C4' energy: -30.384
flat angles P-C4'-P energy: -23.107
tors. eta vs tors. theta energy: -40.615
Dist. restrs. and SS energy: 0.527 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 46
Temperature: 1.100000
Total energy: -479.948716 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -479.948716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -480.267062 (E_RNA)
where:
Base-Base interactions energy: -351.464
where: short stacking energy: -138.564
Base-Backbone interact. energy: -0.995
local terms energy: -127.808573
where:
bonds (distance) C4'-P energy: -26.820
bonds (distance) P-C4' energy: -26.959
flat angles C4'-P-C4' energy: -16.963
flat angles P-C4'-P energy: -19.446
tors. eta vs tors. theta energy: -37.620
Dist. restrs. and SS energy: 0.318 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 46
Temperature: 1.150000
Total energy: -470.430646 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -470.430646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -473.253973 (E_RNA)
where:
Base-Base interactions energy: -342.506
where: short stacking energy: -131.281
Base-Backbone interact. energy: -0.179
local terms energy: -130.568721
where:
bonds (distance) C4'-P energy: -23.388
bonds (distance) P-C4' energy: -24.755
flat angles C4'-P-C4' energy: -27.421
flat angles P-C4'-P energy: -21.439
tors. eta vs tors. theta energy: -33.566
Dist. restrs. and SS energy: 2.823 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 46
Temperature: 1.200000
Total energy: -457.141456 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -457.141456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -458.536864 (E_RNA)
where:
Base-Base interactions energy: -332.148
where: short stacking energy: -128.559
Base-Backbone interact. energy: 0.311
local terms energy: -126.699751
where:
bonds (distance) C4'-P energy: -25.364
bonds (distance) P-C4' energy: -24.808
flat angles C4'-P-C4' energy: -26.629
flat angles P-C4'-P energy: -16.149
tors. eta vs tors. theta energy: -33.750
Dist. restrs. and SS energy: 1.395 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 46
Temperature: 1.250000
Total energy: -453.660517 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -453.660517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -454.362246 (E_RNA)
where:
Base-Base interactions energy: -324.995
where: short stacking energy: -119.961
Base-Backbone interact. energy: -0.258
local terms energy: -129.109254
where:
bonds (distance) C4'-P energy: -23.676
bonds (distance) P-C4' energy: -22.062
flat angles C4'-P-C4' energy: -28.421
flat angles P-C4'-P energy: -19.323
tors. eta vs tors. theta energy: -35.627
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: 3
=====================================
Write number: 46
Temperature: 1.300000
Total energy: -357.407019 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -357.407019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -363.954688 (E_RNA)
where:
Base-Base interactions energy: -254.470
where: short stacking energy: -87.492
Base-Backbone interact. energy: -1.716
local terms energy: -107.768903
where:
bonds (distance) C4'-P energy: -31.169
bonds (distance) P-C4' energy: -19.299
flat angles C4'-P-C4' energy: -22.076
flat angles P-C4'-P energy: -15.443
tors. eta vs tors. theta energy: -19.781
Dist. restrs. and SS energy: 6.548 (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: 5
=====================================
Write number: 46
Temperature: 1.350000
Total energy: -306.494240 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -306.494240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -316.845603 (E_RNA)
where:
Base-Base interactions energy: -216.867
where: short stacking energy: -75.861
Base-Backbone interact. energy: -0.773
local terms energy: -99.557540
where:
bonds (distance) C4'-P energy: -27.142
bonds (distance) P-C4' energy: -29.882
flat angles C4'-P-C4' energy: -14.822
flat angles P-C4'-P energy: -12.414
tors. eta vs tors. theta energy: -15.296
Dist. restrs. and SS energy: 10.351 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.351 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 47
Temperature: 0.900000
Total energy: -557.688433 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.688433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.894728 (E_RNA)
where:
Base-Base interactions energy: -392.373
where: short stacking energy: -159.332
Base-Backbone interact. energy: -0.001
local terms energy: -165.519974
where:
bonds (distance) C4'-P energy: -31.074
bonds (distance) P-C4' energy: -31.710
flat angles C4'-P-C4' energy: -33.017
flat angles P-C4'-P energy: -23.911
tors. eta vs tors. theta energy: -45.807
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: 2
=====================================
Write number: 47
Temperature: 0.950000
Total energy: -557.442564 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.442564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.892549 (E_RNA)
where:
Base-Base interactions energy: -389.442
where: short stacking energy: -155.266
Base-Backbone interact. energy: -0.244
local terms energy: -168.205861
where:
bonds (distance) C4'-P energy: -29.750
bonds (distance) P-C4' energy: -33.853
flat angles C4'-P-C4' energy: -33.624
flat angles P-C4'-P energy: -21.977
tors. eta vs tors. theta energy: -49.001
Dist. restrs. and SS energy: 0.450 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 47
Temperature: 1.000000
Total energy: -524.485620 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.485620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.006734 (E_RNA)
where:
Base-Base interactions energy: -380.347
where: short stacking energy: -141.017
Base-Backbone interact. energy: -0.612
local terms energy: -144.047325
where:
bonds (distance) C4'-P energy: -25.006
bonds (distance) P-C4' energy: -20.872
flat angles C4'-P-C4' energy: -33.593
flat angles P-C4'-P energy: -24.545
tors. eta vs tors. theta energy: -40.032
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: 4, replica: 9
=====================================
Write number: 47
Temperature: 1.050000
Total energy: -500.724054 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.724054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.884028 (E_RNA)
where:
Base-Base interactions energy: -364.816
where: short stacking energy: -131.653
Base-Backbone interact. energy: 1.917
local terms energy: -137.985171
where:
bonds (distance) C4'-P energy: -27.018
bonds (distance) P-C4' energy: -26.340
flat angles C4'-P-C4' energy: -26.768
flat angles P-C4'-P energy: -17.643
tors. eta vs tors. theta energy: -40.216
Dist. restrs. and SS energy: 0.160 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 47
Temperature: 1.100000
Total energy: -505.049072 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.049072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.214528 (E_RNA)
where:
Base-Base interactions energy: -369.685
where: short stacking energy: -139.484
Base-Backbone interact. energy: -0.310
local terms energy: -135.219528
where:
bonds (distance) C4'-P energy: -24.974
bonds (distance) P-C4' energy: -20.793
flat angles C4'-P-C4' energy: -29.045
flat angles P-C4'-P energy: -18.429
tors. eta vs tors. theta energy: -41.979
Dist. restrs. and SS energy: 0.165 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 47
Temperature: 1.150000
Total energy: -474.024283 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -474.024283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -474.863008 (E_RNA)
where:
Base-Base interactions energy: -351.910
where: short stacking energy: -132.532
Base-Backbone interact. energy: 0.249
local terms energy: -123.202230
where:
bonds (distance) C4'-P energy: -23.355
bonds (distance) P-C4' energy: -20.477
flat angles C4'-P-C4' energy: -26.949
flat angles P-C4'-P energy: -16.497
tors. eta vs tors. theta energy: -35.924
Dist. restrs. and SS energy: 0.839 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 47
Temperature: 1.200000
Total energy: -455.390682 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -455.390682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -458.534365 (E_RNA)
where:
Base-Base interactions energy: -323.353
where: short stacking energy: -128.553
Base-Backbone interact. energy: -0.024
local terms energy: -135.156566
where:
bonds (distance) C4'-P energy: -18.660
bonds (distance) P-C4' energy: -27.393
flat angles C4'-P-C4' energy: -30.782
flat angles P-C4'-P energy: -21.699
tors. eta vs tors. theta energy: -36.623
Dist. restrs. and SS energy: 3.144 (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: 8
=====================================
Write number: 47
Temperature: 1.250000
Total energy: -466.725020 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -466.725020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -467.401722 (E_RNA)
where:
Base-Base interactions energy: -342.121
where: short stacking energy: -125.595
Base-Backbone interact. energy: 0.917
local terms energy: -126.198400
where:
bonds (distance) C4'-P energy: -20.931
bonds (distance) P-C4' energy: -23.305
flat angles C4'-P-C4' energy: -30.006
flat angles P-C4'-P energy: -19.192
tors. eta vs tors. theta energy: -32.765
Dist. restrs. and SS energy: 0.677 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 47
Temperature: 1.300000
Total energy: -370.277868 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -370.277868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -378.412249 (E_RNA)
where:
Base-Base interactions energy: -267.411
where: short stacking energy: -96.746
Base-Backbone interact. energy: 0.784
local terms energy: -111.993932
where:
bonds (distance) C4'-P energy: -14.780
bonds (distance) P-C4' energy: -26.547
flat angles C4'-P-C4' energy: -28.079
flat angles P-C4'-P energy: -18.762
tors. eta vs tors. theta energy: -23.827
Dist. restrs. and SS energy: 8.134 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.208 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 47
Temperature: 1.350000
Total energy: -343.128764 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -343.128764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -352.029542 (E_RNA)
where:
Base-Base interactions energy: -241.215
where: short stacking energy: -88.997
Base-Backbone interact. energy: 0.094
local terms energy: -110.908322
where:
bonds (distance) C4'-P energy: -19.286
bonds (distance) P-C4' energy: -29.357
flat angles C4'-P-C4' energy: -25.467
flat angles P-C4'-P energy: -15.359
tors. eta vs tors. theta energy: -21.440
Dist. restrs. and SS energy: 8.901 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 48
Temperature: 0.900000
Total energy: -556.555602 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.555602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.796449 (E_RNA)
where:
Base-Base interactions energy: -405.574
where: short stacking energy: -163.958
Base-Backbone interact. energy: -0.005
local terms energy: -151.217596
where:
bonds (distance) C4'-P energy: -22.155
bonds (distance) P-C4' energy: -19.992
flat angles C4'-P-C4' energy: -32.341
flat angles P-C4'-P energy: -27.097
tors. eta vs tors. theta energy: -49.633
Dist. restrs. and SS energy: 0.241 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 48
Temperature: 0.950000
Total energy: -547.571310 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.571310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.678839 (E_RNA)
where:
Base-Base interactions energy: -395.219
where: short stacking energy: -157.012
Base-Backbone interact. energy: -0.008
local terms energy: -152.644796
where:
bonds (distance) C4'-P energy: -28.434
bonds (distance) P-C4' energy: -26.614
flat angles C4'-P-C4' energy: -29.702
flat angles P-C4'-P energy: -23.503
tors. eta vs tors. theta energy: -44.392
Dist. restrs. and SS energy: 0.108 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.192 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 48
Temperature: 1.000000
Total energy: -523.509487 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.509487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.973887 (E_RNA)
where:
Base-Base interactions energy: -372.526
where: short stacking energy: -140.864
Base-Backbone interact. energy: 0.615
local terms energy: -152.063211
where:
bonds (distance) C4'-P energy: -26.427
bonds (distance) P-C4' energy: -27.709
flat angles C4'-P-C4' energy: -34.986
flat angles P-C4'-P energy: -23.136
tors. eta vs tors. theta energy: -39.806
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: 9
=====================================
Write number: 48
Temperature: 1.050000
Total energy: -504.307143 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.307143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.892152 (E_RNA)
where:
Base-Base interactions energy: -358.101
where: short stacking energy: -136.373
Base-Backbone interact. energy: -0.391
local terms energy: -146.987360
where:
bonds (distance) C4'-P energy: -25.216
bonds (distance) P-C4' energy: -26.788
flat angles C4'-P-C4' energy: -27.340
flat angles P-C4'-P energy: -24.520
tors. eta vs tors. theta energy: -43.122
Dist. restrs. and SS energy: 0.585 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.587 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 48
Temperature: 1.100000
Total energy: -507.920955 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.920955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.297128 (E_RNA)
where:
Base-Base interactions energy: -364.993
where: short stacking energy: -135.275
Base-Backbone interact. energy: -0.766
local terms energy: -142.537922
where:
bonds (distance) C4'-P energy: -29.412
bonds (distance) P-C4' energy: -25.369
flat angles C4'-P-C4' energy: -26.945
flat angles P-C4'-P energy: -21.037
tors. eta vs tors. theta energy: -39.773
Dist. restrs. and SS energy: 0.376 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 48
Temperature: 1.150000
Total energy: -484.112684 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -484.112684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -484.339142 (E_RNA)
where:
Base-Base interactions energy: -354.179
where: short stacking energy: -133.964
Base-Backbone interact. energy: 1.831
local terms energy: -131.991138
where:
bonds (distance) C4'-P energy: -19.092
bonds (distance) P-C4' energy: -22.994
flat angles C4'-P-C4' energy: -31.682
flat angles P-C4'-P energy: -20.628
tors. eta vs tors. theta energy: -37.596
Dist. restrs. and SS energy: 0.226 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 48
Temperature: 1.200000
Total energy: -459.143503 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -459.143503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -459.817803 (E_RNA)
where:
Base-Base interactions energy: -334.034
where: short stacking energy: -123.227
Base-Backbone interact. energy: -0.110
local terms energy: -125.674569
where:
bonds (distance) C4'-P energy: -21.146
bonds (distance) P-C4' energy: -28.411
flat angles C4'-P-C4' energy: -29.125
flat angles P-C4'-P energy: -14.377
tors. eta vs tors. theta energy: -32.615
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: 8
=====================================
Write number: 48
Temperature: 1.250000
Total energy: -459.968840 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -459.968840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -460.958758 (E_RNA)
where:
Base-Base interactions energy: -326.115
where: short stacking energy: -123.811
Base-Backbone interact. energy: 1.259
local terms energy: -136.102401
where:
bonds (distance) C4'-P energy: -19.856
bonds (distance) P-C4' energy: -27.934
flat angles C4'-P-C4' energy: -30.108
flat angles P-C4'-P energy: -18.043
tors. eta vs tors. theta energy: -40.162
Dist. restrs. and SS energy: 0.990 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 48
Temperature: 1.300000
Total energy: -343.065605 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -343.065605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -349.799636 (E_RNA)
where:
Base-Base interactions energy: -254.716
where: short stacking energy: -93.439
Base-Backbone interact. energy: 0.170
local terms energy: -95.253081
where:
bonds (distance) C4'-P energy: -19.635
bonds (distance) P-C4' energy: -17.416
flat angles C4'-P-C4' energy: -22.813
flat angles P-C4'-P energy: -16.834
tors. eta vs tors. theta energy: -18.554
Dist. restrs. and SS energy: 6.734 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 48
Temperature: 1.350000
Total energy: -331.063046 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -331.063046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -339.429607 (E_RNA)
where:
Base-Base interactions energy: -244.537
where: short stacking energy: -86.672
Base-Backbone interact. energy: 0.972
local terms energy: -95.864805
where:
bonds (distance) C4'-P energy: -18.417
bonds (distance) P-C4' energy: -19.182
flat angles C4'-P-C4' energy: -31.402
flat angles P-C4'-P energy: -10.134
tors. eta vs tors. theta energy: -16.731
Dist. restrs. and SS energy: 8.367 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 49
Temperature: 0.900000
Total energy: -563.126409 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.126409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.482671 (E_RNA)
where:
Base-Base interactions energy: -399.127
where: short stacking energy: -157.578
Base-Backbone interact. energy: -0.001
local terms energy: -164.355560
where:
bonds (distance) C4'-P energy: -29.211
bonds (distance) P-C4' energy: -31.539
flat angles C4'-P-C4' energy: -29.469
flat angles P-C4'-P energy: -25.554
tors. eta vs tors. theta energy: -48.582
Dist. restrs. and SS energy: 0.356 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 49
Temperature: 0.950000
Total energy: -531.890344 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.890344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.109645 (E_RNA)
where:
Base-Base interactions energy: -385.343
where: short stacking energy: -148.527
Base-Backbone interact. energy: 1.726
local terms energy: -148.845109
where:
bonds (distance) C4'-P energy: -21.231
bonds (distance) P-C4' energy: -29.736
flat angles C4'-P-C4' energy: -32.999
flat angles P-C4'-P energy: -25.134
tors. eta vs tors. theta energy: -39.745
Dist. restrs. and SS energy: 0.219 (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: 2
=====================================
Write number: 49
Temperature: 1.000000
Total energy: -547.267074 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.267074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.378617 (E_RNA)
where:
Base-Base interactions energy: -396.209
where: short stacking energy: -155.425
Base-Backbone interact. energy: -0.126
local terms energy: -152.461816
where:
bonds (distance) C4'-P energy: -21.750
bonds (distance) P-C4' energy: -31.690
flat angles C4'-P-C4' energy: -28.130
flat angles P-C4'-P energy: -23.657
tors. eta vs tors. theta energy: -47.235
Dist. restrs. and SS energy: 0.112 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.418 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 49
Temperature: 1.050000
Total energy: -513.218681 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.218681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.460340 (E_RNA)
where:
Base-Base interactions energy: -370.482
where: short stacking energy: -141.619
Base-Backbone interact. energy: -1.114
local terms energy: -141.864881
where:
bonds (distance) C4'-P energy: -28.644
bonds (distance) P-C4' energy: -24.136
flat angles C4'-P-C4' energy: -29.333
flat angles P-C4'-P energy: -19.053
tors. eta vs tors. theta energy: -40.699
Dist. restrs. and SS energy: 0.242 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 49
Temperature: 1.100000
Total energy: -503.325556 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.325556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.155822 (E_RNA)
where:
Base-Base interactions energy: -358.035
where: short stacking energy: -142.602
Base-Backbone interact. energy: -0.306
local terms energy: -145.814966
where:
bonds (distance) C4'-P energy: -23.481
bonds (distance) P-C4' energy: -33.355
flat angles C4'-P-C4' energy: -25.063
flat angles P-C4'-P energy: -20.040
tors. eta vs tors. theta energy: -43.876
Dist. restrs. and SS energy: 0.830 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 49
Temperature: 1.150000
Total energy: -470.956125 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -470.956125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -474.248399 (E_RNA)
where:
Base-Base interactions energy: -343.571
where: short stacking energy: -132.076
Base-Backbone interact. energy: 0.247
local terms energy: -130.924496
where:
bonds (distance) C4'-P energy: -23.729
bonds (distance) P-C4' energy: -21.007
flat angles C4'-P-C4' energy: -31.093
flat angles P-C4'-P energy: -19.941
tors. eta vs tors. theta energy: -35.155
Dist. restrs. and SS energy: 3.292 (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: 4
=====================================
Write number: 49
Temperature: 1.200000
Total energy: -470.781692 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -470.781692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -474.010031 (E_RNA)
where:
Base-Base interactions energy: -338.927
where: short stacking energy: -126.929
Base-Backbone interact. energy: 1.134
local terms energy: -136.216460
where:
bonds (distance) C4'-P energy: -22.256
bonds (distance) P-C4' energy: -28.652
flat angles C4'-P-C4' energy: -29.969
flat angles P-C4'-P energy: -16.802
tors. eta vs tors. theta energy: -38.538
Dist. restrs. and SS energy: 3.228 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 49
Temperature: 1.250000
Total energy: -449.834962 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -449.834962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -451.189358 (E_RNA)
where:
Base-Base interactions energy: -329.501
where: short stacking energy: -118.423
Base-Backbone interact. energy: 0.235
local terms energy: -121.923351
where:
bonds (distance) C4'-P energy: -18.494
bonds (distance) P-C4' energy: -26.680
flat angles C4'-P-C4' energy: -25.074
flat angles P-C4'-P energy: -18.387
tors. eta vs tors. theta energy: -33.288
Dist. restrs. and SS energy: 1.354 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 49
Temperature: 1.300000
Total energy: -360.129118 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -360.129118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -369.104409 (E_RNA)
where:
Base-Base interactions energy: -248.323
where: short stacking energy: -90.237
Base-Backbone interact. energy: 0.280
local terms energy: -121.061281
where:
bonds (distance) C4'-P energy: -21.787
bonds (distance) P-C4' energy: -30.668
flat angles C4'-P-C4' energy: -31.296
flat angles P-C4'-P energy: -16.529
tors. eta vs tors. theta energy: -20.781
Dist. restrs. and SS energy: 8.975 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 49
Temperature: 1.350000
Total energy: -333.602790 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -333.602790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -344.145412 (E_RNA)
where:
Base-Base interactions energy: -248.323
where: short stacking energy: -91.450
Base-Backbone interact. energy: 6.591
local terms energy: -103.700202
where:
bonds (distance) C4'-P energy: -22.578
bonds (distance) P-C4' energy: -24.729
flat angles C4'-P-C4' energy: -27.236
flat angles P-C4'-P energy: -13.575
tors. eta vs tors. theta energy: -15.582
Dist. restrs. and SS energy: 10.543 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.286 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 50
Temperature: 0.900000
Total energy: -560.861542 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.861542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.033679 (E_RNA)
where:
Base-Base interactions energy: -400.589
where: short stacking energy: -163.152
Base-Backbone interact. energy: -0.003
local terms energy: -160.442133
where:
bonds (distance) C4'-P energy: -26.438
bonds (distance) P-C4' energy: -32.176
flat angles C4'-P-C4' energy: -29.446
flat angles P-C4'-P energy: -23.033
tors. eta vs tors. theta energy: -49.350
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: 7
=====================================
Write number: 50
Temperature: 0.950000
Total energy: -512.992200 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.992200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.987890 (E_RNA)
where:
Base-Base interactions energy: -376.092
where: short stacking energy: -135.541
Base-Backbone interact. energy: 2.588
local terms energy: -141.483398
where:
bonds (distance) C4'-P energy: -25.164
bonds (distance) P-C4' energy: -18.869
flat angles C4'-P-C4' energy: -33.576
flat angles P-C4'-P energy: -27.799
tors. eta vs tors. theta energy: -36.075
Dist. restrs. and SS energy: 1.996 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 50
Temperature: 1.000000
Total energy: -514.818805 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.818805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.085097 (E_RNA)
where:
Base-Base interactions energy: -371.992
where: short stacking energy: -138.600
Base-Backbone interact. energy: 0.693
local terms energy: -143.785876
where:
bonds (distance) C4'-P energy: -22.717
bonds (distance) P-C4' energy: -31.700
flat angles C4'-P-C4' energy: -28.422
flat angles P-C4'-P energy: -20.548
tors. eta vs tors. theta energy: -40.399
Dist. restrs. and SS energy: 0.266 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 50
Temperature: 1.050000
Total energy: -529.069777 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.069777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.262021 (E_RNA)
where:
Base-Base interactions energy: -378.162
where: short stacking energy: -148.286
Base-Backbone interact. energy: -0.580
local terms energy: -150.642624
where:
bonds (distance) C4'-P energy: -27.312
bonds (distance) P-C4' energy: -27.533
flat angles C4'-P-C4' energy: -29.065
flat angles P-C4'-P energy: -22.631
tors. eta vs tors. theta energy: -44.101
Dist. restrs. and SS energy: 0.192 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.123 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 50
Temperature: 1.100000
Total energy: -516.784128 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.784128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.698532 (E_RNA)
where:
Base-Base interactions energy: -362.896
where: short stacking energy: -131.791
Base-Backbone interact. energy: -0.230
local terms energy: -154.572150
where:
bonds (distance) C4'-P energy: -27.932
bonds (distance) P-C4' energy: -27.999
flat angles C4'-P-C4' energy: -34.458
flat angles P-C4'-P energy: -19.535
tors. eta vs tors. theta energy: -44.649
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: 6, replica: 10
=====================================
Write number: 50
Temperature: 1.150000
Total energy: -466.102836 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -466.102836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -470.393951 (E_RNA)
where:
Base-Base interactions energy: -335.689
where: short stacking energy: -128.460
Base-Backbone interact. energy: -0.228
local terms energy: -134.476604
where:
bonds (distance) C4'-P energy: -26.297
bonds (distance) P-C4' energy: -25.679
flat angles C4'-P-C4' energy: -28.059
flat angles P-C4'-P energy: -21.385
tors. eta vs tors. theta energy: -33.057
Dist. restrs. and SS energy: 4.291 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 50
Temperature: 1.200000
Total energy: -469.867649 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -469.867649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -470.823833 (E_RNA)
where:
Base-Base interactions energy: -344.788
where: short stacking energy: -131.876
Base-Backbone interact. energy: 2.185
local terms energy: -128.220694
where:
bonds (distance) C4'-P energy: -20.163
bonds (distance) P-C4' energy: -28.811
flat angles C4'-P-C4' energy: -31.984
flat angles P-C4'-P energy: -13.968
tors. eta vs tors. theta energy: -33.295
Dist. restrs. and SS energy: 0.956 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 50
Temperature: 1.250000
Total energy: -438.416168 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -438.416168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -443.656331 (E_RNA)
where:
Base-Base interactions energy: -319.065
where: short stacking energy: -125.145
Base-Backbone interact. energy: 0.559
local terms energy: -125.150917
where:
bonds (distance) C4'-P energy: -18.979
bonds (distance) P-C4' energy: -27.560
flat angles C4'-P-C4' energy: -26.638
flat angles P-C4'-P energy: -14.570
tors. eta vs tors. theta energy: -37.404
Dist. restrs. and SS energy: 5.240 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 50
Temperature: 1.300000
Total energy: -359.993097 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -359.993097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -368.119465 (E_RNA)
where:
Base-Base interactions energy: -254.055
where: short stacking energy: -93.862
Base-Backbone interact. energy: -0.028
local terms energy: -115.493992
where:
bonds (distance) C4'-P energy: -27.619
bonds (distance) P-C4' energy: -26.705
flat angles C4'-P-C4' energy: -26.072
flat angles P-C4'-P energy: -13.753
tors. eta vs tors. theta energy: -21.345
Dist. restrs. and SS energy: 8.126 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.458 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 50
Temperature: 1.350000
Total energy: -325.029821 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -325.029821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -332.397645 (E_RNA)
where:
Base-Base interactions energy: -222.514
where: short stacking energy: -78.955
Base-Backbone interact. energy: -0.174
local terms energy: -109.709029
where:
bonds (distance) C4'-P energy: -19.387
bonds (distance) P-C4' energy: -24.695
flat angles C4'-P-C4' energy: -26.171
flat angles P-C4'-P energy: -11.362
tors. eta vs tors. theta energy: -28.094
Dist. restrs. and SS energy: 7.368 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 51
Temperature: 0.900000
Total energy: -570.802406 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -570.802406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -570.996212 (E_RNA)
where:
Base-Base interactions energy: -402.015
where: short stacking energy: -159.530
Base-Backbone interact. energy: -0.001
local terms energy: -168.980140
where:
bonds (distance) C4'-P energy: -27.212
bonds (distance) P-C4' energy: -30.518
flat angles C4'-P-C4' energy: -30.919
flat angles P-C4'-P energy: -28.592
tors. eta vs tors. theta energy: -51.740
Dist. restrs. and SS energy: 0.194 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 51
Temperature: 0.950000
Total energy: -526.853868 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.853868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.381493 (E_RNA)
where:
Base-Base interactions energy: -378.280
where: short stacking energy: -148.669
Base-Backbone interact. energy: -0.592
local terms energy: -148.509157
where:
bonds (distance) C4'-P energy: -25.543
bonds (distance) P-C4' energy: -24.451
flat angles C4'-P-C4' energy: -33.791
flat angles P-C4'-P energy: -25.013
tors. eta vs tors. theta energy: -39.710
Dist. restrs. and SS energy: 0.528 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 51
Temperature: 1.000000
Total energy: -507.124795 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.124795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.962364 (E_RNA)
where:
Base-Base interactions energy: -375.235
where: short stacking energy: -134.690
Base-Backbone interact. energy: 0.289
local terms energy: -133.016861
where:
bonds (distance) C4'-P energy: -24.772
bonds (distance) P-C4' energy: -20.516
flat angles C4'-P-C4' energy: -31.704
flat angles P-C4'-P energy: -18.558
tors. eta vs tors. theta energy: -37.467
Dist. restrs. and SS energy: 0.838 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 51
Temperature: 1.050000
Total energy: -520.452607 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.452607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.716380 (E_RNA)
where:
Base-Base interactions energy: -369.273
where: short stacking energy: -144.203
Base-Backbone interact. energy: -0.401
local terms energy: -151.042993
where:
bonds (distance) C4'-P energy: -27.962
bonds (distance) P-C4' energy: -24.323
flat angles C4'-P-C4' energy: -29.078
flat angles P-C4'-P energy: -25.881
tors. eta vs tors. theta energy: -43.799
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: 2
=====================================
Write number: 51
Temperature: 1.100000
Total energy: -528.278714 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.278714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.650163 (E_RNA)
where:
Base-Base interactions energy: -383.171
where: short stacking energy: -154.661
Base-Backbone interact. energy: -0.024
local terms energy: -150.670301
where:
bonds (distance) C4'-P energy: -22.969
bonds (distance) P-C4' energy: -27.374
flat angles C4'-P-C4' energy: -31.101
flat angles P-C4'-P energy: -21.087
tors. eta vs tors. theta energy: -48.140
Dist. restrs. and SS energy: 0.371 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 5.216 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 51
Temperature: 1.150000
Total energy: -477.649308 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -477.649308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -479.862396 (E_RNA)
where:
Base-Base interactions energy: -345.685
where: short stacking energy: -128.297
Base-Backbone interact. energy: 2.122
local terms energy: -136.299092
where:
bonds (distance) C4'-P energy: -20.005
bonds (distance) P-C4' energy: -29.643
flat angles C4'-P-C4' energy: -28.644
flat angles P-C4'-P energy: -21.024
tors. eta vs tors. theta energy: -36.984
Dist. restrs. and SS energy: 2.213 (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: 10
=====================================
Write number: 51
Temperature: 1.200000
Total energy: -452.709805 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -452.709805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -454.022631 (E_RNA)
where:
Base-Base interactions energy: -331.858
where: short stacking energy: -126.182
Base-Backbone interact. energy: 0.291
local terms energy: -122.455821
where:
bonds (distance) C4'-P energy: -19.195
bonds (distance) P-C4' energy: -26.428
flat angles C4'-P-C4' energy: -28.960
flat angles P-C4'-P energy: -17.162
tors. eta vs tors. theta energy: -30.712
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: 8, replica: 4
=====================================
Write number: 51
Temperature: 1.250000
Total energy: -442.303849 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -442.303849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -444.926822 (E_RNA)
where:
Base-Base interactions energy: -315.648
where: short stacking energy: -123.657
Base-Backbone interact. energy: -0.420
local terms energy: -128.858708
where:
bonds (distance) C4'-P energy: -24.326
bonds (distance) P-C4' energy: -21.997
flat angles C4'-P-C4' energy: -27.504
flat angles P-C4'-P energy: -21.799
tors. eta vs tors. theta energy: -33.233
Dist. restrs. and SS energy: 2.623 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 51
Temperature: 1.300000
Total energy: -360.821875 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -360.821875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -368.781841 (E_RNA)
where:
Base-Base interactions energy: -255.545
where: short stacking energy: -79.667
Base-Backbone interact. energy: 4.942
local terms energy: -118.179279
where:
bonds (distance) C4'-P energy: -28.805
bonds (distance) P-C4' energy: -26.900
flat angles C4'-P-C4' energy: -24.739
flat angles P-C4'-P energy: -16.516
tors. eta vs tors. theta energy: -21.220
Dist. restrs. and SS energy: 7.960 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 51
Temperature: 1.350000
Total energy: -339.794890 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -339.794890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -347.245331 (E_RNA)
where:
Base-Base interactions energy: -229.280
where: short stacking energy: -83.782
Base-Backbone interact. energy: 2.099
local terms energy: -120.064534
where:
bonds (distance) C4'-P energy: -27.994
bonds (distance) P-C4' energy: -24.428
flat angles C4'-P-C4' energy: -26.127
flat angles P-C4'-P energy: -18.585
tors. eta vs tors. theta energy: -22.931
Dist. restrs. and SS energy: 7.450 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 52
Temperature: 0.900000
Total energy: -560.931685 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.931685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.060037 (E_RNA)
where:
Base-Base interactions energy: -398.709
where: short stacking energy: -158.876
Base-Backbone interact. energy: -0.002
local terms energy: -162.349404
where:
bonds (distance) C4'-P energy: -26.853
bonds (distance) P-C4' energy: -30.145
flat angles C4'-P-C4' energy: -32.950
flat angles P-C4'-P energy: -24.232
tors. eta vs tors. theta energy: -48.170
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: 6
=====================================
Write number: 52
Temperature: 0.950000
Total energy: -521.859511 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.859511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.285801 (E_RNA)
where:
Base-Base interactions energy: -379.263
where: short stacking energy: -140.705
Base-Backbone interact. energy: 3.410
local terms energy: -146.432871
where:
bonds (distance) C4'-P energy: -32.230
bonds (distance) P-C4' energy: -24.056
flat angles C4'-P-C4' energy: -28.929
flat angles P-C4'-P energy: -21.890
tors. eta vs tors. theta energy: -39.327
Dist. restrs. and SS energy: 0.426 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 52
Temperature: 1.000000
Total energy: -520.843420 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.843420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.181699 (E_RNA)
where:
Base-Base interactions energy: -372.945
where: short stacking energy: -141.024
Base-Backbone interact. energy: -0.205
local terms energy: -148.031824
where:
bonds (distance) C4'-P energy: -24.340
bonds (distance) P-C4' energy: -27.828
flat angles C4'-P-C4' energy: -25.489
flat angles P-C4'-P energy: -24.577
tors. eta vs tors. theta energy: -45.798
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: 7
=====================================
Write number: 52
Temperature: 1.050000
Total energy: -512.550919 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.550919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.851682 (E_RNA)
where:
Base-Base interactions energy: -373.651
where: short stacking energy: -128.597
Base-Backbone interact. energy: 1.030
local terms energy: -141.516714
where:
bonds (distance) C4'-P energy: -21.172
bonds (distance) P-C4' energy: -28.632
flat angles C4'-P-C4' energy: -32.485
flat angles P-C4'-P energy: -22.987
tors. eta vs tors. theta energy: -36.241
Dist. restrs. and SS energy: 0.301 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.287 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 52
Temperature: 1.100000
Total energy: -524.664242 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.664242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.410768 (E_RNA)
where:
Base-Base interactions energy: -372.418
where: short stacking energy: -142.826
Base-Backbone interact. energy: -0.579
local terms energy: -152.414383
where:
bonds (distance) C4'-P energy: -22.249
bonds (distance) P-C4' energy: -26.847
flat angles C4'-P-C4' energy: -31.196
flat angles P-C4'-P energy: -25.436
tors. eta vs tors. theta energy: -46.687
Dist. restrs. and SS energy: 0.747 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 52
Temperature: 1.150000
Total energy: -484.507710 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -484.507710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -485.777063 (E_RNA)
where:
Base-Base interactions energy: -349.843
where: short stacking energy: -123.821
Base-Backbone interact. energy: 2.959
local terms energy: -138.892819
where:
bonds (distance) C4'-P energy: -25.026
bonds (distance) P-C4' energy: -26.844
flat angles C4'-P-C4' energy: -31.458
flat angles P-C4'-P energy: -20.572
tors. eta vs tors. theta energy: -34.993
Dist. restrs. and SS energy: 1.269 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 52
Temperature: 1.200000
Total energy: -454.153466 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -454.153466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -457.751955 (E_RNA)
where:
Base-Base interactions energy: -320.982
where: short stacking energy: -122.603
Base-Backbone interact. energy: 1.911
local terms energy: -138.680680
where:
bonds (distance) C4'-P energy: -26.600
bonds (distance) P-C4' energy: -28.799
flat angles C4'-P-C4' energy: -32.739
flat angles P-C4'-P energy: -15.884
tors. eta vs tors. theta energy: -34.659
Dist. restrs. and SS energy: 3.598 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 52
Temperature: 1.250000
Total energy: -451.342427 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -451.342427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -451.867059 (E_RNA)
where:
Base-Base interactions energy: -324.747
where: short stacking energy: -114.610
Base-Backbone interact. energy: -0.259
local terms energy: -126.861144
where:
bonds (distance) C4'-P energy: -21.477
bonds (distance) P-C4' energy: -26.706
flat angles C4'-P-C4' energy: -23.234
flat angles P-C4'-P energy: -21.459
tors. eta vs tors. theta energy: -33.986
Dist. restrs. and SS energy: 0.525 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 52
Temperature: 1.300000
Total energy: -367.376898 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -367.376898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -373.586802 (E_RNA)
where:
Base-Base interactions energy: -268.528
where: short stacking energy: -96.447
Base-Backbone interact. energy: 0.507
local terms energy: -105.566216
where:
bonds (distance) C4'-P energy: -16.397
bonds (distance) P-C4' energy: -26.472
flat angles C4'-P-C4' energy: -27.623
flat angles P-C4'-P energy: -16.032
tors. eta vs tors. theta energy: -19.042
Dist. restrs. and SS energy: 6.210 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 52
Temperature: 1.350000
Total energy: -363.619546 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -363.619546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -370.646467 (E_RNA)
where:
Base-Base interactions energy: -261.561
where: short stacking energy: -93.711
Base-Backbone interact. energy: 1.699
local terms energy: -110.784517
where:
bonds (distance) C4'-P energy: -22.091
bonds (distance) P-C4' energy: -27.202
flat angles C4'-P-C4' energy: -28.970
flat angles P-C4'-P energy: -13.859
tors. eta vs tors. theta energy: -18.663
Dist. restrs. and SS energy: 7.027 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 53
Temperature: 0.900000
Total energy: -566.992343 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -566.992343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -567.152432 (E_RNA)
where:
Base-Base interactions energy: -404.748
where: short stacking energy: -161.287
Base-Backbone interact. energy: -0.006
local terms energy: -162.397976
where:
bonds (distance) C4'-P energy: -27.887
bonds (distance) P-C4' energy: -27.546
flat angles C4'-P-C4' energy: -31.523
flat angles P-C4'-P energy: -28.317
tors. eta vs tors. theta energy: -47.125
Dist. restrs. and SS energy: 0.160 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 53
Temperature: 0.950000
Total energy: -534.032451 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.032451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.368983 (E_RNA)
where:
Base-Base interactions energy: -385.343
where: short stacking energy: -146.257
Base-Backbone interact. energy: -0.298
local terms energy: -148.727308
where:
bonds (distance) C4'-P energy: -22.859
bonds (distance) P-C4' energy: -27.280
flat angles C4'-P-C4' energy: -32.446
flat angles P-C4'-P energy: -23.479
tors. eta vs tors. theta energy: -42.664
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: 9
=====================================
Write number: 53
Temperature: 1.000000
Total energy: -530.066958 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.066958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.388458 (E_RNA)
where:
Base-Base interactions energy: -376.799
where: short stacking energy: -142.694
Base-Backbone interact. energy: -0.539
local terms energy: -153.051057
where:
bonds (distance) C4'-P energy: -23.514
bonds (distance) P-C4' energy: -31.316
flat angles C4'-P-C4' energy: -28.756
flat angles P-C4'-P energy: -26.300
tors. eta vs tors. theta energy: -43.165
Dist. restrs. and SS energy: 0.321 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 53
Temperature: 1.050000
Total energy: -524.862234 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.862234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.007558 (E_RNA)
where:
Base-Base interactions energy: -380.372
where: short stacking energy: -146.683
Base-Backbone interact. energy: -0.081
local terms energy: -144.554214
where:
bonds (distance) C4'-P energy: -21.933
bonds (distance) P-C4' energy: -26.178
flat angles C4'-P-C4' energy: -27.942
flat angles P-C4'-P energy: -23.831
tors. eta vs tors. theta energy: -44.670
Dist. restrs. and SS energy: 0.145 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 53
Temperature: 1.100000
Total energy: -485.950884 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -485.950884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -486.514650 (E_RNA)
where:
Base-Base interactions energy: -354.873
where: short stacking energy: -135.385
Base-Backbone interact. energy: -0.299
local terms energy: -132.354549
where:
bonds (distance) C4'-P energy: -23.166
bonds (distance) P-C4' energy: -26.659
flat angles C4'-P-C4' energy: -23.388
flat angles P-C4'-P energy: -19.158
tors. eta vs tors. theta energy: -39.983
Dist. restrs. and SS energy: 0.564 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.012 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 53
Temperature: 1.150000
Total energy: -471.814630 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -471.814630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -472.422331 (E_RNA)
where:
Base-Base interactions energy: -350.867
where: short stacking energy: -126.643
Base-Backbone interact. energy: -0.060
local terms energy: -121.494734
where:
bonds (distance) C4'-P energy: -22.774
bonds (distance) P-C4' energy: -21.179
flat angles C4'-P-C4' energy: -23.201
flat angles P-C4'-P energy: -17.594
tors. eta vs tors. theta energy: -36.746
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: 10
=====================================
Write number: 53
Temperature: 1.200000
Total energy: -483.835029 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -483.835029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -484.636790 (E_RNA)
where:
Base-Base interactions energy: -347.951
where: short stacking energy: -129.173
Base-Backbone interact. energy: -0.409
local terms energy: -136.276679
where:
bonds (distance) C4'-P energy: -25.714
bonds (distance) P-C4' energy: -23.105
flat angles C4'-P-C4' energy: -32.276
flat angles P-C4'-P energy: -18.774
tors. eta vs tors. theta energy: -36.407
Dist. restrs. and SS energy: 0.802 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 53
Temperature: 1.250000
Total energy: -442.115470 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -442.115470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -444.182673 (E_RNA)
where:
Base-Base interactions energy: -324.342
where: short stacking energy: -116.784
Base-Backbone interact. energy: -0.184
local terms energy: -119.656230
where:
bonds (distance) C4'-P energy: -21.598
bonds (distance) P-C4' energy: -27.776
flat angles C4'-P-C4' energy: -20.490
flat angles P-C4'-P energy: -19.801
tors. eta vs tors. theta energy: -29.992
Dist. restrs. and SS energy: 2.067 (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: 3
=====================================
Write number: 53
Temperature: 1.300000
Total energy: -355.901022 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -355.901022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -360.606574 (E_RNA)
where:
Base-Base interactions energy: -264.817
where: short stacking energy: -88.040
Base-Backbone interact. energy: 6.127
local terms energy: -101.916599
where:
bonds (distance) C4'-P energy: -13.474
bonds (distance) P-C4' energy: -24.176
flat angles C4'-P-C4' energy: -28.520
flat angles P-C4'-P energy: -19.472
tors. eta vs tors. theta energy: -16.274
Dist. restrs. and SS energy: 4.706 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 53
Temperature: 1.350000
Total energy: -361.979404 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -361.979404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -368.398392 (E_RNA)
where:
Base-Base interactions energy: -263.958
where: short stacking energy: -84.927
Base-Backbone interact. energy: -0.065
local terms energy: -104.375017
where:
bonds (distance) C4'-P energy: -26.862
bonds (distance) P-C4' energy: -24.150
flat angles C4'-P-C4' energy: -21.530
flat angles P-C4'-P energy: -15.051
tors. eta vs tors. theta energy: -16.781
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: 1, replica: 1
=====================================
Write number: 54
Temperature: 0.900000
Total energy: -562.146087 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.146087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.649816 (E_RNA)
where:
Base-Base interactions energy: -398.063
where: short stacking energy: -157.887
Base-Backbone interact. energy: -0.001
local terms energy: -164.585906
where:
bonds (distance) C4'-P energy: -29.149
bonds (distance) P-C4' energy: -29.955
flat angles C4'-P-C4' energy: -33.733
flat angles P-C4'-P energy: -24.986
tors. eta vs tors. theta energy: -46.764
Dist. restrs. and SS energy: 0.504 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 54
Temperature: 0.950000
Total energy: -531.724454 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.724454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.065890 (E_RNA)
where:
Base-Base interactions energy: -388.622
where: short stacking energy: -153.409
Base-Backbone interact. energy: -0.363
local terms energy: -143.104060
where:
bonds (distance) C4'-P energy: -24.331
bonds (distance) P-C4' energy: -27.868
flat angles C4'-P-C4' energy: -28.972
flat angles P-C4'-P energy: -21.458
tors. eta vs tors. theta energy: -40.474
Dist. restrs. and SS energy: 0.341 (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: 2
=====================================
Write number: 54
Temperature: 1.000000
Total energy: -540.529030 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.529030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.246514 (E_RNA)
where:
Base-Base interactions energy: -383.207
where: short stacking energy: -145.952
Base-Backbone interact. energy: -0.324
local terms energy: -157.715587
where:
bonds (distance) C4'-P energy: -32.306
bonds (distance) P-C4' energy: -25.218
flat angles C4'-P-C4' energy: -30.738
flat angles P-C4'-P energy: -23.650
tors. eta vs tors. theta energy: -45.803
Dist. restrs. and SS energy: 0.717 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 54
Temperature: 1.050000
Total energy: -511.953824 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.953824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.040481 (E_RNA)
where:
Base-Base interactions energy: -368.768
where: short stacking energy: -137.844
Base-Backbone interact. energy: -0.383
local terms energy: -142.889469
where:
bonds (distance) C4'-P energy: -22.311
bonds (distance) P-C4' energy: -25.318
flat angles C4'-P-C4' energy: -30.674
flat angles P-C4'-P energy: -21.000
tors. eta vs tors. theta energy: -43.586
Dist. restrs. and SS energy: 0.087 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 54
Temperature: 1.100000
Total energy: -483.754014 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -483.754014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -484.257254 (E_RNA)
where:
Base-Base interactions energy: -353.544
where: short stacking energy: -131.093
Base-Backbone interact. energy: -0.178
local terms energy: -130.535284
where:
bonds (distance) C4'-P energy: -16.791
bonds (distance) P-C4' energy: -27.513
flat angles C4'-P-C4' energy: -28.613
flat angles P-C4'-P energy: -22.981
tors. eta vs tors. theta energy: -34.638
Dist. restrs. and SS energy: 0.503 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 54
Temperature: 1.150000
Total energy: -486.253461 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -486.253461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -486.720399 (E_RNA)
where:
Base-Base interactions energy: -358.087
where: short stacking energy: -120.443
Base-Backbone interact. energy: 0.128
local terms energy: -128.760484
where:
bonds (distance) C4'-P energy: -29.344
bonds (distance) P-C4' energy: -24.858
flat angles C4'-P-C4' energy: -23.338
flat angles P-C4'-P energy: -20.861
tors. eta vs tors. theta energy: -30.360
Dist. restrs. and SS energy: 0.467 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 54
Temperature: 1.200000
Total energy: -470.804788 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -470.804788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -473.508020 (E_RNA)
where:
Base-Base interactions energy: -346.501
where: short stacking energy: -137.624
Base-Backbone interact. energy: 5.234
local terms energy: -132.241607
where:
bonds (distance) C4'-P energy: -26.098
bonds (distance) P-C4' energy: -21.093
flat angles C4'-P-C4' energy: -25.264
flat angles P-C4'-P energy: -21.951
tors. eta vs tors. theta energy: -37.836
Dist. restrs. and SS energy: 2.703 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 54
Temperature: 1.250000
Total energy: -456.934235 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -456.934235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -457.480884 (E_RNA)
where:
Base-Base interactions energy: -330.674
where: short stacking energy: -114.628
Base-Backbone interact. energy: 0.194
local terms energy: -127.000240
where:
bonds (distance) C4'-P energy: -26.695
bonds (distance) P-C4' energy: -28.553
flat angles C4'-P-C4' energy: -22.336
flat angles P-C4'-P energy: -15.321
tors. eta vs tors. theta energy: -34.096
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: 54
Temperature: 1.300000
Total energy: -342.388328 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -342.388328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -350.923509 (E_RNA)
where:
Base-Base interactions energy: -248.662
where: short stacking energy: -87.300
Base-Backbone interact. energy: 0.895
local terms energy: -103.511074
where:
bonds (distance) C4'-P energy: -19.508
bonds (distance) P-C4' energy: -30.224
flat angles C4'-P-C4' energy: -27.928
flat angles P-C4'-P energy: -11.321
tors. eta vs tors. theta energy: -14.531
Dist. restrs. and SS energy: 8.535 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.355 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 54
Temperature: 1.350000
Total energy: -361.362686 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -361.362686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -371.028963 (E_RNA)
where:
Base-Base interactions energy: -253.534
where: short stacking energy: -87.157
Base-Backbone interact. energy: -0.312
local terms energy: -117.182920
where:
bonds (distance) C4'-P energy: -27.906
bonds (distance) P-C4' energy: -29.681
flat angles C4'-P-C4' energy: -23.232
flat angles P-C4'-P energy: -15.091
tors. eta vs tors. theta energy: -21.273
Dist. restrs. and SS energy: 9.666 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 55
Temperature: 0.900000
Total energy: -566.571091 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -566.571091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -566.767472 (E_RNA)
where:
Base-Base interactions energy: -396.359
where: short stacking energy: -156.800
Base-Backbone interact. energy: -0.001
local terms energy: -170.407039
where:
bonds (distance) C4'-P energy: -30.363
bonds (distance) P-C4' energy: -30.051
flat angles C4'-P-C4' energy: -34.621
flat angles P-C4'-P energy: -25.370
tors. eta vs tors. theta energy: -50.002
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: 2
=====================================
Write number: 55
Temperature: 0.950000
Total energy: -537.795074 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.795074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.854906 (E_RNA)
where:
Base-Base interactions energy: -386.551
where: short stacking energy: -151.807
Base-Backbone interact. energy: -0.131
local terms energy: -151.173120
where:
bonds (distance) C4'-P energy: -27.231
bonds (distance) P-C4' energy: -23.261
flat angles C4'-P-C4' energy: -30.133
flat angles P-C4'-P energy: -26.937
tors. eta vs tors. theta energy: -43.611
Dist. restrs. and SS energy: 0.060 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 55
Temperature: 1.000000
Total energy: -520.844353 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.844353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.027837 (E_RNA)
where:
Base-Base interactions energy: -369.854
where: short stacking energy: -135.899
Base-Backbone interact. energy: -0.808
local terms energy: -150.365975
where:
bonds (distance) C4'-P energy: -27.366
bonds (distance) P-C4' energy: -29.257
flat angles C4'-P-C4' energy: -27.123
flat angles P-C4'-P energy: -23.667
tors. eta vs tors. theta energy: -42.953
Dist. restrs. and SS energy: 0.183 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 55
Temperature: 1.050000
Total energy: -514.841155 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.841155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.876456 (E_RNA)
where:
Base-Base interactions energy: -359.413
where: short stacking energy: -130.575
Base-Backbone interact. energy: -0.736
local terms energy: -154.727481
where:
bonds (distance) C4'-P energy: -25.400
bonds (distance) P-C4' energy: -30.673
flat angles C4'-P-C4' energy: -31.898
flat angles P-C4'-P energy: -24.351
tors. eta vs tors. theta energy: -42.405
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: 5, replica: 8
=====================================
Write number: 55
Temperature: 1.100000
Total energy: -484.595122 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -484.595122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -485.281384 (E_RNA)
where:
Base-Base interactions energy: -351.268
where: short stacking energy: -127.375
Base-Backbone interact. energy: 3.504
local terms energy: -137.517936
where:
bonds (distance) C4'-P energy: -26.846
bonds (distance) P-C4' energy: -20.267
flat angles C4'-P-C4' energy: -28.736
flat angles P-C4'-P energy: -25.211
tors. eta vs tors. theta energy: -36.458
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: 6, replica: 10
=====================================
Write number: 55
Temperature: 1.150000
Total energy: -469.637843 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -469.637843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -470.484035 (E_RNA)
where:
Base-Base interactions energy: -342.109
where: short stacking energy: -124.650
Base-Backbone interact. energy: 2.020
local terms energy: -130.394980
where:
bonds (distance) C4'-P energy: -22.207
bonds (distance) P-C4' energy: -30.971
flat angles C4'-P-C4' energy: -28.349
flat angles P-C4'-P energy: -18.085
tors. eta vs tors. theta energy: -30.783
Dist. restrs. and SS energy: 0.846 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 55
Temperature: 1.200000
Total energy: -489.195619 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -489.195619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -489.337077 (E_RNA)
where:
Base-Base interactions energy: -354.198
where: short stacking energy: -129.497
Base-Backbone interact. energy: 1.391
local terms energy: -136.530596
where:
bonds (distance) C4'-P energy: -22.240
bonds (distance) P-C4' energy: -22.585
flat angles C4'-P-C4' energy: -29.536
flat angles P-C4'-P energy: -21.977
tors. eta vs tors. theta energy: -40.192
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: 4
=====================================
Write number: 55
Temperature: 1.250000
Total energy: -458.281860 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -458.281860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -462.342470 (E_RNA)
where:
Base-Base interactions energy: -326.429
where: short stacking energy: -122.074
Base-Backbone interact. energy: -0.006
local terms energy: -135.907779
where:
bonds (distance) C4'-P energy: -29.638
bonds (distance) P-C4' energy: -24.994
flat angles C4'-P-C4' energy: -31.349
flat angles P-C4'-P energy: -14.331
tors. eta vs tors. theta energy: -35.596
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: 9, replica: 5
=====================================
Write number: 55
Temperature: 1.300000
Total energy: -337.527002 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -337.527002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -343.549142 (E_RNA)
where:
Base-Base interactions energy: -249.434
where: short stacking energy: -84.748
Base-Backbone interact. energy: 1.381
local terms energy: -95.496580
where:
bonds (distance) C4'-P energy: -10.519
bonds (distance) P-C4' energy: -23.391
flat angles C4'-P-C4' energy: -15.245
flat angles P-C4'-P energy: -22.957
tors. eta vs tors. theta energy: -23.384
Dist. restrs. and SS energy: 6.022 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 55
Temperature: 1.350000
Total energy: -358.858285 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -358.858285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -364.201952 (E_RNA)
where:
Base-Base interactions energy: -258.318
where: short stacking energy: -86.678
Base-Backbone interact. energy: 0.970
local terms energy: -106.854287
where:
bonds (distance) C4'-P energy: -23.158
bonds (distance) P-C4' energy: -20.804
flat angles C4'-P-C4' energy: -26.530
flat angles P-C4'-P energy: -14.067
tors. eta vs tors. theta energy: -22.296
Dist. restrs. and SS energy: 5.344 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 56
Temperature: 0.900000
Total energy: -549.363917 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.363917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.446337 (E_RNA)
where:
Base-Base interactions energy: -393.224
where: short stacking energy: -154.365
Base-Backbone interact. energy: -0.002
local terms energy: -156.221068
where:
bonds (distance) C4'-P energy: -24.454
bonds (distance) P-C4' energy: -25.513
flat angles C4'-P-C4' energy: -36.555
flat angles P-C4'-P energy: -20.910
tors. eta vs tors. theta energy: -48.789
Dist. restrs. and SS energy: 0.082 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 56
Temperature: 0.950000
Total energy: -560.042127 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.042127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.151647 (E_RNA)
where:
Base-Base interactions energy: -394.635
where: short stacking energy: -156.239
Base-Backbone interact. energy: -0.000
local terms energy: -165.516052
where:
bonds (distance) C4'-P energy: -31.124
bonds (distance) P-C4' energy: -28.008
flat angles C4'-P-C4' energy: -29.980
flat angles P-C4'-P energy: -28.461
tors. eta vs tors. theta energy: -47.943
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: 9
=====================================
Write number: 56
Temperature: 1.000000
Total energy: -519.121452 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.121452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.319907 (E_RNA)
where:
Base-Base interactions energy: -369.292
where: short stacking energy: -137.183
Base-Backbone interact. energy: -0.490
local terms energy: -149.537580
where:
bonds (distance) C4'-P energy: -26.531
bonds (distance) P-C4' energy: -30.266
flat angles C4'-P-C4' energy: -28.825
flat angles P-C4'-P energy: -25.378
tors. eta vs tors. theta energy: -38.537
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: 6
=====================================
Write number: 56
Temperature: 1.050000
Total energy: -515.493846 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.493846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.113122 (E_RNA)
where:
Base-Base interactions energy: -373.364
where: short stacking energy: -141.818
Base-Backbone interact. energy: 0.020
local terms energy: -142.769587
where:
bonds (distance) C4'-P energy: -27.093
bonds (distance) P-C4' energy: -22.132
flat angles C4'-P-C4' energy: -27.151
flat angles P-C4'-P energy: -21.212
tors. eta vs tors. theta energy: -45.182
Dist. restrs. and SS energy: 0.619 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 56
Temperature: 1.100000
Total energy: -476.911861 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -476.911861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -477.331414 (E_RNA)
where:
Base-Base interactions energy: -348.506
where: short stacking energy: -124.999
Base-Backbone interact. energy: 0.877
local terms energy: -129.702505
where:
bonds (distance) C4'-P energy: -27.078
bonds (distance) P-C4' energy: -26.150
flat angles C4'-P-C4' energy: -29.482
flat angles P-C4'-P energy: -13.298
tors. eta vs tors. theta energy: -33.695
Dist. restrs. and SS energy: 0.420 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 56
Temperature: 1.150000
Total energy: -475.345883 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -475.345883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -476.946575 (E_RNA)
where:
Base-Base interactions energy: -343.257
where: short stacking energy: -132.455
Base-Backbone interact. energy: -1.142
local terms energy: -132.547500
where:
bonds (distance) C4'-P energy: -22.518
bonds (distance) P-C4' energy: -29.276
flat angles C4'-P-C4' energy: -26.740
flat angles P-C4'-P energy: -20.813
tors. eta vs tors. theta energy: -33.201
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: 7, replica: 4
=====================================
Write number: 56
Temperature: 1.200000
Total energy: -470.559849 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -470.559849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -471.577056 (E_RNA)
where:
Base-Base interactions energy: -321.995
where: short stacking energy: -114.156
Base-Backbone interact. energy: -0.488
local terms energy: -149.093504
where:
bonds (distance) C4'-P energy: -28.404
bonds (distance) P-C4' energy: -31.746
flat angles C4'-P-C4' energy: -34.228
flat angles P-C4'-P energy: -18.750
tors. eta vs tors. theta energy: -35.966
Dist. restrs. and SS energy: 1.017 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 56
Temperature: 1.250000
Total energy: -466.049196 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -466.049196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -466.576038 (E_RNA)
where:
Base-Base interactions energy: -355.320
where: short stacking energy: -123.605
Base-Backbone interact. energy: 1.564
local terms energy: -112.917088
where:
bonds (distance) C4'-P energy: -9.702
bonds (distance) P-C4' energy: -28.525
flat angles C4'-P-C4' energy: -25.610
flat angles P-C4'-P energy: -14.019
tors. eta vs tors. theta energy: -35.061
Dist. restrs. and SS energy: 0.527 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.097 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 56
Temperature: 1.300000
Total energy: -356.440171 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -356.440171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -361.911263 (E_RNA)
where:
Base-Base interactions energy: -256.128
where: short stacking energy: -106.677
Base-Backbone interact. energy: 3.081
local terms energy: -108.864854
where:
bonds (distance) C4'-P energy: -16.995
bonds (distance) P-C4' energy: -21.500
flat angles C4'-P-C4' energy: -24.587
flat angles P-C4'-P energy: -23.396
tors. eta vs tors. theta energy: -22.387
Dist. restrs. and SS energy: 5.471 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 56
Temperature: 1.350000
Total energy: -347.365897 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -347.365897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -356.071567 (E_RNA)
where:
Base-Base interactions energy: -244.851
where: short stacking energy: -88.466
Base-Backbone interact. energy: 0.244
local terms energy: -111.464480
where:
bonds (distance) C4'-P energy: -25.691
bonds (distance) P-C4' energy: -25.452
flat angles C4'-P-C4' energy: -24.020
flat angles P-C4'-P energy: -13.364
tors. eta vs tors. theta energy: -22.938
Dist. restrs. and SS energy: 8.706 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 57
Temperature: 0.900000
Total energy: -563.110773 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.110773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.166665 (E_RNA)
where:
Base-Base interactions energy: -401.885
where: short stacking energy: -160.446
Base-Backbone interact. energy: -0.015
local terms energy: -161.267246
where:
bonds (distance) C4'-P energy: -25.457
bonds (distance) P-C4' energy: -25.812
flat angles C4'-P-C4' energy: -36.556
flat angles P-C4'-P energy: -25.145
tors. eta vs tors. theta energy: -48.297
Dist. restrs. and SS energy: 0.056 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 57
Temperature: 0.950000
Total energy: -554.742905 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.742905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.031441 (E_RNA)
where:
Base-Base interactions energy: -398.601
where: short stacking energy: -151.244
Base-Backbone interact. energy: -0.006
local terms energy: -156.424634
where:
bonds (distance) C4'-P energy: -27.833
bonds (distance) P-C4' energy: -26.849
flat angles C4'-P-C4' energy: -30.861
flat angles P-C4'-P energy: -23.016
tors. eta vs tors. theta energy: -47.866
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: 9
=====================================
Write number: 57
Temperature: 1.000000
Total energy: -523.927987 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.927987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.210770 (E_RNA)
where:
Base-Base interactions energy: -373.413
where: short stacking energy: -144.594
Base-Backbone interact. energy: -0.355
local terms energy: -151.010985
where:
bonds (distance) C4'-P energy: -28.737
bonds (distance) P-C4' energy: -32.745
flat angles C4'-P-C4' energy: -24.454
flat angles P-C4'-P energy: -22.584
tors. eta vs tors. theta energy: -42.491
Dist. restrs. and SS energy: 0.283 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.568 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 57
Temperature: 1.050000
Total energy: -513.881897 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.881897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.207349 (E_RNA)
where:
Base-Base interactions energy: -373.994
where: short stacking energy: -142.837
Base-Backbone interact. energy: -0.100
local terms energy: -140.113752
where:
bonds (distance) C4'-P energy: -22.279
bonds (distance) P-C4' energy: -20.829
flat angles C4'-P-C4' energy: -27.686
flat angles P-C4'-P energy: -23.588
tors. eta vs tors. theta energy: -45.733
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: 8
=====================================
Write number: 57
Temperature: 1.100000
Total energy: -475.899913 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -475.899913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -476.455233 (E_RNA)
where:
Base-Base interactions energy: -354.258
where: short stacking energy: -129.185
Base-Backbone interact. energy: 0.094
local terms energy: -122.291156
where:
bonds (distance) C4'-P energy: -19.334
bonds (distance) P-C4' energy: -22.476
flat angles C4'-P-C4' energy: -27.764
flat angles P-C4'-P energy: -18.515
tors. eta vs tors. theta energy: -34.201
Dist. restrs. and SS energy: 0.555 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 57
Temperature: 1.150000
Total energy: -492.223786 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -492.223786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -493.493754 (E_RNA)
where:
Base-Base interactions energy: -353.397
where: short stacking energy: -133.661
Base-Backbone interact. energy: 2.091
local terms energy: -142.188096
where:
bonds (distance) C4'-P energy: -24.507
bonds (distance) P-C4' energy: -27.064
flat angles C4'-P-C4' energy: -33.178
flat angles P-C4'-P energy: -21.829
tors. eta vs tors. theta energy: -35.610
Dist. restrs. and SS energy: 1.270 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 57
Temperature: 1.200000
Total energy: -461.305326 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -461.305326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -462.643100 (E_RNA)
where:
Base-Base interactions energy: -342.279
where: short stacking energy: -127.966
Base-Backbone interact. energy: -0.763
local terms energy: -119.600352
where:
bonds (distance) C4'-P energy: -22.475
bonds (distance) P-C4' energy: -23.193
flat angles C4'-P-C4' energy: -22.134
flat angles P-C4'-P energy: -18.140
tors. eta vs tors. theta energy: -33.658
Dist. restrs. and SS energy: 1.338 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 57
Temperature: 1.250000
Total energy: -464.534656 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -464.534656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -466.126129 (E_RNA)
where:
Base-Base interactions energy: -340.944
where: short stacking energy: -117.474
Base-Backbone interact. energy: 0.743
local terms energy: -125.925152
where:
bonds (distance) C4'-P energy: -22.255
bonds (distance) P-C4' energy: -26.604
flat angles C4'-P-C4' energy: -26.625
flat angles P-C4'-P energy: -18.851
tors. eta vs tors. theta energy: -31.590
Dist. restrs. and SS energy: 1.591 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 57
Temperature: 1.300000
Total energy: -361.385780 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -361.385780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -371.196860 (E_RNA)
where:
Base-Base interactions energy: -257.702
where: short stacking energy: -107.207
Base-Backbone interact. energy: 0.865
local terms energy: -114.359819
where:
bonds (distance) C4'-P energy: -23.976
bonds (distance) P-C4' energy: -19.728
flat angles C4'-P-C4' energy: -30.508
flat angles P-C4'-P energy: -18.248
tors. eta vs tors. theta energy: -21.899
Dist. restrs. and SS energy: 9.811 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 57
Temperature: 1.350000
Total energy: -349.836051 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -349.836051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -357.029978 (E_RNA)
where:
Base-Base interactions energy: -251.131
where: short stacking energy: -90.571
Base-Backbone interact. energy: 0.977
local terms energy: -106.875569
where:
bonds (distance) C4'-P energy: -27.121
bonds (distance) P-C4' energy: -23.961
flat angles C4'-P-C4' energy: -24.288
flat angles P-C4'-P energy: -13.004
tors. eta vs tors. theta energy: -18.502
Dist. restrs. and SS energy: 7.194 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 58
Temperature: 0.900000
Total energy: -546.299020 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.299020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.911144 (E_RNA)
where:
Base-Base interactions energy: -378.516
where: short stacking energy: -151.367
Base-Backbone interact. energy: -0.248
local terms energy: -168.147855
where:
bonds (distance) C4'-P energy: -32.460
bonds (distance) P-C4' energy: -31.734
flat angles C4'-P-C4' energy: -31.620
flat angles P-C4'-P energy: -23.934
tors. eta vs tors. theta energy: -48.399
Dist. restrs. and SS energy: 0.612 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 58
Temperature: 0.950000
Total energy: -549.588704 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.588704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.798206 (E_RNA)
where:
Base-Base interactions energy: -387.326
where: short stacking energy: -149.634
Base-Backbone interact. energy: -0.135
local terms energy: -162.337148
where:
bonds (distance) C4'-P energy: -29.543
bonds (distance) P-C4' energy: -30.189
flat angles C4'-P-C4' energy: -31.845
flat angles P-C4'-P energy: -23.732
tors. eta vs tors. theta energy: -47.028
Dist. restrs. and SS energy: 0.210 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 58
Temperature: 1.000000
Total energy: -521.930597 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.930597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.306889 (E_RNA)
where:
Base-Base interactions energy: -369.959
where: short stacking energy: -135.063
Base-Backbone interact. energy: -0.580
local terms energy: -152.020992
where:
bonds (distance) C4'-P energy: -32.006
bonds (distance) P-C4' energy: -28.616
flat angles C4'-P-C4' energy: -30.151
flat angles P-C4'-P energy: -20.034
tors. eta vs tors. theta energy: -41.213
Dist. restrs. and SS energy: 0.376 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.253 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 58
Temperature: 1.050000
Total energy: -515.664540 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.664540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.813370 (E_RNA)
where:
Base-Base interactions energy: -374.977
where: short stacking energy: -140.690
Base-Backbone interact. energy: -0.626
local terms energy: -140.210515
where:
bonds (distance) C4'-P energy: -28.993
bonds (distance) P-C4' energy: -21.856
flat angles C4'-P-C4' energy: -29.529
flat angles P-C4'-P energy: -22.493
tors. eta vs tors. theta energy: -37.339
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: 8
=====================================
Write number: 58
Temperature: 1.100000
Total energy: -480.384079 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -480.384079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -480.826500 (E_RNA)
where:
Base-Base interactions energy: -342.098
where: short stacking energy: -116.422
Base-Backbone interact. energy: -1.752
local terms energy: -136.976894
where:
bonds (distance) C4'-P energy: -30.063
bonds (distance) P-C4' energy: -23.179
flat angles C4'-P-C4' energy: -31.576
flat angles P-C4'-P energy: -20.564
tors. eta vs tors. theta energy: -31.595
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: 10
=====================================
Write number: 58
Temperature: 1.150000
Total energy: -485.410318 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -485.410318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -486.213504 (E_RNA)
where:
Base-Base interactions energy: -337.058
where: short stacking energy: -131.244
Base-Backbone interact. energy: -0.412
local terms energy: -148.742621
where:
bonds (distance) C4'-P energy: -32.280
bonds (distance) P-C4' energy: -27.819
flat angles C4'-P-C4' energy: -30.405
flat angles P-C4'-P energy: -20.663
tors. eta vs tors. theta energy: -37.576
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: 4
=====================================
Write number: 58
Temperature: 1.200000
Total energy: -457.711230 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -457.711230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -459.739582 (E_RNA)
where:
Base-Base interactions energy: -332.769
where: short stacking energy: -120.155
Base-Backbone interact. energy: -0.076
local terms energy: -126.894400
where:
bonds (distance) C4'-P energy: -23.676
bonds (distance) P-C4' energy: -27.761
flat angles C4'-P-C4' energy: -28.701
flat angles P-C4'-P energy: -15.006
tors. eta vs tors. theta energy: -31.750
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: 8, replica: 7
=====================================
Write number: 58
Temperature: 1.250000
Total energy: -450.145718 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -450.145718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -451.222055 (E_RNA)
where:
Base-Base interactions energy: -336.046
where: short stacking energy: -123.414
Base-Backbone interact. energy: 0.060
local terms energy: -115.235706
where:
bonds (distance) C4'-P energy: -17.869
bonds (distance) P-C4' energy: -26.816
flat angles C4'-P-C4' energy: -25.763
flat angles P-C4'-P energy: -15.569
tors. eta vs tors. theta energy: -29.219
Dist. restrs. and SS energy: 1.076 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 58
Temperature: 1.300000
Total energy: -363.590596 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -363.590596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -368.148567 (E_RNA)
where:
Base-Base interactions energy: -272.181
where: short stacking energy: -92.521
Base-Backbone interact. energy: -0.104
local terms energy: -95.863836
where:
bonds (distance) C4'-P energy: -15.795
bonds (distance) P-C4' energy: -25.171
flat angles C4'-P-C4' energy: -24.889
flat angles P-C4'-P energy: -9.793
tors. eta vs tors. theta energy: -20.215
Dist. restrs. and SS energy: 4.558 (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: 58
Temperature: 1.350000
Total energy: -338.729640 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -338.729640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -342.813234 (E_RNA)
where:
Base-Base interactions energy: -227.575
where: short stacking energy: -88.997
Base-Backbone interact. energy: -1.248
local terms energy: -114.736000
where:
bonds (distance) C4'-P energy: -22.684
bonds (distance) P-C4' energy: -30.096
flat angles C4'-P-C4' energy: -23.202
flat angles P-C4'-P energy: -18.368
tors. eta vs tors. theta energy: -20.386
Dist. restrs. and SS energy: 4.084 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.746 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 59
Temperature: 0.900000
Total energy: -549.535743 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.535743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.868153 (E_RNA)
where:
Base-Base interactions energy: -390.723
where: short stacking energy: -159.613
Base-Backbone interact. energy: -0.045
local terms energy: -159.100487
where:
bonds (distance) C4'-P energy: -28.142
bonds (distance) P-C4' energy: -26.502
flat angles C4'-P-C4' energy: -33.693
flat angles P-C4'-P energy: -21.499
tors. eta vs tors. theta energy: -49.265
Dist. restrs. and SS energy: 0.332 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 59
Temperature: 0.950000
Total energy: -535.036685 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.036685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.292323 (E_RNA)
where:
Base-Base interactions energy: -380.370
where: short stacking energy: -145.519
Base-Backbone interact. energy: -0.189
local terms energy: -154.733558
where:
bonds (distance) C4'-P energy: -30.081
bonds (distance) P-C4' energy: -33.160
flat angles C4'-P-C4' energy: -30.080
flat angles P-C4'-P energy: -18.266
tors. eta vs tors. theta energy: -43.145
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: 1
=====================================
Write number: 59
Temperature: 1.000000
Total energy: -544.236633 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.236633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.483565 (E_RNA)
where:
Base-Base interactions energy: -393.884
where: short stacking energy: -152.190
Base-Backbone interact. energy: -0.023
local terms energy: -150.577409
where:
bonds (distance) C4'-P energy: -27.638
bonds (distance) P-C4' energy: -23.943
flat angles C4'-P-C4' energy: -30.636
flat angles P-C4'-P energy: -22.110
tors. eta vs tors. theta energy: -46.251
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: 6
=====================================
Write number: 59
Temperature: 1.050000
Total energy: -505.775683 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.775683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.078024 (E_RNA)
where:
Base-Base interactions energy: -371.520
where: short stacking energy: -137.329
Base-Backbone interact. energy: -0.484
local terms energy: -134.650360
where:
bonds (distance) C4'-P energy: -24.305
bonds (distance) P-C4' energy: -28.573
flat angles C4'-P-C4' energy: -24.831
flat angles P-C4'-P energy: -16.603
tors. eta vs tors. theta energy: -40.339
Dist. restrs. and SS energy: 0.302 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.577 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 59
Temperature: 1.100000
Total energy: -480.683670 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -480.683670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -481.569657 (E_RNA)
where:
Base-Base interactions energy: -342.872
where: short stacking energy: -128.735
Base-Backbone interact. energy: 0.068
local terms energy: -138.907998
where:
bonds (distance) C4'-P energy: -26.816
bonds (distance) P-C4' energy: -30.410
flat angles C4'-P-C4' energy: -24.489
flat angles P-C4'-P energy: -22.939
tors. eta vs tors. theta energy: -34.254
Dist. restrs. and SS energy: 0.886 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.143 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 59
Temperature: 1.150000
Total energy: -493.338033 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -493.338033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -494.067153 (E_RNA)
where:
Base-Base interactions energy: -362.628
where: short stacking energy: -138.253
Base-Backbone interact. energy: 9.514
local terms energy: -140.953020
where:
bonds (distance) C4'-P energy: -28.227
bonds (distance) P-C4' energy: -30.621
flat angles C4'-P-C4' energy: -27.886
flat angles P-C4'-P energy: -18.449
tors. eta vs tors. theta energy: -35.769
Dist. restrs. and SS energy: 0.729 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 59
Temperature: 1.200000
Total energy: -437.801882 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -437.801882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -448.665249 (E_RNA)
where:
Base-Base interactions energy: -311.511
where: short stacking energy: -122.660
Base-Backbone interact. energy: -0.145
local terms energy: -137.008605
where:
bonds (distance) C4'-P energy: -21.296
bonds (distance) P-C4' energy: -28.891
flat angles C4'-P-C4' energy: -26.671
flat angles P-C4'-P energy: -22.173
tors. eta vs tors. theta energy: -37.977
Dist. restrs. and SS energy: 10.863 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 59
Temperature: 1.250000
Total energy: -478.593176 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -478.593176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -482.920103 (E_RNA)
where:
Base-Base interactions energy: -349.406
where: short stacking energy: -133.549
Base-Backbone interact. energy: 0.389
local terms energy: -133.903537
where:
bonds (distance) C4'-P energy: -25.785
bonds (distance) P-C4' energy: -21.881
flat angles C4'-P-C4' energy: -32.189
flat angles P-C4'-P energy: -16.893
tors. eta vs tors. theta energy: -37.155
Dist. restrs. and SS energy: 4.327 (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: 3
=====================================
Write number: 59
Temperature: 1.300000
Total energy: -350.972347 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -350.972347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -358.778771 (E_RNA)
where:
Base-Base interactions energy: -256.753
where: short stacking energy: -94.391
Base-Backbone interact. energy: 0.162
local terms energy: -102.187970
where:
bonds (distance) C4'-P energy: -18.845
bonds (distance) P-C4' energy: -30.929
flat angles C4'-P-C4' energy: -28.427
flat angles P-C4'-P energy: -8.861
tors. eta vs tors. theta energy: -15.127
Dist. restrs. and SS energy: 7.806 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 59
Temperature: 1.350000
Total energy: -298.629518 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -298.629518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -308.856512 (E_RNA)
where:
Base-Base interactions energy: -214.239
where: short stacking energy: -79.215
Base-Backbone interact. energy: -0.256
local terms energy: -96.890215
where:
bonds (distance) C4'-P energy: -19.015
bonds (distance) P-C4' energy: -23.401
flat angles C4'-P-C4' energy: -29.182
flat angles P-C4'-P energy: -12.236
tors. eta vs tors. theta energy: -13.056
Dist. restrs. and SS energy: 10.227 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.528 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 60
Temperature: 0.900000
Total energy: -536.731897 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.731897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.796513 (E_RNA)
where:
Base-Base interactions energy: -379.652
where: short stacking energy: -146.005
Base-Backbone interact. energy: -0.476
local terms energy: -156.668320
where:
bonds (distance) C4'-P energy: -30.875
bonds (distance) P-C4' energy: -29.342
flat angles C4'-P-C4' energy: -29.660
flat angles P-C4'-P energy: -22.645
tors. eta vs tors. theta energy: -44.146
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: 2, replica: 2
=====================================
Write number: 60
Temperature: 0.950000
Total energy: -550.633487 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.633487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.270764 (E_RNA)
where:
Base-Base interactions energy: -399.419
where: short stacking energy: -158.341
Base-Backbone interact. energy: -0.002
local terms energy: -151.849002
where:
bonds (distance) C4'-P energy: -19.346
bonds (distance) P-C4' energy: -29.839
flat angles C4'-P-C4' energy: -32.435
flat angles P-C4'-P energy: -20.637
tors. eta vs tors. theta energy: -49.591
Dist. restrs. and SS energy: 0.637 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 60
Temperature: 1.000000
Total energy: -547.743574 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.743574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.002995 (E_RNA)
where:
Base-Base interactions energy: -389.074
where: short stacking energy: -156.263
Base-Backbone interact. energy: -0.001
local terms energy: -158.928113
where:
bonds (distance) C4'-P energy: -24.965
bonds (distance) P-C4' energy: -26.400
flat angles C4'-P-C4' energy: -33.821
flat angles P-C4'-P energy: -24.626
tors. eta vs tors. theta energy: -49.117
Dist. restrs. and SS energy: 0.259 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 60
Temperature: 1.050000
Total energy: -504.583479 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.583479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.781093 (E_RNA)
where:
Base-Base interactions energy: -359.812
where: short stacking energy: -140.115
Base-Backbone interact. energy: 1.776
local terms energy: -146.745269
where:
bonds (distance) C4'-P energy: -24.926
bonds (distance) P-C4' energy: -28.565
flat angles C4'-P-C4' energy: -29.463
flat angles P-C4'-P energy: -22.026
tors. eta vs tors. theta energy: -41.765
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: 8
=====================================
Write number: 60
Temperature: 1.100000
Total energy: -478.590703 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -478.590703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -479.018592 (E_RNA)
where:
Base-Base interactions energy: -339.895
where: short stacking energy: -122.846
Base-Backbone interact. energy: -0.838
local terms energy: -138.285475
where:
bonds (distance) C4'-P energy: -27.225
bonds (distance) P-C4' energy: -23.047
flat angles C4'-P-C4' energy: -30.240
flat angles P-C4'-P energy: -20.126
tors. eta vs tors. theta energy: -37.648
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: 10
=====================================
Write number: 60
Temperature: 1.150000
Total energy: -469.146732 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -469.146732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -469.755116 (E_RNA)
where:
Base-Base interactions energy: -346.654
where: short stacking energy: -133.762
Base-Backbone interact. energy: 1.257
local terms energy: -124.358542
where:
bonds (distance) C4'-P energy: -22.476
bonds (distance) P-C4' energy: -27.238
flat angles C4'-P-C4' energy: -22.627
flat angles P-C4'-P energy: -17.477
tors. eta vs tors. theta energy: -34.541
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: 7
=====================================
Write number: 60
Temperature: 1.200000
Total energy: -465.414748 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -465.414748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -466.365819 (E_RNA)
where:
Base-Base interactions energy: -330.827
where: short stacking energy: -124.696
Base-Backbone interact. energy: -0.883
local terms energy: -134.655226
where:
bonds (distance) C4'-P energy: -22.737
bonds (distance) P-C4' energy: -29.115
flat angles C4'-P-C4' energy: -31.266
flat angles P-C4'-P energy: -16.421
tors. eta vs tors. theta energy: -35.116
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: 8, replica: 4
=====================================
Write number: 60
Temperature: 1.250000
Total energy: -452.127385 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -452.127385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -452.790653 (E_RNA)
where:
Base-Base interactions energy: -318.583
where: short stacking energy: -114.480
Base-Backbone interact. energy: -0.455
local terms energy: -133.752736
where:
bonds (distance) C4'-P energy: -29.623
bonds (distance) P-C4' energy: -23.532
flat angles C4'-P-C4' energy: -27.323
flat angles P-C4'-P energy: -17.157
tors. eta vs tors. theta energy: -36.118
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: 60
Temperature: 1.300000
Total energy: -330.146705 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -330.146705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -338.430861 (E_RNA)
where:
Base-Base interactions energy: -236.589
where: short stacking energy: -79.461
Base-Backbone interact. energy: -0.432
local terms energy: -102.191680
where:
bonds (distance) C4'-P energy: -22.345
bonds (distance) P-C4' energy: -26.877
flat angles C4'-P-C4' energy: -26.998
flat angles P-C4'-P energy: -7.598
tors. eta vs tors. theta energy: -18.374
Dist. restrs. and SS energy: 8.284 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.781 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 60
Temperature: 1.350000
Total energy: -348.615239 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -348.615239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -358.258976 (E_RNA)
where:
Base-Base interactions energy: -238.577
where: short stacking energy: -89.482
Base-Backbone interact. energy: -0.001
local terms energy: -119.681566
where:
bonds (distance) C4'-P energy: -20.571
bonds (distance) P-C4' energy: -29.812
flat angles C4'-P-C4' energy: -27.111
flat angles P-C4'-P energy: -17.239
tors. eta vs tors. theta energy: -24.949
Dist. restrs. and SS energy: 9.644 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 61
Temperature: 0.900000
Total energy: -535.903527 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.903527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.189203 (E_RNA)
where:
Base-Base interactions energy: -381.756
where: short stacking energy: -145.385
Base-Backbone interact. energy: -0.402
local terms energy: -155.648677
where:
bonds (distance) C4'-P energy: -27.521
bonds (distance) P-C4' energy: -28.330
flat angles C4'-P-C4' energy: -29.020
flat angles P-C4'-P energy: -26.505
tors. eta vs tors. theta energy: -44.273
Dist. restrs. and SS energy: 0.286 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.618 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 61
Temperature: 0.950000
Total energy: -551.942169 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.942169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.057166 (E_RNA)
where:
Base-Base interactions energy: -398.031
where: short stacking energy: -158.218
Base-Backbone interact. energy: -0.002
local terms energy: -154.024310
where:
bonds (distance) C4'-P energy: -24.733
bonds (distance) P-C4' energy: -26.899
flat angles C4'-P-C4' energy: -31.972
flat angles P-C4'-P energy: -25.718
tors. eta vs tors. theta energy: -44.702
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: 61
Temperature: 1.000000
Total energy: -545.751901 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.751901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.830785 (E_RNA)
where:
Base-Base interactions energy: -387.549
where: short stacking energy: -148.657
Base-Backbone interact. energy: -0.015
local terms energy: -158.267297
where:
bonds (distance) C4'-P energy: -26.354
bonds (distance) P-C4' energy: -30.189
flat angles C4'-P-C4' energy: -32.316
flat angles P-C4'-P energy: -23.883
tors. eta vs tors. theta energy: -45.525
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: 8
=====================================
Write number: 61
Temperature: 1.050000
Total energy: -486.719097 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -486.719097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -487.288435 (E_RNA)
where:
Base-Base interactions energy: -360.896
where: short stacking energy: -130.750
Base-Backbone interact. energy: -0.786
local terms energy: -125.644696
where:
bonds (distance) C4'-P energy: -21.658
bonds (distance) P-C4' energy: -18.430
flat angles C4'-P-C4' energy: -29.905
flat angles P-C4'-P energy: -21.863
tors. eta vs tors. theta energy: -33.789
Dist. restrs. and SS energy: 0.569 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.039 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 61
Temperature: 1.100000
Total energy: -503.969650 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.969650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.309788 (E_RNA)
where:
Base-Base interactions energy: -360.428
where: short stacking energy: -134.221
Base-Backbone interact. energy: -1.145
local terms energy: -144.240354
where:
bonds (distance) C4'-P energy: -24.734
bonds (distance) P-C4' energy: -24.437
flat angles C4'-P-C4' energy: -32.110
flat angles P-C4'-P energy: -21.702
tors. eta vs tors. theta energy: -41.258
Dist. restrs. and SS energy: 0.340 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.504 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 61
Temperature: 1.150000
Total energy: -483.102913 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -483.102913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -483.599427 (E_RNA)
where:
Base-Base interactions energy: -340.110
where: short stacking energy: -130.126
Base-Backbone interact. energy: -0.288
local terms energy: -143.201572
where:
bonds (distance) C4'-P energy: -27.658
bonds (distance) P-C4' energy: -25.120
flat angles C4'-P-C4' energy: -30.937
flat angles P-C4'-P energy: -19.364
tors. eta vs tors. theta energy: -40.122
Dist. restrs. and SS energy: 0.497 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 61
Temperature: 1.200000
Total energy: -459.079626 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -459.079626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -459.635221 (E_RNA)
where:
Base-Base interactions energy: -333.586
where: short stacking energy: -123.625
Base-Backbone interact. energy: 3.396
local terms energy: -133.440052
where:
bonds (distance) C4'-P energy: -28.896
bonds (distance) P-C4' energy: -21.523
flat angles C4'-P-C4' energy: -27.446
flat angles P-C4'-P energy: -22.176
tors. eta vs tors. theta energy: -33.400
Dist. restrs. and SS energy: 0.556 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.994 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 61
Temperature: 1.250000
Total energy: -486.055956 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -486.055956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -486.339905 (E_RNA)
where:
Base-Base interactions energy: -348.327
where: short stacking energy: -132.657
Base-Backbone interact. energy: -0.001
local terms energy: -138.011580
where:
bonds (distance) C4'-P energy: -21.291
bonds (distance) P-C4' energy: -22.614
flat angles C4'-P-C4' energy: -30.081
flat angles P-C4'-P energy: -19.439
tors. eta vs tors. theta energy: -44.586
Dist. restrs. and SS energy: 0.284 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 61
Temperature: 1.300000
Total energy: -329.722065 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -329.722065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -342.502411 (E_RNA)
where:
Base-Base interactions energy: -220.734
where: short stacking energy: -87.866
Base-Backbone interact. energy: -0.131
local terms energy: -122.602526
where:
bonds (distance) C4'-P energy: -23.134
bonds (distance) P-C4' energy: -25.375
flat angles C4'-P-C4' energy: -28.336
flat angles P-C4'-P energy: -24.720
tors. eta vs tors. theta energy: -21.037
Dist. restrs. and SS energy: 12.780 (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: 3
=====================================
Write number: 61
Temperature: 1.350000
Total energy: -317.900924 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -317.900924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -321.762562 (E_RNA)
where:
Base-Base interactions energy: -221.030
where: short stacking energy: -77.780
Base-Backbone interact. energy: -0.354
local terms energy: -100.378543
where:
bonds (distance) C4'-P energy: -18.563
bonds (distance) P-C4' energy: -23.625
flat angles C4'-P-C4' energy: -20.089
flat angles P-C4'-P energy: -16.914
tors. eta vs tors. theta energy: -21.186
Dist. restrs. and SS energy: 3.862 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 62
Temperature: 0.900000
Total energy: -553.237710 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.237710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.538474 (E_RNA)
where:
Base-Base interactions energy: -400.116
where: short stacking energy: -158.801
Base-Backbone interact. energy: -0.029
local terms energy: -153.393078
where:
bonds (distance) C4'-P energy: -27.447
bonds (distance) P-C4' energy: -24.298
flat angles C4'-P-C4' energy: -27.610
flat angles P-C4'-P energy: -25.060
tors. eta vs tors. theta energy: -48.977
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: 9
=====================================
Write number: 62
Temperature: 0.950000
Total energy: -531.257281 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.257281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.314884 (E_RNA)
where:
Base-Base interactions energy: -380.085
where: short stacking energy: -143.335
Base-Backbone interact. energy: -0.129
local terms energy: -151.502854
where:
bonds (distance) C4'-P energy: -26.682
bonds (distance) P-C4' energy: -29.194
flat angles C4'-P-C4' energy: -29.501
flat angles P-C4'-P energy: -25.830
tors. eta vs tors. theta energy: -40.295
Dist. restrs. and SS energy: 0.058 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.402 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 62
Temperature: 1.000000
Total energy: -554.940256 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.940256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.096905 (E_RNA)
where:
Base-Base interactions energy: -405.590
where: short stacking energy: -159.009
Base-Backbone interact. energy: -0.012
local terms energy: -149.495253
where:
bonds (distance) C4'-P energy: -21.540
bonds (distance) P-C4' energy: -22.058
flat angles C4'-P-C4' energy: -32.143
flat angles P-C4'-P energy: -22.634
tors. eta vs tors. theta energy: -51.120
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: 8
=====================================
Write number: 62
Temperature: 1.050000
Total energy: -494.908717 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -494.908717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -495.229708 (E_RNA)
where:
Base-Base interactions energy: -350.258
where: short stacking energy: -133.610
Base-Backbone interact. energy: -0.819
local terms energy: -144.152164
where:
bonds (distance) C4'-P energy: -25.186
bonds (distance) P-C4' energy: -28.084
flat angles C4'-P-C4' energy: -32.723
flat angles P-C4'-P energy: -24.129
tors. eta vs tors. theta energy: -34.029
Dist. restrs. and SS energy: 0.321 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 62
Temperature: 1.100000
Total energy: -499.707291 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.707291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.797636 (E_RNA)
where:
Base-Base interactions energy: -370.820
where: short stacking energy: -138.258
Base-Backbone interact. energy: -0.271
local terms energy: -128.707106
where:
bonds (distance) C4'-P energy: -18.527
bonds (distance) P-C4' energy: -29.815
flat angles C4'-P-C4' energy: -30.985
flat angles P-C4'-P energy: -13.321
tors. eta vs tors. theta energy: -36.058
Dist. restrs. and SS energy: 0.090 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 62
Temperature: 1.150000
Total energy: -479.412713 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -479.412713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -480.281376 (E_RNA)
where:
Base-Base interactions energy: -349.065
where: short stacking energy: -121.519
Base-Backbone interact. energy: 0.973
local terms energy: -132.189605
where:
bonds (distance) C4'-P energy: -19.320
bonds (distance) P-C4' energy: -28.653
flat angles C4'-P-C4' energy: -29.434
flat angles P-C4'-P energy: -17.299
tors. eta vs tors. theta energy: -37.484
Dist. restrs. and SS energy: 0.869 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 62
Temperature: 1.200000
Total energy: -519.594042 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.594042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.133209 (E_RNA)
where:
Base-Base interactions energy: -367.825
where: short stacking energy: -136.436
Base-Backbone interact. energy: -0.322
local terms energy: -151.985882
where:
bonds (distance) C4'-P energy: -22.148
bonds (distance) P-C4' energy: -28.842
flat angles C4'-P-C4' energy: -34.060
flat angles P-C4'-P energy: -19.900
tors. eta vs tors. theta energy: -47.035
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: 10
=====================================
Write number: 62
Temperature: 1.250000
Total energy: -440.849539 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -440.849539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -443.612722 (E_RNA)
where:
Base-Base interactions energy: -320.808
where: short stacking energy: -115.174
Base-Backbone interact. energy: -0.042
local terms energy: -122.946104
where:
bonds (distance) C4'-P energy: -24.674
bonds (distance) P-C4' energy: -17.022
flat angles C4'-P-C4' energy: -31.285
flat angles P-C4'-P energy: -22.135
tors. eta vs tors. theta energy: -27.831
Dist. restrs. and SS energy: 2.763 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.184 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 62
Temperature: 1.300000
Total energy: -312.242436 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -312.242436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -329.653509 (E_RNA)
where:
Base-Base interactions energy: -233.132
where: short stacking energy: -78.429
Base-Backbone interact. energy: -0.941
local terms energy: -96.424317
where:
bonds (distance) C4'-P energy: -24.636
bonds (distance) P-C4' energy: -25.082
flat angles C4'-P-C4' energy: -18.657
flat angles P-C4'-P energy: -11.776
tors. eta vs tors. theta energy: -16.272
Dist. restrs. and SS energy: 17.411 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.844 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 62
Temperature: 1.350000
Total energy: -320.038260 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -320.038260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -329.452872 (E_RNA)
where:
Base-Base interactions energy: -230.269
where: short stacking energy: -73.345
Base-Backbone interact. energy: -0.098
local terms energy: -99.085113
where:
bonds (distance) C4'-P energy: -20.099
bonds (distance) P-C4' energy: -30.297
flat angles C4'-P-C4' energy: -18.064
flat angles P-C4'-P energy: -11.083
tors. eta vs tors. theta energy: -19.542
Dist. restrs. and SS energy: 9.415 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 63
Temperature: 0.900000
Total energy: -564.108987 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -564.108987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -564.274931 (E_RNA)
where:
Base-Base interactions energy: -398.204
where: short stacking energy: -162.643
Base-Backbone interact. energy: -0.043
local terms energy: -166.028097
where:
bonds (distance) C4'-P energy: -30.918
bonds (distance) P-C4' energy: -30.985
flat angles C4'-P-C4' energy: -31.424
flat angles P-C4'-P energy: -24.504
tors. eta vs tors. theta energy: -48.197
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: 2
=====================================
Write number: 63
Temperature: 0.950000
Total energy: -554.694326 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.694326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.805025 (E_RNA)
where:
Base-Base interactions energy: -389.038
where: short stacking energy: -155.058
Base-Backbone interact. energy: -0.051
local terms energy: -165.716131
where:
bonds (distance) C4'-P energy: -28.031
bonds (distance) P-C4' energy: -29.863
flat angles C4'-P-C4' energy: -31.996
flat angles P-C4'-P energy: -25.203
tors. eta vs tors. theta energy: -50.624
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: 9
=====================================
Write number: 63
Temperature: 1.000000
Total energy: -532.935269 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.935269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.167465 (E_RNA)
where:
Base-Base interactions energy: -386.352
where: short stacking energy: -151.302
Base-Backbone interact. energy: -0.307
local terms energy: -146.508760
where:
bonds (distance) C4'-P energy: -22.753
bonds (distance) P-C4' energy: -30.503
flat angles C4'-P-C4' energy: -33.291
flat angles P-C4'-P energy: -18.299
tors. eta vs tors. theta energy: -41.663
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: 63
Temperature: 1.050000
Total energy: -518.000079 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.000079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.435779 (E_RNA)
where:
Base-Base interactions energy: -376.639
where: short stacking energy: -149.706
Base-Backbone interact. energy: -0.575
local terms energy: -141.221390
where:
bonds (distance) C4'-P energy: -23.793
bonds (distance) P-C4' energy: -26.840
flat angles C4'-P-C4' energy: -23.994
flat angles P-C4'-P energy: -20.720
tors. eta vs tors. theta energy: -45.874
Dist. restrs. and SS energy: 0.436 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 63
Temperature: 1.100000
Total energy: -480.377153 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -480.377153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -483.197400 (E_RNA)
where:
Base-Base interactions energy: -346.936
where: short stacking energy: -128.596
Base-Backbone interact. energy: -0.997
local terms energy: -135.264139
where:
bonds (distance) C4'-P energy: -29.639
bonds (distance) P-C4' energy: -21.153
flat angles C4'-P-C4' energy: -26.675
flat angles P-C4'-P energy: -21.533
tors. eta vs tors. theta energy: -36.264
Dist. restrs. and SS energy: 2.820 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 63
Temperature: 1.150000
Total energy: -528.624342 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.624342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.982136 (E_RNA)
where:
Base-Base interactions energy: -379.297
where: short stacking energy: -149.728
Base-Backbone interact. energy: -0.010
local terms energy: -149.675606
where:
bonds (distance) C4'-P energy: -28.657
bonds (distance) P-C4' energy: -24.364
flat angles C4'-P-C4' energy: -26.650
flat angles P-C4'-P energy: -26.917
tors. eta vs tors. theta energy: -43.087
Dist. restrs. and SS energy: 0.358 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 63
Temperature: 1.200000
Total energy: -476.015332 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -476.015332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -477.992638 (E_RNA)
where:
Base-Base interactions energy: -344.666
where: short stacking energy: -126.331
Base-Backbone interact. energy: 2.077
local terms energy: -136.081035
where:
bonds (distance) C4'-P energy: -27.165
bonds (distance) P-C4' energy: -28.175
flat angles C4'-P-C4' energy: -24.621
flat angles P-C4'-P energy: -20.316
tors. eta vs tors. theta energy: -35.804
Dist. restrs. and SS energy: 1.977 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.677 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 63
Temperature: 1.250000
Total energy: -441.152124 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -441.152124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -442.095222 (E_RNA)
where:
Base-Base interactions energy: -325.869
where: short stacking energy: -121.577
Base-Backbone interact. energy: 5.047
local terms energy: -121.273017
where:
bonds (distance) C4'-P energy: -23.465
bonds (distance) P-C4' energy: -30.592
flat angles C4'-P-C4' energy: -26.684
flat angles P-C4'-P energy: -10.963
tors. eta vs tors. theta energy: -29.569
Dist. restrs. and SS energy: 0.943 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 63
Temperature: 1.300000
Total energy: -328.243016 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -328.243016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -337.569716 (E_RNA)
where:
Base-Base interactions energy: -244.341
where: short stacking energy: -91.794
Base-Backbone interact. energy: 9.514
local terms energy: -103.163099
where:
bonds (distance) C4'-P energy: -21.548
bonds (distance) P-C4' energy: -22.700
flat angles C4'-P-C4' energy: -20.383
flat angles P-C4'-P energy: -11.923
tors. eta vs tors. theta energy: -26.609
Dist. restrs. and SS energy: 9.327 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.421 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 63
Temperature: 1.350000
Total energy: -360.882852 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -360.882852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -371.660132 (E_RNA)
where:
Base-Base interactions energy: -278.113
where: short stacking energy: -101.456
Base-Backbone interact. energy: -0.937
local terms energy: -92.610037
where:
bonds (distance) C4'-P energy: -22.027
bonds (distance) P-C4' energy: -22.108
flat angles C4'-P-C4' energy: -21.098
flat angles P-C4'-P energy: -9.787
tors. eta vs tors. theta energy: -17.591
Dist. restrs. and SS energy: 10.777 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 64
Temperature: 0.900000
Total energy: -565.792087 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.792087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -566.447708 (E_RNA)
where:
Base-Base interactions energy: -394.524
where: short stacking energy: -161.492
Base-Backbone interact. energy: -0.280
local terms energy: -171.644334
where:
bonds (distance) C4'-P energy: -29.501
bonds (distance) P-C4' energy: -33.275
flat angles C4'-P-C4' energy: -33.134
flat angles P-C4'-P energy: -23.424
tors. eta vs tors. theta energy: -52.311
Dist. restrs. and SS energy: 0.656 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 64
Temperature: 0.950000
Total energy: -553.992243 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.992243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.143583 (E_RNA)
where:
Base-Base interactions energy: -390.505
where: short stacking energy: -157.042
Base-Backbone interact. energy: -0.578
local terms energy: -163.060258
where:
bonds (distance) C4'-P energy: -25.830
bonds (distance) P-C4' energy: -30.460
flat angles C4'-P-C4' energy: -31.992
flat angles P-C4'-P energy: -27.696
tors. eta vs tors. theta energy: -47.083
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: 9
=====================================
Write number: 64
Temperature: 1.000000
Total energy: -524.346898 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.346898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.589930 (E_RNA)
where:
Base-Base interactions energy: -370.112
where: short stacking energy: -147.362
Base-Backbone interact. energy: -0.407
local terms energy: -154.071097
where:
bonds (distance) C4'-P energy: -27.136
bonds (distance) P-C4' energy: -30.568
flat angles C4'-P-C4' energy: -34.923
flat angles P-C4'-P energy: -19.410
tors. eta vs tors. theta energy: -42.034
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: 6
=====================================
Write number: 64
Temperature: 1.050000
Total energy: -520.788601 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.788601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.994479 (E_RNA)
where:
Base-Base interactions energy: -373.587
where: short stacking energy: -146.097
Base-Backbone interact. energy: 0.707
local terms energy: -148.114521
where:
bonds (distance) C4'-P energy: -26.717
bonds (distance) P-C4' energy: -25.196
flat angles C4'-P-C4' energy: -28.678
flat angles P-C4'-P energy: -25.707
tors. eta vs tors. theta energy: -41.816
Dist. restrs. and SS energy: 0.206 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 64
Temperature: 1.100000
Total energy: -535.419559 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.419559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.701429 (E_RNA)
where:
Base-Base interactions energy: -384.724
where: short stacking energy: -156.531
Base-Backbone interact. energy: -0.003
local terms energy: -150.974529
where:
bonds (distance) C4'-P energy: -25.842
bonds (distance) P-C4' energy: -23.829
flat angles C4'-P-C4' energy: -29.056
flat angles P-C4'-P energy: -21.523
tors. eta vs tors. theta energy: -50.724
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: 6, replica: 8
=====================================
Write number: 64
Temperature: 1.150000
Total energy: -486.914094 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -486.914094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -487.256671 (E_RNA)
where:
Base-Base interactions energy: -358.389
where: short stacking energy: -124.569
Base-Backbone interact. energy: 0.137
local terms energy: -129.005076
where:
bonds (distance) C4'-P energy: -23.615
bonds (distance) P-C4' energy: -25.971
flat angles C4'-P-C4' energy: -25.387
flat angles P-C4'-P energy: -18.112
tors. eta vs tors. theta energy: -35.921
Dist. restrs. and SS energy: 0.343 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 64
Temperature: 1.200000
Total energy: -452.625653 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -452.625653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -453.359865 (E_RNA)
where:
Base-Base interactions energy: -336.884
where: short stacking energy: -120.838
Base-Backbone interact. energy: 3.211
local terms energy: -119.686812
where:
bonds (distance) C4'-P energy: -25.460
bonds (distance) P-C4' energy: -19.229
flat angles C4'-P-C4' energy: -20.463
flat angles P-C4'-P energy: -22.611
tors. eta vs tors. theta energy: -31.924
Dist. restrs. and SS energy: 0.734 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 64
Temperature: 1.250000
Total energy: -447.029132 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -447.029132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -449.275631 (E_RNA)
where:
Base-Base interactions energy: -325.592
where: short stacking energy: -121.921
Base-Backbone interact. energy: 0.700
local terms energy: -124.383443
where:
bonds (distance) C4'-P energy: -26.549
bonds (distance) P-C4' energy: -18.827
flat angles C4'-P-C4' energy: -24.377
flat angles P-C4'-P energy: -19.811
tors. eta vs tors. theta energy: -34.821
Dist. restrs. and SS energy: 2.246 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 64
Temperature: 1.300000
Total energy: -423.429392 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -423.429392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -426.505844 (E_RNA)
where:
Base-Base interactions energy: -307.528
where: short stacking energy: -120.393
Base-Backbone interact. energy: 3.219
local terms energy: -122.196244
where:
bonds (distance) C4'-P energy: -22.028
bonds (distance) P-C4' energy: -21.104
flat angles C4'-P-C4' energy: -29.734
flat angles P-C4'-P energy: -15.218
tors. eta vs tors. theta energy: -34.113
Dist. restrs. and SS energy: 3.076 (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: 5
=====================================
Write number: 64
Temperature: 1.350000
Total energy: -334.030025 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -334.030025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -341.844349 (E_RNA)
where:
Base-Base interactions energy: -250.281
where: short stacking energy: -84.472
Base-Backbone interact. energy: -0.047
local terms energy: -91.516539
where:
bonds (distance) C4'-P energy: -13.565
bonds (distance) P-C4' energy: -19.780
flat angles C4'-P-C4' energy: -18.898
flat angles P-C4'-P energy: -18.033
tors. eta vs tors. theta energy: -21.241
Dist. restrs. and SS energy: 7.814 (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: 65
Temperature: 0.900000
Total energy: -568.166936 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -568.166936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -568.480227 (E_RNA)
where:
Base-Base interactions energy: -403.499
where: short stacking energy: -164.953
Base-Backbone interact. energy: -0.090
local terms energy: -164.890398
where:
bonds (distance) C4'-P energy: -27.522
bonds (distance) P-C4' energy: -29.544
flat angles C4'-P-C4' energy: -35.441
flat angles P-C4'-P energy: -20.520
tors. eta vs tors. theta energy: -51.864
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: 65
Temperature: 0.950000
Total energy: -552.503323 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.503323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.643333 (E_RNA)
where:
Base-Base interactions energy: -390.131
where: short stacking energy: -154.225
Base-Backbone interact. energy: 0.265
local terms energy: -162.777312
where:
bonds (distance) C4'-P energy: -21.985
bonds (distance) P-C4' energy: -29.407
flat angles C4'-P-C4' energy: -34.138
flat angles P-C4'-P energy: -28.841
tors. eta vs tors. theta energy: -48.406
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: 65
Temperature: 1.000000
Total energy: -520.763292 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.763292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.888675 (E_RNA)
where:
Base-Base interactions energy: -376.003
where: short stacking energy: -141.807
Base-Backbone interact. energy: -0.309
local terms energy: -147.318291
where:
bonds (distance) C4'-P energy: -23.811
bonds (distance) P-C4' energy: -31.098
flat angles C4'-P-C4' energy: -28.914
flat angles P-C4'-P energy: -21.170
tors. eta vs tors. theta energy: -42.326
Dist. restrs. and SS energy: 2.125 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.741 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 65
Temperature: 1.050000
Total energy: -514.866482 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.866482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.934007 (E_RNA)
where:
Base-Base interactions energy: -374.120
where: short stacking energy: -141.554
Base-Backbone interact. energy: -0.917
local terms energy: -140.473918
where:
bonds (distance) C4'-P energy: -19.027
bonds (distance) P-C4' energy: -25.920
flat angles C4'-P-C4' energy: -36.124
flat angles P-C4'-P energy: -19.163
tors. eta vs tors. theta energy: -40.241
Dist. restrs. and SS energy: 0.068 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.577 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 65
Temperature: 1.100000
Total energy: -529.233192 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.233192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.725648 (E_RNA)
where:
Base-Base interactions energy: -382.138
where: short stacking energy: -153.365
Base-Backbone interact. energy: -0.258
local terms energy: -147.330152
where:
bonds (distance) C4'-P energy: -23.004
bonds (distance) P-C4' energy: -24.248
flat angles C4'-P-C4' energy: -31.825
flat angles P-C4'-P energy: -19.748
tors. eta vs tors. theta energy: -48.505
Dist. restrs. and SS energy: 0.492 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 65
Temperature: 1.150000
Total energy: -466.082652 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -466.082652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -468.376690 (E_RNA)
where:
Base-Base interactions energy: -342.246
where: short stacking energy: -133.965
Base-Backbone interact. energy: -0.728
local terms energy: -125.402568
where:
bonds (distance) C4'-P energy: -22.641
bonds (distance) P-C4' energy: -23.220
flat angles C4'-P-C4' energy: -28.317
flat angles P-C4'-P energy: -15.198
tors. eta vs tors. theta energy: -36.027
Dist. restrs. and SS energy: 2.294 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 65
Temperature: 1.200000
Total energy: -460.450518 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -460.450518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -461.396101 (E_RNA)
where:
Base-Base interactions energy: -336.612
where: short stacking energy: -119.133
Base-Backbone interact. energy: -0.104
local terms energy: -124.680734
where:
bonds (distance) C4'-P energy: -24.558
bonds (distance) P-C4' energy: -24.237
flat angles C4'-P-C4' energy: -22.160
flat angles P-C4'-P energy: -23.072
tors. eta vs tors. theta energy: -30.655
Dist. restrs. and SS energy: 0.946 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 65
Temperature: 1.250000
Total energy: -451.636521 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -451.636521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -453.034035 (E_RNA)
where:
Base-Base interactions energy: -329.712
where: short stacking energy: -124.364
Base-Backbone interact. energy: -0.155
local terms energy: -124.176303
where:
bonds (distance) C4'-P energy: -29.265
bonds (distance) P-C4' energy: -22.597
flat angles C4'-P-C4' energy: -23.306
flat angles P-C4'-P energy: -16.878
tors. eta vs tors. theta energy: -32.129
Dist. restrs. and SS energy: 1.398 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.009 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 65
Temperature: 1.300000
Total energy: -442.217418 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -442.217418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -444.014758 (E_RNA)
where:
Base-Base interactions energy: -309.334
where: short stacking energy: -112.658
Base-Backbone interact. energy: 0.859
local terms energy: -135.539738
where:
bonds (distance) C4'-P energy: -26.908
bonds (distance) P-C4' energy: -23.634
flat angles C4'-P-C4' energy: -29.509
flat angles P-C4'-P energy: -21.387
tors. eta vs tors. theta energy: -34.102
Dist. restrs. and SS energy: 1.797 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 65
Temperature: 1.350000
Total energy: -334.927427 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -334.927427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -346.165171 (E_RNA)
where:
Base-Base interactions energy: -239.690
where: short stacking energy: -98.775
Base-Backbone interact. energy: 5.529
local terms energy: -113.308085
where:
bonds (distance) C4'-P energy: -26.096
bonds (distance) P-C4' energy: -23.986
flat angles C4'-P-C4' energy: -25.360
flat angles P-C4'-P energy: -18.340
tors. eta vs tors. theta energy: -19.526
Dist. restrs. and SS energy: 11.238 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.304 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 66
Temperature: 0.900000
Total energy: -566.410436 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -566.410436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -566.447974 (E_RNA)
where:
Base-Base interactions energy: -400.076
where: short stacking energy: -154.053
Base-Backbone interact. energy: -0.000
local terms energy: -166.371141
where:
bonds (distance) C4'-P energy: -30.458
bonds (distance) P-C4' energy: -28.346
flat angles C4'-P-C4' energy: -30.990
flat angles P-C4'-P energy: -25.992
tors. eta vs tors. theta energy: -50.585
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: 2
=====================================
Write number: 66
Temperature: 0.950000
Total energy: -547.345175 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.345175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.513299 (E_RNA)
where:
Base-Base interactions energy: -395.559
where: short stacking energy: -155.474
Base-Backbone interact. energy: -0.002
local terms energy: -151.952900
where:
bonds (distance) C4'-P energy: -26.388
bonds (distance) P-C4' energy: -26.503
flat angles C4'-P-C4' energy: -27.220
flat angles P-C4'-P energy: -25.322
tors. eta vs tors. theta energy: -46.520
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: 66
Temperature: 1.000000
Total energy: -537.160772 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.160772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.307298 (E_RNA)
where:
Base-Base interactions energy: -383.818
where: short stacking energy: -147.483
Base-Backbone interact. energy: -0.242
local terms energy: -153.247401
where:
bonds (distance) C4'-P energy: -25.759
bonds (distance) P-C4' energy: -26.805
flat angles C4'-P-C4' energy: -32.590
flat angles P-C4'-P energy: -22.984
tors. eta vs tors. theta energy: -45.109
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: 9
=====================================
Write number: 66
Temperature: 1.050000
Total energy: -532.263942 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.263942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.577325 (E_RNA)
where:
Base-Base interactions energy: -380.818
where: short stacking energy: -152.503
Base-Backbone interact. energy: 1.210
local terms energy: -152.969617
where:
bonds (distance) C4'-P energy: -26.633
bonds (distance) P-C4' energy: -27.420
flat angles C4'-P-C4' energy: -29.481
flat angles P-C4'-P energy: -21.981
tors. eta vs tors. theta energy: -47.455
Dist. restrs. and SS energy: 0.313 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 66
Temperature: 1.100000
Total energy: -522.214263 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.214263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.723635 (E_RNA)
where:
Base-Base interactions energy: -375.200
where: short stacking energy: -144.783
Base-Backbone interact. energy: -0.017
local terms energy: -147.506358
where:
bonds (distance) C4'-P energy: -28.806
bonds (distance) P-C4' energy: -27.437
flat angles C4'-P-C4' energy: -28.593
flat angles P-C4'-P energy: -18.218
tors. eta vs tors. theta energy: -44.452
Dist. restrs. and SS energy: 0.509 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 66
Temperature: 1.150000
Total energy: -467.497810 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -467.497810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -470.192857 (E_RNA)
where:
Base-Base interactions energy: -334.901
where: short stacking energy: -120.436
Base-Backbone interact. energy: 2.752
local terms energy: -139.039382
where:
bonds (distance) C4'-P energy: -21.664
bonds (distance) P-C4' energy: -25.755
flat angles C4'-P-C4' energy: -33.150
flat angles P-C4'-P energy: -23.767
tors. eta vs tors. theta energy: -34.704
Dist. restrs. and SS energy: 2.695 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.995 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 66
Temperature: 1.200000
Total energy: -446.158305 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -446.158305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -447.458791 (E_RNA)
where:
Base-Base interactions energy: -327.828
where: short stacking energy: -121.091
Base-Backbone interact. energy: 0.361
local terms energy: -120.330626
where:
bonds (distance) C4'-P energy: -22.095
bonds (distance) P-C4' energy: -22.370
flat angles C4'-P-C4' energy: -25.779
flat angles P-C4'-P energy: -20.976
tors. eta vs tors. theta energy: -29.111
Dist. restrs. and SS energy: 1.300 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.340 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 66
Temperature: 1.250000
Total energy: -428.530249 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -428.530249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -430.472860 (E_RNA)
where:
Base-Base interactions energy: -317.977
where: short stacking energy: -112.747
Base-Backbone interact. energy: 1.865
local terms energy: -115.434955
where:
bonds (distance) C4'-P energy: -18.681
bonds (distance) P-C4' energy: -26.516
flat angles C4'-P-C4' energy: -26.476
flat angles P-C4'-P energy: -17.060
tors. eta vs tors. theta energy: -26.702
Dist. restrs. and SS energy: 1.943 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.074 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 66
Temperature: 1.300000
Total energy: -425.800879 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -425.800879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -430.549918 (E_RNA)
where:
Base-Base interactions energy: -314.836
where: short stacking energy: -115.655
Base-Backbone interact. energy: -0.414
local terms energy: -115.299997
where:
bonds (distance) C4'-P energy: -22.989
bonds (distance) P-C4' energy: -19.079
flat angles C4'-P-C4' energy: -27.070
flat angles P-C4'-P energy: -13.744
tors. eta vs tors. theta energy: -32.418
Dist. restrs. and SS energy: 4.749 (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: 5
=====================================
Write number: 66
Temperature: 1.350000
Total energy: -322.976422 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -322.976422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -332.542753 (E_RNA)
where:
Base-Base interactions energy: -232.439
where: short stacking energy: -85.711
Base-Backbone interact. energy: 0.345
local terms energy: -100.448437
where:
bonds (distance) C4'-P energy: -19.246
bonds (distance) P-C4' energy: -26.211
flat angles C4'-P-C4' energy: -23.386
flat angles P-C4'-P energy: -16.738
tors. eta vs tors. theta energy: -14.867
Dist. restrs. and SS energy: 9.566 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 67
Temperature: 0.900000
Total energy: -562.313777 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.313777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.744781 (E_RNA)
where:
Base-Base interactions energy: -393.938
where: short stacking energy: -160.461
Base-Backbone interact. energy: -0.240
local terms energy: -168.566148
where:
bonds (distance) C4'-P energy: -30.206
bonds (distance) P-C4' energy: -28.162
flat angles C4'-P-C4' energy: -33.740
flat angles P-C4'-P energy: -28.505
tors. eta vs tors. theta energy: -47.953
Dist. restrs. and SS energy: 0.431 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 67
Temperature: 0.950000
Total energy: -532.260015 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.260015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.570942 (E_RNA)
where:
Base-Base interactions energy: -376.848
where: short stacking energy: -146.585
Base-Backbone interact. energy: -0.817
local terms energy: -154.906202
where:
bonds (distance) C4'-P energy: -28.317
bonds (distance) P-C4' energy: -27.665
flat angles C4'-P-C4' energy: -32.096
flat angles P-C4'-P energy: -24.696
tors. eta vs tors. theta energy: -42.132
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: 2
=====================================
Write number: 67
Temperature: 1.000000
Total energy: -544.877322 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.877322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.128133 (E_RNA)
where:
Base-Base interactions energy: -389.398
where: short stacking energy: -154.466
Base-Backbone interact. energy: -0.018
local terms energy: -155.712837
where:
bonds (distance) C4'-P energy: -27.012
bonds (distance) P-C4' energy: -30.628
flat angles C4'-P-C4' energy: -27.989
flat angles P-C4'-P energy: -24.126
tors. eta vs tors. theta energy: -45.958
Dist. restrs. and SS energy: 0.251 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 67
Temperature: 1.050000
Total energy: -537.237175 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.237175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.471418 (E_RNA)
where:
Base-Base interactions energy: -385.105
where: short stacking energy: -147.232
Base-Backbone interact. energy: -0.000
local terms energy: -152.365728
where:
bonds (distance) C4'-P energy: -24.541
bonds (distance) P-C4' energy: -26.908
flat angles C4'-P-C4' energy: -30.573
flat angles P-C4'-P energy: -25.002
tors. eta vs tors. theta energy: -45.341
Dist. restrs. and SS energy: 0.234 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 67
Temperature: 1.100000
Total energy: -535.068586 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.068586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.391844 (E_RNA)
where:
Base-Base interactions energy: -383.631
where: short stacking energy: -149.385
Base-Backbone interact. energy: -0.277
local terms energy: -152.420323
where:
bonds (distance) C4'-P energy: -25.882
bonds (distance) P-C4' energy: -25.248
flat angles C4'-P-C4' energy: -30.473
flat angles P-C4'-P energy: -22.210
tors. eta vs tors. theta energy: -48.608
Dist. restrs. and SS energy: 0.323 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.936 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 67
Temperature: 1.150000
Total energy: -466.060929 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -466.060929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -469.094332 (E_RNA)
where:
Base-Base interactions energy: -337.978
where: short stacking energy: -130.190
Base-Backbone interact. energy: 0.088
local terms energy: -131.204375
where:
bonds (distance) C4'-P energy: -24.889
bonds (distance) P-C4' energy: -26.232
flat angles C4'-P-C4' energy: -29.960
flat angles P-C4'-P energy: -18.698
tors. eta vs tors. theta energy: -31.425
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: 7, replica: 8
=====================================
Write number: 67
Temperature: 1.200000
Total energy: -467.010960 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -467.010960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -468.412045 (E_RNA)
where:
Base-Base interactions energy: -342.676
where: short stacking energy: -130.094
Base-Backbone interact. energy: -0.343
local terms energy: -125.392341
where:
bonds (distance) C4'-P energy: -27.345
bonds (distance) P-C4' energy: -11.801
flat angles C4'-P-C4' energy: -28.924
flat angles P-C4'-P energy: -24.389
tors. eta vs tors. theta energy: -32.934
Dist. restrs. and SS energy: 1.401 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 67
Temperature: 1.250000
Total energy: -437.247026 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -437.247026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -438.381419 (E_RNA)
where:
Base-Base interactions energy: -318.559
where: short stacking energy: -116.778
Base-Backbone interact. energy: 2.250
local terms energy: -122.073070
where:
bonds (distance) C4'-P energy: -19.192
bonds (distance) P-C4' energy: -22.045
flat angles C4'-P-C4' energy: -21.766
flat angles P-C4'-P energy: -24.133
tors. eta vs tors. theta energy: -34.938
Dist. restrs. and SS energy: 1.134 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 67
Temperature: 1.300000
Total energy: -430.699196 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -430.699196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -436.654064 (E_RNA)
where:
Base-Base interactions energy: -323.218
where: short stacking energy: -120.424
Base-Backbone interact. energy: -0.493
local terms energy: -113.063792
where:
bonds (distance) C4'-P energy: -22.056
bonds (distance) P-C4' energy: -18.159
flat angles C4'-P-C4' energy: -21.587
flat angles P-C4'-P energy: -19.483
tors. eta vs tors. theta energy: -31.779
Dist. restrs. and SS energy: 5.955 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.121 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 67
Temperature: 1.350000
Total energy: -337.639156 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -337.639156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -342.973611 (E_RNA)
where:
Base-Base interactions energy: -239.872
where: short stacking energy: -83.659
Base-Backbone interact. energy: 4.989
local terms energy: -108.090546
where:
bonds (distance) C4'-P energy: -31.263
bonds (distance) P-C4' energy: -26.776
flat angles C4'-P-C4' energy: -26.184
flat angles P-C4'-P energy: -6.632
tors. eta vs tors. theta energy: -17.235
Dist. restrs. and SS energy: 5.334 (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: 1
=====================================
Write number: 68
Temperature: 0.900000
Total energy: -568.269846 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -568.269846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -568.424798 (E_RNA)
where:
Base-Base interactions energy: -408.786
where: short stacking energy: -165.074
Base-Backbone interact. energy: -0.001
local terms energy: -159.637327
where:
bonds (distance) C4'-P energy: -29.549
bonds (distance) P-C4' energy: -27.285
flat angles C4'-P-C4' energy: -28.994
flat angles P-C4'-P energy: -23.049
tors. eta vs tors. theta energy: -50.759
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: 6
=====================================
Write number: 68
Temperature: 0.950000
Total energy: -538.784312 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.784312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.956062 (E_RNA)
where:
Base-Base interactions energy: -385.938
where: short stacking energy: -147.276
Base-Backbone interact. energy: -0.945
local terms energy: -152.073374
where:
bonds (distance) C4'-P energy: -24.767
bonds (distance) P-C4' energy: -31.276
flat angles C4'-P-C4' energy: -29.616
flat angles P-C4'-P energy: -26.191
tors. eta vs tors. theta energy: -40.224
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: 4
=====================================
Write number: 68
Temperature: 1.000000
Total energy: -546.525026 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.525026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.794429 (E_RNA)
where:
Base-Base interactions energy: -391.431
where: short stacking energy: -151.743
Base-Backbone interact. energy: -0.048
local terms energy: -155.315175
where:
bonds (distance) C4'-P energy: -25.461
bonds (distance) P-C4' energy: -29.694
flat angles C4'-P-C4' energy: -32.287
flat angles P-C4'-P energy: -21.241
tors. eta vs tors. theta energy: -46.632
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: 2
=====================================
Write number: 68
Temperature: 1.050000
Total energy: -534.358571 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.358571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.835397 (E_RNA)
where:
Base-Base interactions energy: -375.789
where: short stacking energy: -154.159
Base-Backbone interact. energy: -0.074
local terms energy: -158.971913
where:
bonds (distance) C4'-P energy: -25.900
bonds (distance) P-C4' energy: -26.443
flat angles C4'-P-C4' energy: -33.277
flat angles P-C4'-P energy: -25.854
tors. eta vs tors. theta energy: -47.499
Dist. restrs. and SS energy: 0.477 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 68
Temperature: 1.100000
Total energy: -517.481932 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.481932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.770766 (E_RNA)
where:
Base-Base interactions energy: -370.721
where: short stacking energy: -148.479
Base-Backbone interact. energy: -0.010
local terms energy: -147.039387
where:
bonds (distance) C4'-P energy: -26.463
bonds (distance) P-C4' energy: -30.281
flat angles C4'-P-C4' energy: -26.934
flat angles P-C4'-P energy: -17.831
tors. eta vs tors. theta energy: -45.530
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: 10
=====================================
Write number: 68
Temperature: 1.150000
Total energy: -448.135252 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -448.135252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -449.269835 (E_RNA)
where:
Base-Base interactions energy: -332.206
where: short stacking energy: -121.934
Base-Backbone interact. energy: 1.712
local terms energy: -118.775882
where:
bonds (distance) C4'-P energy: -20.894
bonds (distance) P-C4' energy: -18.984
flat angles C4'-P-C4' energy: -28.300
flat angles P-C4'-P energy: -20.783
tors. eta vs tors. theta energy: -29.814
Dist. restrs. and SS energy: 1.135 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 68
Temperature: 1.200000
Total energy: -448.326043 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -448.326043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -450.731386 (E_RNA)
where:
Base-Base interactions energy: -326.575
where: short stacking energy: -122.109
Base-Backbone interact. energy: -0.170
local terms energy: -123.987249
where:
bonds (distance) C4'-P energy: -22.231
bonds (distance) P-C4' energy: -22.498
flat angles C4'-P-C4' energy: -27.139
flat angles P-C4'-P energy: -20.738
tors. eta vs tors. theta energy: -31.383
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: 8, replica: 3
=====================================
Write number: 68
Temperature: 1.250000
Total energy: -433.655073 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -433.655073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -436.583259 (E_RNA)
where:
Base-Base interactions energy: -309.473
where: short stacking energy: -117.166
Base-Backbone interact. energy: -0.325
local terms energy: -126.785607
where:
bonds (distance) C4'-P energy: -23.616
bonds (distance) P-C4' energy: -25.391
flat angles C4'-P-C4' energy: -26.504
flat angles P-C4'-P energy: -20.534
tors. eta vs tors. theta energy: -30.741
Dist. restrs. and SS energy: 2.928 (S_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: 68
Temperature: 1.300000
Total energy: -458.527933 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -458.527933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -459.057080 (E_RNA)
where:
Base-Base interactions energy: -343.267
where: short stacking energy: -125.685
Base-Backbone interact. energy: 1.626
local terms energy: -117.416109
where:
bonds (distance) C4'-P energy: -22.131
bonds (distance) P-C4' energy: -25.027
flat angles C4'-P-C4' energy: -20.949
flat angles P-C4'-P energy: -16.145
tors. eta vs tors. theta energy: -33.164
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: 5
=====================================
Write number: 68
Temperature: 1.350000
Total energy: -328.885406 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -328.885406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -334.218979 (E_RNA)
where:
Base-Base interactions energy: -234.461
where: short stacking energy: -75.321
Base-Backbone interact. energy: 1.282
local terms energy: -105.869862
where:
bonds (distance) C4'-P energy: -25.117
bonds (distance) P-C4' energy: -26.049
flat angles C4'-P-C4' energy: -22.114
flat angles P-C4'-P energy: -13.824
tors. eta vs tors. theta energy: -18.766
Dist. restrs. and SS energy: 5.334 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 4.830 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 69
Temperature: 0.900000
Total energy: -562.702852 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.702852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.879576 (E_RNA)
where:
Base-Base interactions energy: -399.123
where: short stacking energy: -158.659
Base-Backbone interact. energy: -0.004
local terms energy: -163.752709
where:
bonds (distance) C4'-P energy: -29.364
bonds (distance) P-C4' energy: -29.924
flat angles C4'-P-C4' energy: -31.864
flat angles P-C4'-P energy: -24.044
tors. eta vs tors. theta energy: -48.557
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: 4
=====================================
Write number: 69
Temperature: 0.950000
Total energy: -553.809250 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.809250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.065735 (E_RNA)
where:
Base-Base interactions energy: -392.497
where: short stacking energy: -157.797
Base-Backbone interact. energy: -0.283
local terms energy: -161.285472
where:
bonds (distance) C4'-P energy: -24.691
bonds (distance) P-C4' energy: -31.287
flat angles C4'-P-C4' energy: -33.820
flat angles P-C4'-P energy: -22.505
tors. eta vs tors. theta energy: -48.983
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: 6
=====================================
Write number: 69
Temperature: 1.000000
Total energy: -520.787408 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.787408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.038712 (E_RNA)
where:
Base-Base interactions energy: -374.712
where: short stacking energy: -141.155
Base-Backbone interact. energy: -0.249
local terms energy: -146.076958
where:
bonds (distance) C4'-P energy: -29.572
bonds (distance) P-C4' energy: -27.842
flat angles C4'-P-C4' energy: -26.807
flat angles P-C4'-P energy: -19.036
tors. eta vs tors. theta energy: -42.821
Dist. restrs. and SS energy: 0.251 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 69
Temperature: 1.050000
Total energy: -542.107978 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.107978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.354092 (E_RNA)
where:
Base-Base interactions energy: -388.188
where: short stacking energy: -152.505
Base-Backbone interact. energy: -0.001
local terms energy: -154.165218
where:
bonds (distance) C4'-P energy: -28.431
bonds (distance) P-C4' energy: -27.873
flat angles C4'-P-C4' energy: -28.261
flat angles P-C4'-P energy: -22.370
tors. eta vs tors. theta energy: -47.231
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: 9
=====================================
Write number: 69
Temperature: 1.100000
Total energy: -525.853556 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.853556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.004128 (E_RNA)
where:
Base-Base interactions energy: -382.672
where: short stacking energy: -154.997
Base-Backbone interact. energy: -0.017
local terms energy: -143.315408
where:
bonds (distance) C4'-P energy: -25.593
bonds (distance) P-C4' energy: -23.417
flat angles C4'-P-C4' energy: -27.113
flat angles P-C4'-P energy: -19.945
tors. eta vs tors. theta energy: -47.247
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: 69
Temperature: 1.150000
Total energy: -467.515782 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -467.515782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -467.810807 (E_RNA)
where:
Base-Base interactions energy: -338.829
where: short stacking energy: -125.168
Base-Backbone interact. energy: -0.170
local terms energy: -128.811551
where:
bonds (distance) C4'-P energy: -26.073
bonds (distance) P-C4' energy: -21.489
flat angles C4'-P-C4' energy: -28.647
flat angles P-C4'-P energy: -16.606
tors. eta vs tors. theta energy: -35.997
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: 10
=====================================
Write number: 69
Temperature: 1.200000
Total energy: -451.266642 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -451.266642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -451.994029 (E_RNA)
where:
Base-Base interactions energy: -331.254
where: short stacking energy: -122.227
Base-Backbone interact. energy: -0.394
local terms energy: -120.346072
where:
bonds (distance) C4'-P energy: -18.874
bonds (distance) P-C4' energy: -23.581
flat angles C4'-P-C4' energy: -30.226
flat angles P-C4'-P energy: -18.019
tors. eta vs tors. theta energy: -29.645
Dist. restrs. and SS energy: 0.727 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 69
Temperature: 1.250000
Total energy: -442.933846 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -442.933846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -445.775077 (E_RNA)
where:
Base-Base interactions energy: -333.865
where: short stacking energy: -123.859
Base-Backbone interact. energy: 2.389
local terms energy: -114.298670
where:
bonds (distance) C4'-P energy: -24.264
bonds (distance) P-C4' energy: -23.075
flat angles C4'-P-C4' energy: -19.629
flat angles P-C4'-P energy: -16.631
tors. eta vs tors. theta energy: -30.700
Dist. restrs. and SS energy: 2.841 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 69
Temperature: 1.300000
Total energy: -442.430002 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -442.430002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -443.644320 (E_RNA)
where:
Base-Base interactions energy: -326.685
where: short stacking energy: -125.100
Base-Backbone interact. energy: 0.743
local terms energy: -117.702169
where:
bonds (distance) C4'-P energy: -14.456
bonds (distance) P-C4' energy: -25.594
flat angles C4'-P-C4' energy: -24.226
flat angles P-C4'-P energy: -18.925
tors. eta vs tors. theta energy: -34.501
Dist. restrs. and SS energy: 1.214 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 69
Temperature: 1.350000
Total energy: -337.419049 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -337.419049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -340.589248 (E_RNA)
where:
Base-Base interactions energy: -238.087
where: short stacking energy: -80.815
Base-Backbone interact. energy: -0.604
local terms energy: -101.987674
where:
bonds (distance) C4'-P energy: -23.422
bonds (distance) P-C4' energy: -24.262
flat angles C4'-P-C4' energy: -25.902
flat angles P-C4'-P energy: -7.789
tors. eta vs tors. theta energy: -20.614
Dist. restrs. and SS energy: 3.170 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.089 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 70
Temperature: 0.900000
Total energy: -563.509178 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.509178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.804951 (E_RNA)
where:
Base-Base interactions energy: -402.048
where: short stacking energy: -160.867
Base-Backbone interact. energy: -0.008
local terms energy: -161.748842
where:
bonds (distance) C4'-P energy: -24.530
bonds (distance) P-C4' energy: -28.122
flat angles C4'-P-C4' energy: -33.645
flat angles P-C4'-P energy: -25.070
tors. eta vs tors. theta energy: -50.381
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: 1
=====================================
Write number: 70
Temperature: 0.950000
Total energy: -552.079361 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.079361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.242754 (E_RNA)
where:
Base-Base interactions energy: -393.768
where: short stacking energy: -157.205
Base-Backbone interact. energy: -0.600
local terms energy: -157.875385
where:
bonds (distance) C4'-P energy: -26.048
bonds (distance) P-C4' energy: -29.874
flat angles C4'-P-C4' energy: -34.069
flat angles P-C4'-P energy: -16.844
tors. eta vs tors. theta energy: -51.040
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: 2
=====================================
Write number: 70
Temperature: 1.000000
Total energy: -545.917151 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.917151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.117842 (E_RNA)
where:
Base-Base interactions energy: -398.104
where: short stacking energy: -160.494
Base-Backbone interact. energy: -0.007
local terms energy: -148.006685
where:
bonds (distance) C4'-P energy: -21.267
bonds (distance) P-C4' energy: -29.198
flat angles C4'-P-C4' energy: -27.663
flat angles P-C4'-P energy: -20.087
tors. eta vs tors. theta energy: -49.792
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: 6
=====================================
Write number: 70
Temperature: 1.050000
Total energy: -522.473349 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.473349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.729771 (E_RNA)
where:
Base-Base interactions energy: -373.952
where: short stacking energy: -143.830
Base-Backbone interact. energy: -0.685
local terms energy: -148.093155
where:
bonds (distance) C4'-P energy: -26.089
bonds (distance) P-C4' energy: -26.369
flat angles C4'-P-C4' energy: -33.267
flat angles P-C4'-P energy: -21.470
tors. eta vs tors. theta energy: -40.898
Dist. restrs. and SS energy: 0.256 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 70
Temperature: 1.100000
Total energy: -526.353616 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.353616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.907768 (E_RNA)
where:
Base-Base interactions energy: -387.270
where: short stacking energy: -149.349
Base-Backbone interact. energy: -0.128
local terms energy: -139.621473
where:
bonds (distance) C4'-P energy: -27.034
bonds (distance) P-C4' energy: -19.333
flat angles C4'-P-C4' energy: -28.060
flat angles P-C4'-P energy: -18.058
tors. eta vs tors. theta energy: -47.136
Dist. restrs. and SS energy: 0.554 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.111 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 70
Temperature: 1.150000
Total energy: -462.020786 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -462.020786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -462.246749 (E_RNA)
where:
Base-Base interactions energy: -344.701
where: short stacking energy: -123.117
Base-Backbone interact. energy: 2.562
local terms energy: -120.107898
where:
bonds (distance) C4'-P energy: -28.519
bonds (distance) P-C4' energy: -25.222
flat angles C4'-P-C4' energy: -22.093
flat angles P-C4'-P energy: -13.717
tors. eta vs tors. theta energy: -30.557
Dist. restrs. and SS energy: 0.226 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 70
Temperature: 1.200000
Total energy: -467.014276 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -467.014276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -468.149665 (E_RNA)
where:
Base-Base interactions energy: -346.422
where: short stacking energy: -128.542
Base-Backbone interact. energy: 2.782
local terms energy: -124.509795
where:
bonds (distance) C4'-P energy: -30.085
bonds (distance) P-C4' energy: -28.326
flat angles C4'-P-C4' energy: -19.351
flat angles P-C4'-P energy: -13.219
tors. eta vs tors. theta energy: -33.529
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: 8, replica: 10
=====================================
Write number: 70
Temperature: 1.250000
Total energy: -442.162945 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -442.162945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -444.700832 (E_RNA)
where:
Base-Base interactions energy: -319.778
where: short stacking energy: -112.327
Base-Backbone interact. energy: 0.190
local terms energy: -125.112567
where:
bonds (distance) C4'-P energy: -20.016
bonds (distance) P-C4' energy: -21.825
flat angles C4'-P-C4' energy: -27.419
flat angles P-C4'-P energy: -21.091
tors. eta vs tors. theta energy: -34.761
Dist. restrs. and SS energy: 2.538 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 70
Temperature: 1.300000
Total energy: -425.002252 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -425.002252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -427.975334 (E_RNA)
where:
Base-Base interactions energy: -320.561
where: short stacking energy: -119.864
Base-Backbone interact. energy: 1.890
local terms energy: -109.303893
where:
bonds (distance) C4'-P energy: -15.795
bonds (distance) P-C4' energy: -20.973
flat angles C4'-P-C4' energy: -25.117
flat angles P-C4'-P energy: -15.429
tors. eta vs tors. theta energy: -31.990
Dist. restrs. and SS energy: 2.973 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 70
Temperature: 1.350000
Total energy: -369.044995 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -369.044995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -373.810265 (E_RNA)
where:
Base-Base interactions energy: -264.696
where: short stacking energy: -98.999
Base-Backbone interact. energy: 2.799
local terms energy: -111.913505
where:
bonds (distance) C4'-P energy: -21.424
bonds (distance) P-C4' energy: -19.367
flat angles C4'-P-C4' energy: -26.764
flat angles P-C4'-P energy: -21.580
tors. eta vs tors. theta energy: -22.778
Dist. restrs. and SS energy: 4.765 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 71
Temperature: 0.900000
Total energy: -562.578964 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.578964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.955748 (E_RNA)
where:
Base-Base interactions energy: -395.673
where: short stacking energy: -156.681
Base-Backbone interact. energy: -0.042
local terms energy: -167.241185
where:
bonds (distance) C4'-P energy: -33.729
bonds (distance) P-C4' energy: -30.833
flat angles C4'-P-C4' energy: -27.619
flat angles P-C4'-P energy: -24.715
tors. eta vs tors. theta energy: -50.345
Dist. restrs. and SS energy: 0.377 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 71
Temperature: 0.950000
Total energy: -557.659694 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.659694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.829916 (E_RNA)
where:
Base-Base interactions energy: -390.905
where: short stacking energy: -152.782
Base-Backbone interact. energy: -0.263
local terms energy: -166.661530
where:
bonds (distance) C4'-P energy: -28.615
bonds (distance) P-C4' energy: -30.942
flat angles C4'-P-C4' energy: -35.100
flat angles P-C4'-P energy: -23.712
tors. eta vs tors. theta energy: -48.293
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: 3, replica: 2
=====================================
Write number: 71
Temperature: 1.000000
Total energy: -555.983764 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.983764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.389066 (E_RNA)
where:
Base-Base interactions energy: -389.409
where: short stacking energy: -153.344
Base-Backbone interact. energy: -0.004
local terms energy: -166.976217
where:
bonds (distance) C4'-P energy: -31.536
bonds (distance) P-C4' energy: -31.245
flat angles C4'-P-C4' energy: -32.189
flat angles P-C4'-P energy: -24.169
tors. eta vs tors. theta energy: -47.837
Dist. restrs. and SS energy: 0.405 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 71
Temperature: 1.050000
Total energy: -534.748167 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.748167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.064947 (E_RNA)
where:
Base-Base interactions energy: -385.013
where: short stacking energy: -149.065
Base-Backbone interact. energy: -0.042
local terms energy: -150.010234
where:
bonds (distance) C4'-P energy: -24.679
bonds (distance) P-C4' energy: -29.920
flat angles C4'-P-C4' energy: -28.274
flat angles P-C4'-P energy: -23.156
tors. eta vs tors. theta energy: -43.981
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: 6
=====================================
Write number: 71
Temperature: 1.100000
Total energy: -504.702433 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.702433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.749749 (E_RNA)
where:
Base-Base interactions energy: -373.396
where: short stacking energy: -139.615
Base-Backbone interact. energy: -0.319
local terms energy: -131.163358
where:
bonds (distance) C4'-P energy: -19.135
bonds (distance) P-C4' energy: -22.024
flat angles C4'-P-C4' energy: -27.320
flat angles P-C4'-P energy: -22.084
tors. eta vs tors. theta energy: -40.601
Dist. restrs. and SS energy: 0.047 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.128 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 71
Temperature: 1.150000
Total energy: -470.153546 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -470.153546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -473.835692 (E_RNA)
where:
Base-Base interactions energy: -348.655
where: short stacking energy: -131.478
Base-Backbone interact. energy: -0.349
local terms energy: -124.831611
where:
bonds (distance) C4'-P energy: -20.945
bonds (distance) P-C4' energy: -28.005
flat angles C4'-P-C4' energy: -19.178
flat angles P-C4'-P energy: -17.607
tors. eta vs tors. theta energy: -39.098
Dist. restrs. and SS energy: 3.682 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 71
Temperature: 1.200000
Total energy: -462.520818 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -462.520818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -463.664784 (E_RNA)
where:
Base-Base interactions energy: -332.043
where: short stacking energy: -127.724
Base-Backbone interact. energy: -0.018
local terms energy: -131.603764
where:
bonds (distance) C4'-P energy: -25.908
bonds (distance) P-C4' energy: -23.505
flat angles C4'-P-C4' energy: -27.842
flat angles P-C4'-P energy: -19.452
tors. eta vs tors. theta energy: -34.897
Dist. restrs. and SS energy: 1.144 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 71
Temperature: 1.250000
Total energy: -439.773684 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -439.773684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -440.208484 (E_RNA)
where:
Base-Base interactions energy: -323.033
where: short stacking energy: -113.705
Base-Backbone interact. energy: 1.922
local terms energy: -119.097784
where:
bonds (distance) C4'-P energy: -21.941
bonds (distance) P-C4' energy: -27.072
flat angles C4'-P-C4' energy: -20.605
flat angles P-C4'-P energy: -16.817
tors. eta vs tors. theta energy: -32.663
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: 10
=====================================
Write number: 71
Temperature: 1.300000
Total energy: -434.100968 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -434.100968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -436.886901 (E_RNA)
where:
Base-Base interactions energy: -304.154
where: short stacking energy: -117.010
Base-Backbone interact. energy: -0.473
local terms energy: -132.351077
where:
bonds (distance) C4'-P energy: -24.521
bonds (distance) P-C4' energy: -20.534
flat angles C4'-P-C4' energy: -30.938
flat angles P-C4'-P energy: -21.244
tors. eta vs tors. theta energy: -35.114
Dist. restrs. and SS energy: 2.786 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.091 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 71
Temperature: 1.350000
Total energy: -364.132463 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -364.132463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -367.855587 (E_RNA)
where:
Base-Base interactions energy: -250.265
where: short stacking energy: -87.724
Base-Backbone interact. energy: 3.587
local terms energy: -121.177236
where:
bonds (distance) C4'-P energy: -25.449
bonds (distance) P-C4' energy: -31.053
flat angles C4'-P-C4' energy: -26.752
flat angles P-C4'-P energy: -17.817
tors. eta vs tors. theta energy: -20.107
Dist. restrs. and SS energy: 3.723 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 72
Temperature: 0.900000
Total energy: -571.014690 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -571.014690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -571.267748 (E_RNA)
where:
Base-Base interactions energy: -405.641
where: short stacking energy: -162.481
Base-Backbone interact. energy: -0.043
local terms energy: -165.584044
where:
bonds (distance) C4'-P energy: -27.588
bonds (distance) P-C4' energy: -27.264
flat angles C4'-P-C4' energy: -35.578
flat angles P-C4'-P energy: -24.500
tors. eta vs tors. theta energy: -50.655
Dist. restrs. and SS energy: 0.253 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 72
Temperature: 0.950000
Total energy: -564.751734 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -564.751734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -564.994599 (E_RNA)
where:
Base-Base interactions energy: -401.422
where: short stacking energy: -164.579
Base-Backbone interact. energy: -0.039
local terms energy: -163.533779
where:
bonds (distance) C4'-P energy: -27.126
bonds (distance) P-C4' energy: -28.124
flat angles C4'-P-C4' energy: -32.420
flat angles P-C4'-P energy: -27.541
tors. eta vs tors. theta energy: -48.323
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: 72
Temperature: 1.000000
Total energy: -547.721313 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.721313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.107911 (E_RNA)
where:
Base-Base interactions energy: -385.183
where: short stacking energy: -159.368
Base-Backbone interact. energy: -0.583
local terms energy: -162.342253
where:
bonds (distance) C4'-P energy: -31.399
bonds (distance) P-C4' energy: -28.291
flat angles C4'-P-C4' energy: -31.544
flat angles P-C4'-P energy: -25.925
tors. eta vs tors. theta energy: -45.184
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: 2
=====================================
Write number: 72
Temperature: 1.050000
Total energy: -545.928525 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.928525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.012665 (E_RNA)
where:
Base-Base interactions energy: -391.138
where: short stacking energy: -153.952
Base-Backbone interact. energy: -0.001
local terms energy: -154.873895
where:
bonds (distance) C4'-P energy: -22.297
bonds (distance) P-C4' energy: -25.795
flat angles C4'-P-C4' energy: -35.376
flat angles P-C4'-P energy: -22.530
tors. eta vs tors. theta energy: -48.876
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: 5, replica: 6
=====================================
Write number: 72
Temperature: 1.100000
Total energy: -507.866819 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.866819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.244759 (E_RNA)
where:
Base-Base interactions energy: -368.313
where: short stacking energy: -140.806
Base-Backbone interact. energy: -0.333
local terms energy: -139.598484
where:
bonds (distance) C4'-P energy: -18.107
bonds (distance) P-C4' energy: -29.490
flat angles C4'-P-C4' energy: -32.315
flat angles P-C4'-P energy: -18.591
tors. eta vs tors. theta energy: -41.097
Dist. restrs. and SS energy: 0.378 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 72
Temperature: 1.150000
Total energy: -474.689545 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -474.689545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -475.022594 (E_RNA)
where:
Base-Base interactions energy: -338.101
where: short stacking energy: -124.320
Base-Backbone interact. energy: 2.674
local terms energy: -139.594811
where:
bonds (distance) C4'-P energy: -27.296
bonds (distance) P-C4' energy: -28.584
flat angles C4'-P-C4' energy: -24.206
flat angles P-C4'-P energy: -22.085
tors. eta vs tors. theta energy: -37.424
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: 3
=====================================
Write number: 72
Temperature: 1.200000
Total energy: -449.327748 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -449.327748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -450.679706 (E_RNA)
where:
Base-Base interactions energy: -320.909
where: short stacking energy: -121.472
Base-Backbone interact. energy: -0.192
local terms energy: -129.578316
where:
bonds (distance) C4'-P energy: -22.209
bonds (distance) P-C4' energy: -27.106
flat angles C4'-P-C4' energy: -31.810
flat angles P-C4'-P energy: -17.298
tors. eta vs tors. theta energy: -31.155
Dist. restrs. and SS energy: 1.352 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 72
Temperature: 1.250000
Total energy: -438.026339 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -438.026339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -441.610472 (E_RNA)
where:
Base-Base interactions energy: -323.376
where: short stacking energy: -124.162
Base-Backbone interact. energy: -1.211
local terms energy: -117.022760
where:
bonds (distance) C4'-P energy: -27.175
bonds (distance) P-C4' energy: -22.952
flat angles C4'-P-C4' energy: -22.504
flat angles P-C4'-P energy: -12.345
tors. eta vs tors. theta energy: -32.047
Dist. restrs. and SS energy: 3.584 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 72
Temperature: 1.300000
Total energy: -432.567081 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -432.567081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -433.679530 (E_RNA)
where:
Base-Base interactions energy: -319.943
where: short stacking energy: -118.578
Base-Backbone interact. energy: 0.988
local terms energy: -114.723812
where:
bonds (distance) C4'-P energy: -17.397
bonds (distance) P-C4' energy: -24.302
flat angles C4'-P-C4' energy: -23.258
flat angles P-C4'-P energy: -18.965
tors. eta vs tors. theta energy: -30.803
Dist. restrs. and SS energy: 1.112 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 72
Temperature: 1.350000
Total energy: -347.771512 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -347.771512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -360.788410 (E_RNA)
where:
Base-Base interactions energy: -248.948
where: short stacking energy: -98.059
Base-Backbone interact. energy: -0.126
local terms energy: -111.714130
where:
bonds (distance) C4'-P energy: -22.907
bonds (distance) P-C4' energy: -29.827
flat angles C4'-P-C4' energy: -25.806
flat angles P-C4'-P energy: -12.976
tors. eta vs tors. theta energy: -20.198
Dist. restrs. and SS energy: 13.017 (S_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: 73
Temperature: 0.900000
Total energy: -554.188637 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.188637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.338271 (E_RNA)
where:
Base-Base interactions energy: -386.316
where: short stacking energy: -152.815
Base-Backbone interact. energy: -0.290
local terms energy: -167.731947
where:
bonds (distance) C4'-P energy: -28.127
bonds (distance) P-C4' energy: -31.428
flat angles C4'-P-C4' energy: -31.142
flat angles P-C4'-P energy: -27.298
tors. eta vs tors. theta energy: -49.738
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: 1
=====================================
Write number: 73
Temperature: 0.950000
Total energy: -550.143269 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.143269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.472645 (E_RNA)
where:
Base-Base interactions energy: -388.334
where: short stacking energy: -153.483
Base-Backbone interact. energy: -0.123
local terms energy: -162.015781
where:
bonds (distance) C4'-P energy: -29.955
bonds (distance) P-C4' energy: -23.143
flat angles C4'-P-C4' energy: -34.389
flat angles P-C4'-P energy: -25.001
tors. eta vs tors. theta energy: -49.528
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: 9
=====================================
Write number: 73
Temperature: 1.000000
Total energy: -547.836764 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.836764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.030457 (E_RNA)
where:
Base-Base interactions energy: -395.034
where: short stacking energy: -158.183
Base-Backbone interact. energy: -0.161
local terms energy: -152.835054
where:
bonds (distance) C4'-P energy: -24.164
bonds (distance) P-C4' energy: -26.688
flat angles C4'-P-C4' energy: -30.913
flat angles P-C4'-P energy: -23.417
tors. eta vs tors. theta energy: -47.652
Dist. restrs. and SS energy: 0.194 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 73
Temperature: 1.050000
Total energy: -537.605470 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.605470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.768914 (E_RNA)
where:
Base-Base interactions energy: -389.313
where: short stacking energy: -152.853
Base-Backbone interact. energy: -0.008
local terms energy: -148.447744
where:
bonds (distance) C4'-P energy: -18.179
bonds (distance) P-C4' energy: -29.011
flat angles C4'-P-C4' energy: -29.716
flat angles P-C4'-P energy: -25.023
tors. eta vs tors. theta energy: -46.519
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: 6
=====================================
Write number: 73
Temperature: 1.100000
Total energy: -501.227232 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.227232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.708660 (E_RNA)
where:
Base-Base interactions energy: -364.729
where: short stacking energy: -141.609
Base-Backbone interact. energy: -0.393
local terms energy: -137.062963
where:
bonds (distance) C4'-P energy: -24.377
bonds (distance) P-C4' energy: -27.701
flat angles C4'-P-C4' energy: -25.071
flat angles P-C4'-P energy: -15.836
tors. eta vs tors. theta energy: -44.078
Dist. restrs. and SS energy: 0.481 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.476 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 73
Temperature: 1.150000
Total energy: -448.784493 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -448.784493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -451.760682 (E_RNA)
where:
Base-Base interactions energy: -320.071
where: short stacking energy: -116.159
Base-Backbone interact. energy: -0.173
local terms energy: -131.515977
where:
bonds (distance) C4'-P energy: -24.504
bonds (distance) P-C4' energy: -29.487
flat angles C4'-P-C4' energy: -24.636
flat angles P-C4'-P energy: -19.573
tors. eta vs tors. theta energy: -33.316
Dist. restrs. and SS energy: 2.976 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 73
Temperature: 1.200000
Total energy: -469.658315 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -469.658315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -470.769698 (E_RNA)
where:
Base-Base interactions energy: -344.000
where: short stacking energy: -130.351
Base-Backbone interact. energy: -0.241
local terms energy: -126.528696
where:
bonds (distance) C4'-P energy: -25.466
bonds (distance) P-C4' energy: -27.841
flat angles C4'-P-C4' energy: -23.644
flat angles P-C4'-P energy: -12.696
tors. eta vs tors. theta energy: -36.882
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: 8, replica: 10
=====================================
Write number: 73
Temperature: 1.250000
Total energy: -456.232932 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -456.232932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -457.007161 (E_RNA)
where:
Base-Base interactions energy: -338.667
where: short stacking energy: -127.356
Base-Backbone interact. energy: 0.345
local terms energy: -118.685224
where:
bonds (distance) C4'-P energy: -23.746
bonds (distance) P-C4' energy: -24.613
flat angles C4'-P-C4' energy: -27.837
flat angles P-C4'-P energy: -10.973
tors. eta vs tors. theta energy: -31.516
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: 9, replica: 7
=====================================
Write number: 73
Temperature: 1.300000
Total energy: -442.931957 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -442.931957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -446.057104 (E_RNA)
where:
Base-Base interactions energy: -319.766
where: short stacking energy: -120.328
Base-Backbone interact. energy: -0.787
local terms energy: -125.504259
where:
bonds (distance) C4'-P energy: -19.921
bonds (distance) P-C4' energy: -19.593
flat angles C4'-P-C4' energy: -30.021
flat angles P-C4'-P energy: -22.654
tors. eta vs tors. theta energy: -33.315
Dist. restrs. and SS energy: 3.125 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 73
Temperature: 1.350000
Total energy: -346.643964 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -346.643964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -359.619730 (E_RNA)
where:
Base-Base interactions energy: -253.761
where: short stacking energy: -98.427
Base-Backbone interact. energy: -1.070
local terms energy: -104.788762
where:
bonds (distance) C4'-P energy: -11.400
bonds (distance) P-C4' energy: -25.769
flat angles C4'-P-C4' energy: -23.211
flat angles P-C4'-P energy: -20.405
tors. eta vs tors. theta energy: -24.003
Dist. restrs. and SS energy: 12.976 (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: 1
=====================================
Write number: 74
Temperature: 0.900000
Total energy: -562.238041 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.238041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.642966 (E_RNA)
where:
Base-Base interactions energy: -404.977
where: short stacking energy: -162.238
Base-Backbone interact. energy: -0.003
local terms energy: -157.663184
where:
bonds (distance) C4'-P energy: -23.764
bonds (distance) P-C4' energy: -27.558
flat angles C4'-P-C4' energy: -31.594
flat angles P-C4'-P energy: -25.543
tors. eta vs tors. theta energy: -49.204
Dist. restrs. and SS energy: 0.405 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 74
Temperature: 0.950000
Total energy: -551.999111 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.999111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.160284 (E_RNA)
where:
Base-Base interactions energy: -387.558
where: short stacking energy: -149.938
Base-Backbone interact. energy: -0.001
local terms energy: -164.601341
where:
bonds (distance) C4'-P energy: -29.194
bonds (distance) P-C4' energy: -30.404
flat angles C4'-P-C4' energy: -30.259
flat angles P-C4'-P energy: -26.081
tors. eta vs tors. theta energy: -48.662
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: 2
=====================================
Write number: 74
Temperature: 1.000000
Total energy: -546.841093 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.841093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.221119 (E_RNA)
where:
Base-Base interactions energy: -386.322
where: short stacking energy: -151.468
Base-Backbone interact. energy: -0.127
local terms energy: -160.772235
where:
bonds (distance) C4'-P energy: -26.455
bonds (distance) P-C4' energy: -35.481
flat angles C4'-P-C4' energy: -30.161
flat angles P-C4'-P energy: -24.451
tors. eta vs tors. theta energy: -44.224
Dist. restrs. and SS energy: 0.380 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 74
Temperature: 1.050000
Total energy: -539.622607 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.622607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.868266 (E_RNA)
where:
Base-Base interactions energy: -381.782
where: short stacking energy: -149.550
Base-Backbone interact. energy: -0.787
local terms energy: -157.298798
where:
bonds (distance) C4'-P energy: -30.213
bonds (distance) P-C4' energy: -26.835
flat angles C4'-P-C4' energy: -31.823
flat angles P-C4'-P energy: -22.723
tors. eta vs tors. theta energy: -45.704
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: 3
=====================================
Write number: 74
Temperature: 1.100000
Total energy: -448.266763 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -448.266763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -451.450385 (E_RNA)
where:
Base-Base interactions energy: -328.934
where: short stacking energy: -121.560
Base-Backbone interact. energy: 0.360
local terms energy: -122.875927
where:
bonds (distance) C4'-P energy: -28.366
bonds (distance) P-C4' energy: -21.021
flat angles C4'-P-C4' energy: -25.726
flat angles P-C4'-P energy: -17.459
tors. eta vs tors. theta energy: -30.305
Dist. restrs. and SS energy: 3.184 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 74
Temperature: 1.150000
Total energy: -501.943949 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.943949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.412511 (E_RNA)
where:
Base-Base interactions energy: -363.754
where: short stacking energy: -134.753
Base-Backbone interact. energy: 0.326
local terms energy: -138.984060
where:
bonds (distance) C4'-P energy: -24.304
bonds (distance) P-C4' energy: -22.202
flat angles C4'-P-C4' energy: -29.239
flat angles P-C4'-P energy: -20.734
tors. eta vs tors. theta energy: -42.505
Dist. restrs. and SS energy: 0.469 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 74
Temperature: 1.200000
Total energy: -447.290044 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -447.290044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -448.858509 (E_RNA)
where:
Base-Base interactions energy: -315.931
where: short stacking energy: -121.844
Base-Backbone interact. energy: -0.379
local terms energy: -132.548435
where:
bonds (distance) C4'-P energy: -29.842
bonds (distance) P-C4' energy: -29.251
flat angles C4'-P-C4' energy: -22.609
flat angles P-C4'-P energy: -22.315
tors. eta vs tors. theta energy: -28.532
Dist. restrs. and SS energy: 1.568 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 74
Temperature: 1.250000
Total energy: -466.394953 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -466.394953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -467.134964 (E_RNA)
where:
Base-Base interactions energy: -330.201
where: short stacking energy: -118.472
Base-Backbone interact. energy: -0.383
local terms energy: -136.550998
where:
bonds (distance) C4'-P energy: -29.116
bonds (distance) P-C4' energy: -25.931
flat angles C4'-P-C4' energy: -23.924
flat angles P-C4'-P energy: -22.382
tors. eta vs tors. theta energy: -35.198
Dist. restrs. and SS energy: 0.740 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 74
Temperature: 1.300000
Total energy: -450.380202 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -450.380202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -451.599689 (E_RNA)
where:
Base-Base interactions energy: -330.163
where: short stacking energy: -126.432
Base-Backbone interact. energy: 3.789
local terms energy: -125.225649
where:
bonds (distance) C4'-P energy: -24.425
bonds (distance) P-C4' energy: -19.087
flat angles C4'-P-C4' energy: -28.237
flat angles P-C4'-P energy: -19.487
tors. eta vs tors. theta energy: -33.989
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: 5
=====================================
Write number: 74
Temperature: 1.350000
Total energy: -349.507609 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -349.507609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -352.901804 (E_RNA)
where:
Base-Base interactions energy: -253.916
where: short stacking energy: -89.398
Base-Backbone interact. energy: 0.872
local terms energy: -99.858044
where:
bonds (distance) C4'-P energy: -16.870
bonds (distance) P-C4' energy: -25.201
flat angles C4'-P-C4' energy: -18.292
flat angles P-C4'-P energy: -18.848
tors. eta vs tors. theta energy: -20.647
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: 1
=====================================
Write number: 75
Temperature: 0.900000
Total energy: -558.617853 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.617853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.817679 (E_RNA)
where:
Base-Base interactions energy: -396.753
where: short stacking energy: -160.879
Base-Backbone interact. energy: -0.005
local terms energy: -162.059156
where:
bonds (distance) C4'-P energy: -27.842
bonds (distance) P-C4' energy: -25.507
flat angles C4'-P-C4' energy: -32.822
flat angles P-C4'-P energy: -25.467
tors. eta vs tors. theta energy: -50.421
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: 4
=====================================
Write number: 75
Temperature: 0.950000
Total energy: -552.586141 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.586141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.666020 (E_RNA)
where:
Base-Base interactions energy: -386.698
where: short stacking energy: -152.417
Base-Backbone interact. energy: -0.001
local terms energy: -165.966845
where:
bonds (distance) C4'-P energy: -28.814
bonds (distance) P-C4' energy: -29.885
flat angles C4'-P-C4' energy: -33.976
flat angles P-C4'-P energy: -27.247
tors. eta vs tors. theta energy: -46.045
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: 2
=====================================
Write number: 75
Temperature: 1.000000
Total energy: -543.888201 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.888201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.102991 (E_RNA)
where:
Base-Base interactions energy: -392.279
where: short stacking energy: -154.873
Base-Backbone interact. energy: -0.001
local terms energy: -151.823391
where:
bonds (distance) C4'-P energy: -21.995
bonds (distance) P-C4' energy: -24.663
flat angles C4'-P-C4' energy: -29.350
flat angles P-C4'-P energy: -25.819
tors. eta vs tors. theta energy: -49.996
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: 75
Temperature: 1.050000
Total energy: -542.245901 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.245901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.352438 (E_RNA)
where:
Base-Base interactions energy: -391.066
where: short stacking energy: -151.470
Base-Backbone interact. energy: -0.040
local terms energy: -151.247084
where:
bonds (distance) C4'-P energy: -24.161
bonds (distance) P-C4' energy: -21.621
flat angles C4'-P-C4' energy: -34.496
flat angles P-C4'-P energy: -24.341
tors. eta vs tors. theta energy: -46.627
Dist. restrs. and SS energy: 0.107 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 75
Temperature: 1.100000
Total energy: -470.208253 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -470.208253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -472.351284 (E_RNA)
where:
Base-Base interactions energy: -332.969
where: short stacking energy: -131.305
Base-Backbone interact. energy: 0.558
local terms energy: -139.940378
where:
bonds (distance) C4'-P energy: -18.015
bonds (distance) P-C4' energy: -27.923
flat angles C4'-P-C4' energy: -33.501
flat angles P-C4'-P energy: -23.525
tors. eta vs tors. theta energy: -36.976
Dist. restrs. and SS energy: 2.143 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 75
Temperature: 1.150000
Total energy: -500.876883 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.876883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.281267 (E_RNA)
where:
Base-Base interactions energy: -356.521
where: short stacking energy: -136.727
Base-Backbone interact. energy: -0.187
local terms energy: -144.797216
where:
bonds (distance) C4'-P energy: -26.309
bonds (distance) P-C4' energy: -32.670
flat angles C4'-P-C4' energy: -27.311
flat angles P-C4'-P energy: -18.223
tors. eta vs tors. theta energy: -40.285
Dist. restrs. and SS energy: 0.404 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.224 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 75
Temperature: 1.200000
Total energy: -459.073160 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -459.073160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -461.148637 (E_RNA)
where:
Base-Base interactions energy: -330.326
where: short stacking energy: -120.437
Base-Backbone interact. energy: 0.994
local terms energy: -131.816509
where:
bonds (distance) C4'-P energy: -25.009
bonds (distance) P-C4' energy: -23.200
flat angles C4'-P-C4' energy: -27.503
flat angles P-C4'-P energy: -22.435
tors. eta vs tors. theta energy: -33.668
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: 8, replica: 8
=====================================
Write number: 75
Temperature: 1.250000
Total energy: -457.415989 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -457.415989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -458.278564 (E_RNA)
where:
Base-Base interactions energy: -320.790
where: short stacking energy: -124.094
Base-Backbone interact. energy: -1.365
local terms energy: -136.124125
where:
bonds (distance) C4'-P energy: -24.943
bonds (distance) P-C4' energy: -31.112
flat angles C4'-P-C4' energy: -21.437
flat angles P-C4'-P energy: -20.165
tors. eta vs tors. theta energy: -38.467
Dist. restrs. and SS energy: 0.863 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 75
Temperature: 1.300000
Total energy: -452.508551 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -452.508551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -453.850211 (E_RNA)
where:
Base-Base interactions energy: -321.907
where: short stacking energy: -122.530
Base-Backbone interact. energy: 0.119
local terms energy: -133.412895
where:
bonds (distance) C4'-P energy: -27.515
bonds (distance) P-C4' energy: -26.688
flat angles C4'-P-C4' energy: -25.755
flat angles P-C4'-P energy: -18.682
tors. eta vs tors. theta energy: -34.772
Dist. restrs. and SS energy: 1.342 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.351 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 75
Temperature: 1.350000
Total energy: -358.723433 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -358.723433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -368.530183 (E_RNA)
where:
Base-Base interactions energy: -261.439
where: short stacking energy: -96.566
Base-Backbone interact. energy: -1.352
local terms energy: -105.739525
where:
bonds (distance) C4'-P energy: -14.101
bonds (distance) P-C4' energy: -26.643
flat angles C4'-P-C4' energy: -26.071
flat angles P-C4'-P energy: -16.191
tors. eta vs tors. theta energy: -22.734
Dist. restrs. and SS energy: 9.807 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 76
Temperature: 0.900000
Total energy: -560.361529 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.361529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.539469 (E_RNA)
where:
Base-Base interactions energy: -398.496
where: short stacking energy: -158.291
Base-Backbone interact. energy: -0.585
local terms energy: -161.458516
where:
bonds (distance) C4'-P energy: -34.005
bonds (distance) P-C4' energy: -26.246
flat angles C4'-P-C4' energy: -32.187
flat angles P-C4'-P energy: -19.469
tors. eta vs tors. theta energy: -49.552
Dist. restrs. and SS energy: 0.178 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 76
Temperature: 0.950000
Total energy: -567.515797 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -567.515797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -567.718358 (E_RNA)
where:
Base-Base interactions energy: -394.781
where: short stacking energy: -158.224
Base-Backbone interact. energy: -0.030
local terms energy: -172.906946
where:
bonds (distance) C4'-P energy: -32.348
bonds (distance) P-C4' energy: -28.824
flat angles C4'-P-C4' energy: -33.541
flat angles P-C4'-P energy: -28.672
tors. eta vs tors. theta energy: -49.521
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: 9
=====================================
Write number: 76
Temperature: 1.000000
Total energy: -536.846366 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.846366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.914817 (E_RNA)
where:
Base-Base interactions energy: -377.008
where: short stacking energy: -145.690
Base-Backbone interact. energy: -0.152
local terms energy: -159.755145
where:
bonds (distance) C4'-P energy: -25.531
bonds (distance) P-C4' energy: -32.377
flat angles C4'-P-C4' energy: -30.260
flat angles P-C4'-P energy: -25.090
tors. eta vs tors. theta energy: -46.497
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: 2
=====================================
Write number: 76
Temperature: 1.050000
Total energy: -533.072186 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.072186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.248320 (E_RNA)
where:
Base-Base interactions energy: -381.806
where: short stacking energy: -149.246
Base-Backbone interact. energy: -0.041
local terms energy: -151.401327
where:
bonds (distance) C4'-P energy: -25.868
bonds (distance) P-C4' energy: -23.091
flat angles C4'-P-C4' energy: -32.116
flat angles P-C4'-P energy: -23.014
tors. eta vs tors. theta energy: -47.313
Dist. restrs. and SS energy: 0.176 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 76
Temperature: 1.100000
Total energy: -504.981091 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.981091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.200200 (E_RNA)
where:
Base-Base interactions energy: -368.500
where: short stacking energy: -139.110
Base-Backbone interact. energy: -0.233
local terms energy: -136.467688
where:
bonds (distance) C4'-P energy: -30.548
bonds (distance) P-C4' energy: -25.285
flat angles C4'-P-C4' energy: -21.613
flat angles P-C4'-P energy: -20.365
tors. eta vs tors. theta energy: -38.656
Dist. restrs. and SS energy: 0.219 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 76
Temperature: 1.150000
Total energy: -450.528543 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -450.528543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -451.520720 (E_RNA)
where:
Base-Base interactions energy: -332.026
where: short stacking energy: -121.046
Base-Backbone interact. energy: 0.681
local terms energy: -120.175590
where:
bonds (distance) C4'-P energy: -24.715
bonds (distance) P-C4' energy: -25.937
flat angles C4'-P-C4' energy: -27.158
flat angles P-C4'-P energy: -12.573
tors. eta vs tors. theta energy: -29.793
Dist. restrs. and SS energy: 0.992 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 76
Temperature: 1.200000
Total energy: -449.516896 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -449.516896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -454.049027 (E_RNA)
where:
Base-Base interactions energy: -319.095
where: short stacking energy: -122.763
Base-Backbone interact. energy: 1.557
local terms energy: -136.510672
where:
bonds (distance) C4'-P energy: -22.617
bonds (distance) P-C4' energy: -31.410
flat angles C4'-P-C4' energy: -28.700
flat angles P-C4'-P energy: -20.492
tors. eta vs tors. theta energy: -33.292
Dist. restrs. and SS energy: 4.532 (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: 76
Temperature: 1.250000
Total energy: -458.394248 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -458.394248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -459.522789 (E_RNA)
where:
Base-Base interactions energy: -328.692
where: short stacking energy: -119.835
Base-Backbone interact. energy: -2.377
local terms energy: -128.454108
where:
bonds (distance) C4'-P energy: -24.491
bonds (distance) P-C4' energy: -18.365
flat angles C4'-P-C4' energy: -30.811
flat angles P-C4'-P energy: -19.729
tors. eta vs tors. theta energy: -35.058
Dist. restrs. and SS energy: 1.129 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 76
Temperature: 1.300000
Total energy: -437.188044 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -437.188044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -442.020058 (E_RNA)
where:
Base-Base interactions energy: -312.034
where: short stacking energy: -123.326
Base-Backbone interact. energy: -0.623
local terms energy: -129.362786
where:
bonds (distance) C4'-P energy: -26.093
bonds (distance) P-C4' energy: -23.975
flat angles C4'-P-C4' energy: -25.135
flat angles P-C4'-P energy: -20.674
tors. eta vs tors. theta energy: -33.485
Dist. restrs. and SS energy: 4.832 (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: 76
Temperature: 1.350000
Total energy: -366.855090 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -366.855090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -373.247997 (E_RNA)
where:
Base-Base interactions energy: -263.704
where: short stacking energy: -86.065
Base-Backbone interact. energy: 0.299
local terms energy: -109.843062
where:
bonds (distance) C4'-P energy: -25.629
bonds (distance) P-C4' energy: -25.755
flat angles C4'-P-C4' energy: -20.881
flat angles P-C4'-P energy: -15.046
tors. eta vs tors. theta energy: -22.533
Dist. restrs. and SS energy: 6.393 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 77
Temperature: 0.900000
Total energy: -554.620029 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.620029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.006454 (E_RNA)
where:
Base-Base interactions energy: -396.053
where: short stacking energy: -157.078
Base-Backbone interact. energy: -0.061
local terms energy: -158.892860
where:
bonds (distance) C4'-P energy: -26.925
bonds (distance) P-C4' energy: -27.660
flat angles C4'-P-C4' energy: -31.839
flat angles P-C4'-P energy: -24.366
tors. eta vs tors. theta energy: -48.103
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: 4
=====================================
Write number: 77
Temperature: 0.950000
Total energy: -549.587668 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.587668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.685540 (E_RNA)
where:
Base-Base interactions energy: -384.894
where: short stacking energy: -151.411
Base-Backbone interact. energy: -0.001
local terms energy: -164.790324
where:
bonds (distance) C4'-P energy: -29.920
bonds (distance) P-C4' energy: -31.783
flat angles C4'-P-C4' energy: -34.059
flat angles P-C4'-P energy: -22.480
tors. eta vs tors. theta energy: -46.548
Dist. restrs. and SS energy: 0.098 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 77
Temperature: 1.000000
Total energy: -540.871843 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.871843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.941229 (E_RNA)
where:
Base-Base interactions energy: -392.394
where: short stacking energy: -155.654
Base-Backbone interact. energy: -0.303
local terms energy: -148.243656
where:
bonds (distance) C4'-P energy: -23.777
bonds (distance) P-C4' energy: -24.401
flat angles C4'-P-C4' energy: -34.501
flat angles P-C4'-P energy: -18.071
tors. eta vs tors. theta energy: -47.494
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: 2
=====================================
Write number: 77
Temperature: 1.050000
Total energy: -526.059443 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.059443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.203254 (E_RNA)
where:
Base-Base interactions energy: -390.978
where: short stacking energy: -149.140
Base-Backbone interact. energy: -0.005
local terms energy: -135.220269
where:
bonds (distance) C4'-P energy: -15.309
bonds (distance) P-C4' energy: -24.882
flat angles C4'-P-C4' energy: -26.981
flat angles P-C4'-P energy: -22.206
tors. eta vs tors. theta energy: -45.841
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: 5, replica: 6
=====================================
Write number: 77
Temperature: 1.100000
Total energy: -505.648203 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.648203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.883204 (E_RNA)
where:
Base-Base interactions energy: -372.984
where: short stacking energy: -143.447
Base-Backbone interact. energy: -0.351
local terms energy: -132.548039
where:
bonds (distance) C4'-P energy: -22.725
bonds (distance) P-C4' energy: -25.889
flat angles C4'-P-C4' energy: -23.314
flat angles P-C4'-P energy: -19.834
tors. eta vs tors. theta energy: -40.786
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: 77
Temperature: 1.150000
Total energy: -452.301156 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -452.301156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -454.590513 (E_RNA)
where:
Base-Base interactions energy: -344.899
where: short stacking energy: -121.915
Base-Backbone interact. energy: -0.558
local terms energy: -109.133028
where:
bonds (distance) C4'-P energy: -20.518
bonds (distance) P-C4' energy: -19.014
flat angles C4'-P-C4' energy: -24.393
flat angles P-C4'-P energy: -17.452
tors. eta vs tors. theta energy: -27.756
Dist. restrs. and SS energy: 2.289 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 77
Temperature: 1.200000
Total energy: -438.425559 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -438.425559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -440.985714 (E_RNA)
where:
Base-Base interactions energy: -312.924
where: short stacking energy: -119.038
Base-Backbone interact. energy: -0.429
local terms energy: -127.632672
where:
bonds (distance) C4'-P energy: -28.144
bonds (distance) P-C4' energy: -30.098
flat angles C4'-P-C4' energy: -22.240
flat angles P-C4'-P energy: -14.484
tors. eta vs tors. theta energy: -32.667
Dist. restrs. and SS energy: 2.560 (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: 7
=====================================
Write number: 77
Temperature: 1.250000
Total energy: -459.420339 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -459.420339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -461.807289 (E_RNA)
where:
Base-Base interactions energy: -348.345
where: short stacking energy: -131.943
Base-Backbone interact. energy: -0.032
local terms energy: -113.430008
where:
bonds (distance) C4'-P energy: -24.686
bonds (distance) P-C4' energy: -11.799
flat angles C4'-P-C4' energy: -25.446
flat angles P-C4'-P energy: -18.094
tors. eta vs tors. theta energy: -33.405
Dist. restrs. and SS energy: 2.387 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 77
Temperature: 1.300000
Total energy: -429.419445 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -429.419445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -431.029876 (E_RNA)
where:
Base-Base interactions energy: -326.180
where: short stacking energy: -121.408
Base-Backbone interact. energy: -0.592
local terms energy: -104.258081
where:
bonds (distance) C4'-P energy: -15.503
bonds (distance) P-C4' energy: -16.823
flat angles C4'-P-C4' energy: -22.325
flat angles P-C4'-P energy: -13.021
tors. eta vs tors. theta energy: -36.586
Dist. restrs. and SS energy: 1.610 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 77
Temperature: 1.350000
Total energy: -361.339300 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -361.339300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -366.120075 (E_RNA)
where:
Base-Base interactions energy: -276.596
where: short stacking energy: -95.631
Base-Backbone interact. energy: 1.751
local terms energy: -91.274534
where:
bonds (distance) C4'-P energy: -21.567
bonds (distance) P-C4' energy: -23.637
flat angles C4'-P-C4' energy: -21.532
flat angles P-C4'-P energy: -8.824
tors. eta vs tors. theta energy: -15.714
Dist. restrs. and SS energy: 4.781 (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: 1
=====================================
Write number: 78
Temperature: 0.900000
Total energy: -566.953693 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -566.953693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -567.091381 (E_RNA)
where:
Base-Base interactions energy: -394.496
where: short stacking energy: -156.741
Base-Backbone interact. energy: -0.000
local terms energy: -172.595002
where:
bonds (distance) C4'-P energy: -32.727
bonds (distance) P-C4' energy: -29.952
flat angles C4'-P-C4' energy: -33.601
flat angles P-C4'-P energy: -29.817
tors. eta vs tors. theta energy: -46.498
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: 4
=====================================
Write number: 78
Temperature: 0.950000
Total energy: -546.159803 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.159803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.313020 (E_RNA)
where:
Base-Base interactions energy: -399.604
where: short stacking energy: -161.318
Base-Backbone interact. energy: -0.003
local terms energy: -146.706161
where:
bonds (distance) C4'-P energy: -25.147
bonds (distance) P-C4' energy: -25.013
flat angles C4'-P-C4' energy: -24.670
flat angles P-C4'-P energy: -23.296
tors. eta vs tors. theta energy: -48.580
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: 2
=====================================
Write number: 78
Temperature: 1.000000
Total energy: -535.868095 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.868095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.308025 (E_RNA)
where:
Base-Base interactions energy: -384.771
where: short stacking energy: -146.812
Base-Backbone interact. energy: -0.241
local terms energy: -151.296014
where:
bonds (distance) C4'-P energy: -27.373
bonds (distance) P-C4' energy: -27.927
flat angles C4'-P-C4' energy: -32.543
flat angles P-C4'-P energy: -17.938
tors. eta vs tors. theta energy: -45.516
Dist. restrs. and SS energy: 0.440 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 78
Temperature: 1.050000
Total energy: -539.942477 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.942477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.329155 (E_RNA)
where:
Base-Base interactions energy: -388.101
where: short stacking energy: -154.959
Base-Backbone interact. energy: -0.001
local terms energy: -152.227663
where:
bonds (distance) C4'-P energy: -26.936
bonds (distance) P-C4' energy: -26.506
flat angles C4'-P-C4' energy: -28.345
flat angles P-C4'-P energy: -23.474
tors. eta vs tors. theta energy: -46.967
Dist. restrs. and SS energy: 0.387 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 78
Temperature: 1.100000
Total energy: -502.039380 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.039380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.829851 (E_RNA)
where:
Base-Base interactions energy: -367.531
where: short stacking energy: -135.332
Base-Backbone interact. energy: -0.525
local terms energy: -135.404086
where:
bonds (distance) C4'-P energy: -26.596
bonds (distance) P-C4' energy: -18.393
flat angles C4'-P-C4' energy: -26.529
flat angles P-C4'-P energy: -25.292
tors. eta vs tors. theta energy: -38.593
Dist. restrs. and SS energy: 0.790 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.630 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 78
Temperature: 1.150000
Total energy: -446.978770 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -446.978770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -448.287673 (E_RNA)
where:
Base-Base interactions energy: -322.749
where: short stacking energy: -124.075
Base-Backbone interact. energy: 1.669
local terms energy: -127.207936
where:
bonds (distance) C4'-P energy: -23.191
bonds (distance) P-C4' energy: -24.201
flat angles C4'-P-C4' energy: -26.764
flat angles P-C4'-P energy: -21.019
tors. eta vs tors. theta energy: -32.034
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: 7, replica: 7
=====================================
Write number: 78
Temperature: 1.200000
Total energy: -457.860684 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -457.860684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -461.178048 (E_RNA)
where:
Base-Base interactions energy: -327.566
where: short stacking energy: -130.431
Base-Backbone interact. energy: 0.677
local terms energy: -134.288848
where:
bonds (distance) C4'-P energy: -24.554
bonds (distance) P-C4' energy: -28.624
flat angles C4'-P-C4' energy: -27.274
flat angles P-C4'-P energy: -21.329
tors. eta vs tors. theta energy: -32.509
Dist. restrs. and SS energy: 3.317 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 78
Temperature: 1.250000
Total energy: -436.861660 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -436.861660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -438.030730 (E_RNA)
where:
Base-Base interactions energy: -312.874
where: short stacking energy: -121.804
Base-Backbone interact. energy: -0.052
local terms energy: -126.272154
where:
bonds (distance) C4'-P energy: -20.356
bonds (distance) P-C4' energy: -23.744
flat angles C4'-P-C4' energy: -28.066
flat angles P-C4'-P energy: -23.225
tors. eta vs tors. theta energy: -30.880
Dist. restrs. and SS energy: 1.169 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.167 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 78
Temperature: 1.300000
Total energy: -451.321156 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -451.321156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -452.850347 (E_RNA)
where:
Base-Base interactions energy: -319.983
where: short stacking energy: -116.016
Base-Backbone interact. energy: -0.419
local terms energy: -132.448600
where:
bonds (distance) C4'-P energy: -27.671
bonds (distance) P-C4' energy: -22.872
flat angles C4'-P-C4' energy: -29.040
flat angles P-C4'-P energy: -17.683
tors. eta vs tors. theta energy: -35.182
Dist. restrs. and SS energy: 1.529 (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: 5
=====================================
Write number: 78
Temperature: 1.350000
Total energy: -346.562222 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -346.562222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -350.916046 (E_RNA)
where:
Base-Base interactions energy: -260.671
where: short stacking energy: -89.665
Base-Backbone interact. energy: 1.734
local terms energy: -91.979004
where:
bonds (distance) C4'-P energy: -20.076
bonds (distance) P-C4' energy: -15.557
flat angles C4'-P-C4' energy: -19.637
flat angles P-C4'-P energy: -15.786
tors. eta vs tors. theta energy: -20.923
Dist. restrs. and SS energy: 4.354 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 79
Temperature: 0.900000
Total energy: -571.454435 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -571.454435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -571.571188 (E_RNA)
where:
Base-Base interactions energy: -407.831
where: short stacking energy: -168.494
Base-Backbone interact. energy: -0.035
local terms energy: -163.705439
where:
bonds (distance) C4'-P energy: -27.111
bonds (distance) P-C4' energy: -27.383
flat angles C4'-P-C4' energy: -35.347
flat angles P-C4'-P energy: -22.194
tors. eta vs tors. theta energy: -51.671
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: 2
=====================================
Write number: 79
Temperature: 0.950000
Total energy: -545.531946 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.531946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.798121 (E_RNA)
where:
Base-Base interactions energy: -388.593
where: short stacking energy: -151.715
Base-Backbone interact. energy: -0.004
local terms energy: -157.201287
where:
bonds (distance) C4'-P energy: -31.547
bonds (distance) P-C4' energy: -29.009
flat angles C4'-P-C4' energy: -27.818
flat angles P-C4'-P energy: -21.351
tors. eta vs tors. theta energy: -47.476
Dist. restrs. and SS energy: 0.266 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 79
Temperature: 1.000000
Total energy: -549.956329 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.956329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.190362 (E_RNA)
where:
Base-Base interactions energy: -389.044
where: short stacking energy: -151.384
Base-Backbone interact. energy: -0.166
local terms energy: -160.980265
where:
bonds (distance) C4'-P energy: -28.116
bonds (distance) P-C4' energy: -28.958
flat angles C4'-P-C4' energy: -33.484
flat angles P-C4'-P energy: -24.472
tors. eta vs tors. theta energy: -45.950
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: 79
Temperature: 1.050000
Total energy: -512.548035 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.548035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.655820 (E_RNA)
where:
Base-Base interactions energy: -374.714
where: short stacking energy: -138.875
Base-Backbone interact. energy: -0.976
local terms energy: -136.964946
where:
bonds (distance) C4'-P energy: -27.712
bonds (distance) P-C4' energy: -21.304
flat angles C4'-P-C4' energy: -24.325
flat angles P-C4'-P energy: -21.489
tors. eta vs tors. theta energy: -42.135
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: 9
=====================================
Write number: 79
Temperature: 1.100000
Total energy: -536.392479 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.392479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.744532 (E_RNA)
where:
Base-Base interactions energy: -378.880
where: short stacking energy: -148.080
Base-Backbone interact. energy: -0.005
local terms energy: -157.859573
where:
bonds (distance) C4'-P energy: -27.826
bonds (distance) P-C4' energy: -28.268
flat angles C4'-P-C4' energy: -30.375
flat angles P-C4'-P energy: -22.651
tors. eta vs tors. theta energy: -48.739
Dist. restrs. and SS energy: 0.352 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 79
Temperature: 1.150000
Total energy: -466.421664 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -466.421664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -468.134137 (E_RNA)
where:
Base-Base interactions energy: -331.125
where: short stacking energy: -117.772
Base-Backbone interact. energy: -0.068
local terms energy: -136.940391
where:
bonds (distance) C4'-P energy: -29.305
bonds (distance) P-C4' energy: -33.910
flat angles C4'-P-C4' energy: -28.689
flat angles P-C4'-P energy: -13.392
tors. eta vs tors. theta energy: -31.645
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: 7, replica: 3
=====================================
Write number: 79
Temperature: 1.200000
Total energy: -439.844802 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -439.844802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -443.410997 (E_RNA)
where:
Base-Base interactions energy: -316.538
where: short stacking energy: -114.921
Base-Backbone interact. energy: 0.201
local terms energy: -127.074579
where:
bonds (distance) C4'-P energy: -20.118
bonds (distance) P-C4' energy: -26.296
flat angles C4'-P-C4' energy: -27.289
flat angles P-C4'-P energy: -20.835
tors. eta vs tors. theta energy: -32.537
Dist. restrs. and SS energy: 3.566 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 79
Temperature: 1.250000
Total energy: -448.147186 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -448.147186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -453.723843 (E_RNA)
where:
Base-Base interactions energy: -328.116
where: short stacking energy: -118.521
Base-Backbone interact. energy: -0.020
local terms energy: -125.587583
where:
bonds (distance) C4'-P energy: -20.294
bonds (distance) P-C4' energy: -24.444
flat angles C4'-P-C4' energy: -27.704
flat angles P-C4'-P energy: -19.081
tors. eta vs tors. theta energy: -34.065
Dist. restrs. and SS energy: 5.577 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 79
Temperature: 1.300000
Total energy: -426.253610 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -426.253610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -428.530135 (E_RNA)
where:
Base-Base interactions energy: -320.308
where: short stacking energy: -117.526
Base-Backbone interact. energy: 0.544
local terms energy: -108.765696
where:
bonds (distance) C4'-P energy: -15.645
bonds (distance) P-C4' energy: -26.590
flat angles C4'-P-C4' energy: -21.623
flat angles P-C4'-P energy: -12.289
tors. eta vs tors. theta energy: -32.619
Dist. restrs. and SS energy: 2.277 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 79
Temperature: 1.350000
Total energy: -366.174832 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -366.174832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -377.173361 (E_RNA)
where:
Base-Base interactions energy: -260.500
where: short stacking energy: -90.759
Base-Backbone interact. energy: -0.076
local terms energy: -116.597845
where:
bonds (distance) C4'-P energy: -21.710
bonds (distance) P-C4' energy: -29.236
flat angles C4'-P-C4' energy: -28.126
flat angles P-C4'-P energy: -19.327
tors. eta vs tors. theta energy: -18.198
Dist. restrs. and SS energy: 10.999 (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: 1
=====================================
Write number: 80
Temperature: 0.900000
Total energy: -565.659684 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.659684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.690503 (E_RNA)
where:
Base-Base interactions energy: -396.518
where: short stacking energy: -156.329
Base-Backbone interact. energy: -0.001
local terms energy: -169.170889
where:
bonds (distance) C4'-P energy: -29.795
bonds (distance) P-C4' energy: -30.801
flat angles C4'-P-C4' energy: -31.851
flat angles P-C4'-P energy: -26.478
tors. eta vs tors. theta energy: -50.247
Dist. restrs. and SS energy: 0.031 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 80
Temperature: 0.950000
Total energy: -541.035088 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.035088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.485057 (E_RNA)
where:
Base-Base interactions energy: -385.982
where: short stacking energy: -154.611
Base-Backbone interact. energy: -0.039
local terms energy: -155.463828
where:
bonds (distance) C4'-P energy: -27.684
bonds (distance) P-C4' energy: -27.664
flat angles C4'-P-C4' energy: -27.420
flat angles P-C4'-P energy: -23.977
tors. eta vs tors. theta energy: -48.719
Dist. restrs. and SS energy: 0.450 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 80
Temperature: 1.000000
Total energy: -543.902415 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.902415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.067911 (E_RNA)
where:
Base-Base interactions energy: -395.070
where: short stacking energy: -151.358
Base-Backbone interact. energy: -0.240
local terms energy: -148.757883
where:
bonds (distance) C4'-P energy: -20.855
bonds (distance) P-C4' energy: -22.929
flat angles C4'-P-C4' energy: -32.659
flat angles P-C4'-P energy: -23.554
tors. eta vs tors. theta energy: -48.760
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: 6
=====================================
Write number: 80
Temperature: 1.050000
Total energy: -517.654682 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.654682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.261653 (E_RNA)
where:
Base-Base interactions energy: -366.414
where: short stacking energy: -139.384
Base-Backbone interact. energy: -0.121
local terms energy: -151.877838
where:
bonds (distance) C4'-P energy: -27.661
bonds (distance) P-C4' energy: -32.547
flat angles C4'-P-C4' energy: -30.269
flat angles P-C4'-P energy: -19.878
tors. eta vs tors. theta energy: -41.523
Dist. restrs. and SS energy: 0.607 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.151 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 80
Temperature: 1.100000
Total energy: -529.872358 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.872358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.424755 (E_RNA)
where:
Base-Base interactions energy: -383.096
where: short stacking energy: -152.691
Base-Backbone interact. energy: -0.042
local terms energy: -147.287346
where:
bonds (distance) C4'-P energy: -21.241
bonds (distance) P-C4' energy: -30.668
flat angles C4'-P-C4' energy: -32.912
flat angles P-C4'-P energy: -18.660
tors. eta vs tors. theta energy: -43.806
Dist. restrs. and SS energy: 0.552 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 80
Temperature: 1.150000
Total energy: -455.688135 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -455.688135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -459.786291 (E_RNA)
where:
Base-Base interactions energy: -316.609
where: short stacking energy: -118.219
Base-Backbone interact. energy: 1.308
local terms energy: -144.485436
where:
bonds (distance) C4'-P energy: -29.762
bonds (distance) P-C4' energy: -28.548
flat angles C4'-P-C4' energy: -29.097
flat angles P-C4'-P energy: -22.553
tors. eta vs tors. theta energy: -34.525
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: 7, replica: 8
=====================================
Write number: 80
Temperature: 1.200000
Total energy: -464.735862 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -464.735862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -467.954577 (E_RNA)
where:
Base-Base interactions energy: -344.330
where: short stacking energy: -132.468
Base-Backbone interact. energy: -1.269
local terms energy: -122.355882
where:
bonds (distance) C4'-P energy: -24.739
bonds (distance) P-C4' energy: -11.563
flat angles C4'-P-C4' energy: -28.304
flat angles P-C4'-P energy: -22.149
tors. eta vs tors. theta energy: -35.601
Dist. restrs. and SS energy: 3.219 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 80
Temperature: 1.250000
Total energy: -443.928588 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -443.928588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -447.480371 (E_RNA)
where:
Base-Base interactions energy: -311.301
where: short stacking energy: -115.328
Base-Backbone interact. energy: 0.801
local terms energy: -136.980076
where:
bonds (distance) C4'-P energy: -25.574
bonds (distance) P-C4' energy: -22.927
flat angles C4'-P-C4' energy: -28.887
flat angles P-C4'-P energy: -23.747
tors. eta vs tors. theta energy: -35.845
Dist. restrs. and SS energy: 3.552 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 80
Temperature: 1.300000
Total energy: -439.331229 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -439.331229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -440.604517 (E_RNA)
where:
Base-Base interactions energy: -322.152
where: short stacking energy: -116.737
Base-Backbone interact. energy: -0.029
local terms energy: -120.074611
where:
bonds (distance) C4'-P energy: -13.153
bonds (distance) P-C4' energy: -29.273
flat angles C4'-P-C4' energy: -28.481
flat angles P-C4'-P energy: -16.942
tors. eta vs tors. theta energy: -32.226
Dist. restrs. and SS energy: 1.273 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.652 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 80
Temperature: 1.350000
Total energy: -348.430151 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -348.430151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -357.987149 (E_RNA)
where:
Base-Base interactions energy: -262.532
where: short stacking energy: -101.000
Base-Backbone interact. energy: -0.499
local terms energy: -94.972123
where:
bonds (distance) C4'-P energy: -24.366
bonds (distance) P-C4' energy: -14.398
flat angles C4'-P-C4' energy: -19.859
flat angles P-C4'-P energy: -17.665
tors. eta vs tors. theta energy: -18.684
Dist. restrs. and SS energy: 9.557 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.016 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 81
Temperature: 0.900000
Total energy: -564.496985 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -564.496985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -564.630322 (E_RNA)
where:
Base-Base interactions energy: -400.982
where: short stacking energy: -161.503
Base-Backbone interact. energy: -0.597
local terms energy: -163.052013
where:
bonds (distance) C4'-P energy: -28.811
bonds (distance) P-C4' energy: -27.840
flat angles C4'-P-C4' energy: -32.480
flat angles P-C4'-P energy: -25.097
tors. eta vs tors. theta energy: -48.824
Dist. restrs. and SS energy: 0.133 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 81
Temperature: 0.950000
Total energy: -563.129974 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.129974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.291997 (E_RNA)
where:
Base-Base interactions energy: -406.969
where: short stacking energy: -164.214
Base-Backbone interact. energy: -0.001
local terms energy: -156.322194
where:
bonds (distance) C4'-P energy: -24.278
bonds (distance) P-C4' energy: -27.512
flat angles C4'-P-C4' energy: -30.887
flat angles P-C4'-P energy: -22.627
tors. eta vs tors. theta energy: -51.017
Dist. restrs. and SS energy: 0.162 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 81
Temperature: 1.000000
Total energy: -545.878410 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.878410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.195436 (E_RNA)
where:
Base-Base interactions energy: -382.804
where: short stacking energy: -150.653
Base-Backbone interact. energy: -0.006
local terms energy: -163.385549
where:
bonds (distance) C4'-P energy: -25.415
bonds (distance) P-C4' energy: -30.365
flat angles C4'-P-C4' energy: -33.718
flat angles P-C4'-P energy: -25.018
tors. eta vs tors. theta energy: -48.869
Dist. restrs. and SS energy: 0.317 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 81
Temperature: 1.050000
Total energy: -541.388908 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.388908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.746562 (E_RNA)
where:
Base-Base interactions energy: -387.610
where: short stacking energy: -150.535
Base-Backbone interact. energy: -0.190
local terms energy: -153.977816
where:
bonds (distance) C4'-P energy: -32.602
bonds (distance) P-C4' energy: -23.420
flat angles C4'-P-C4' energy: -30.652
flat angles P-C4'-P energy: -21.038
tors. eta vs tors. theta energy: -46.267
Dist. restrs. and SS energy: 0.358 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.031 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 81
Temperature: 1.100000
Total energy: -518.677562 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.677562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.998184 (E_RNA)
where:
Base-Base interactions energy: -381.483
where: short stacking energy: -147.857
Base-Backbone interact. energy: -0.563
local terms energy: -136.952673
where:
bonds (distance) C4'-P energy: -18.079
bonds (distance) P-C4' energy: -26.541
flat angles C4'-P-C4' energy: -29.172
flat angles P-C4'-P energy: -21.258
tors. eta vs tors. theta energy: -41.902
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: 8
=====================================
Write number: 81
Temperature: 1.150000
Total energy: -466.783165 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -466.783165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -467.559577 (E_RNA)
where:
Base-Base interactions energy: -348.927
where: short stacking energy: -129.546
Base-Backbone interact. energy: -1.889
local terms energy: -116.742884
where:
bonds (distance) C4'-P energy: -15.667
bonds (distance) P-C4' energy: -22.945
flat angles C4'-P-C4' energy: -31.347
flat angles P-C4'-P energy: -14.126
tors. eta vs tors. theta energy: -32.657
Dist. restrs. and SS energy: 0.776 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 81
Temperature: 1.200000
Total energy: -441.456089 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -441.456089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -445.407438 (E_RNA)
where:
Base-Base interactions energy: -324.129
where: short stacking energy: -122.718
Base-Backbone interact. energy: 0.548
local terms energy: -121.826284
where:
bonds (distance) C4'-P energy: -23.895
bonds (distance) P-C4' energy: -23.319
flat angles C4'-P-C4' energy: -22.529
flat angles P-C4'-P energy: -20.829
tors. eta vs tors. theta energy: -31.254
Dist. restrs. and SS energy: 3.951 (S_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: 81
Temperature: 1.250000
Total energy: -448.221598 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -448.221598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -452.282732 (E_RNA)
where:
Base-Base interactions energy: -322.018
where: short stacking energy: -125.148
Base-Backbone interact. energy: -0.371
local terms energy: -129.893726
where:
bonds (distance) C4'-P energy: -23.337
bonds (distance) P-C4' energy: -21.791
flat angles C4'-P-C4' energy: -27.394
flat angles P-C4'-P energy: -20.366
tors. eta vs tors. theta energy: -37.005
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: 9, replica: 3
=====================================
Write number: 81
Temperature: 1.300000
Total energy: -438.654776 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -438.654776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -440.160201 (E_RNA)
where:
Base-Base interactions energy: -315.508
where: short stacking energy: -115.095
Base-Backbone interact. energy: 2.095
local terms energy: -127.330213
where:
bonds (distance) C4'-P energy: -28.031
bonds (distance) P-C4' energy: -22.755
flat angles C4'-P-C4' energy: -26.531
flat angles P-C4'-P energy: -19.954
tors. eta vs tors. theta energy: -30.059
Dist. restrs. and SS energy: 1.505 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.583 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 81
Temperature: 1.350000
Total energy: -330.572609 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -330.572609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -336.565219 (E_RNA)
where:
Base-Base interactions energy: -243.136
where: short stacking energy: -82.676
Base-Backbone interact. energy: 1.742
local terms energy: -95.171540
where:
bonds (distance) C4'-P energy: -20.521
bonds (distance) P-C4' energy: -25.199
flat angles C4'-P-C4' energy: -14.287
flat angles P-C4'-P energy: -18.026
tors. eta vs tors. theta energy: -17.138
Dist. restrs. and SS energy: 5.993 (S_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: 82
Temperature: 0.900000
Total energy: -567.721740 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -567.721740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -568.092687 (E_RNA)
where:
Base-Base interactions energy: -400.648
where: short stacking energy: -158.254
Base-Backbone interact. energy: -0.284
local terms energy: -167.160425
where:
bonds (distance) C4'-P energy: -23.704
bonds (distance) P-C4' energy: -34.761
flat angles C4'-P-C4' energy: -34.759
flat angles P-C4'-P energy: -23.417
tors. eta vs tors. theta energy: -50.520
Dist. restrs. and SS energy: 0.371 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 82
Temperature: 0.950000
Total energy: -558.777119 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.777119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.834896 (E_RNA)
where:
Base-Base interactions energy: -401.199
where: short stacking energy: -159.563
Base-Backbone interact. energy: -0.001
local terms energy: -157.634852
where:
bonds (distance) C4'-P energy: -29.585
bonds (distance) P-C4' energy: -26.772
flat angles C4'-P-C4' energy: -30.220
flat angles P-C4'-P energy: -24.093
tors. eta vs tors. theta energy: -46.965
Dist. restrs. and SS energy: 0.058 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 82
Temperature: 1.000000
Total energy: -545.641853 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.641853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.862219 (E_RNA)
where:
Base-Base interactions energy: -392.306
where: short stacking energy: -153.548
Base-Backbone interact. energy: -0.002
local terms energy: -154.112819
where:
bonds (distance) C4'-P energy: -29.955
bonds (distance) P-C4' energy: -22.056
flat angles C4'-P-C4' energy: -33.696
flat angles P-C4'-P energy: -22.184
tors. eta vs tors. theta energy: -46.221
Dist. restrs. and SS energy: 0.220 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.558 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 82
Temperature: 1.050000
Total energy: -538.881608 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.881608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.038224 (E_RNA)
where:
Base-Base interactions energy: -378.190
where: short stacking energy: -140.035
Base-Backbone interact. energy: -0.001
local terms energy: -160.846815
where:
bonds (distance) C4'-P energy: -32.179
bonds (distance) P-C4' energy: -32.802
flat angles C4'-P-C4' energy: -29.673
flat angles P-C4'-P energy: -22.048
tors. eta vs tors. theta energy: -44.145
Dist. restrs. and SS energy: 0.157 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 82
Temperature: 1.100000
Total energy: -502.080384 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.080384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.516360 (E_RNA)
where:
Base-Base interactions energy: -363.617
where: short stacking energy: -138.665
Base-Backbone interact. energy: -0.364
local terms energy: -138.553960
where:
bonds (distance) C4'-P energy: -21.458
bonds (distance) P-C4' energy: -25.550
flat angles C4'-P-C4' energy: -27.074
flat angles P-C4'-P energy: -21.005
tors. eta vs tors. theta energy: -43.468
Dist. restrs. and SS energy: 0.436 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.019 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 82
Temperature: 1.150000
Total energy: -474.701469 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -474.701469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -475.474289 (E_RNA)
where:
Base-Base interactions energy: -343.983
where: short stacking energy: -130.397
Base-Backbone interact. energy: -0.113
local terms energy: -131.377405
where:
bonds (distance) C4'-P energy: -23.329
bonds (distance) P-C4' energy: -19.187
flat angles C4'-P-C4' energy: -28.073
flat angles P-C4'-P energy: -22.696
tors. eta vs tors. theta energy: -38.091
Dist. restrs. and SS energy: 0.773 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 82
Temperature: 1.200000
Total energy: -456.583074 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -456.583074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -461.086713 (E_RNA)
where:
Base-Base interactions energy: -322.153
where: short stacking energy: -118.731
Base-Backbone interact. energy: 0.478
local terms energy: -139.411256
where:
bonds (distance) C4'-P energy: -29.265
bonds (distance) P-C4' energy: -29.727
flat angles C4'-P-C4' energy: -26.333
flat angles P-C4'-P energy: -23.173
tors. eta vs tors. theta energy: -30.913
Dist. restrs. and SS energy: 4.504 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 82
Temperature: 1.250000
Total energy: -441.808031 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -441.808031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -442.719969 (E_RNA)
where:
Base-Base interactions energy: -322.646
where: short stacking energy: -113.025
Base-Backbone interact. energy: 1.290
local terms energy: -121.363847
where:
bonds (distance) C4'-P energy: -19.297
bonds (distance) P-C4' energy: -25.177
flat angles C4'-P-C4' energy: -24.112
flat angles P-C4'-P energy: -20.074
tors. eta vs tors. theta energy: -32.704
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: 3
=====================================
Write number: 82
Temperature: 1.300000
Total energy: -433.867936 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -433.867936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -435.434231 (E_RNA)
where:
Base-Base interactions energy: -311.575
where: short stacking energy: -103.765
Base-Backbone interact. energy: 4.269
local terms energy: -128.128343
where:
bonds (distance) C4'-P energy: -16.788
bonds (distance) P-C4' energy: -26.689
flat angles C4'-P-C4' energy: -32.931
flat angles P-C4'-P energy: -20.410
tors. eta vs tors. theta energy: -31.310
Dist. restrs. and SS energy: 1.566 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 82
Temperature: 1.350000
Total energy: -331.195569 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -331.195569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -336.177015 (E_RNA)
where:
Base-Base interactions energy: -251.518
where: short stacking energy: -86.717
Base-Backbone interact. energy: 0.603
local terms energy: -85.262147
where:
bonds (distance) C4'-P energy: -19.449
bonds (distance) P-C4' energy: -13.520
flat angles C4'-P-C4' energy: -19.983
flat angles P-C4'-P energy: -18.653
tors. eta vs tors. theta energy: -13.657
Dist. restrs. and SS energy: 4.981 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 83
Temperature: 0.900000
Total energy: -560.111006 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.111006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.583012 (E_RNA)
where:
Base-Base interactions energy: -401.591
where: short stacking energy: -159.407
Base-Backbone interact. energy: -0.452
local terms energy: -158.539435
where:
bonds (distance) C4'-P energy: -27.919
bonds (distance) P-C4' energy: -29.113
flat angles C4'-P-C4' energy: -34.445
flat angles P-C4'-P energy: -20.661
tors. eta vs tors. theta energy: -46.403
Dist. restrs. and SS energy: 0.472 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 83
Temperature: 0.950000
Total energy: -561.897520 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.897520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.222781 (E_RNA)
where:
Base-Base interactions energy: -396.584
where: short stacking energy: -160.651
Base-Backbone interact. energy: -0.004
local terms energy: -165.635302
where:
bonds (distance) C4'-P energy: -24.667
bonds (distance) P-C4' energy: -29.764
flat angles C4'-P-C4' energy: -34.089
flat angles P-C4'-P energy: -25.314
tors. eta vs tors. theta energy: -51.802
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: 1
=====================================
Write number: 83
Temperature: 1.000000
Total energy: -551.255907 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.255907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.463686 (E_RNA)
where:
Base-Base interactions energy: -394.313
where: short stacking energy: -158.466
Base-Backbone interact. energy: -0.002
local terms energy: -157.148854
where:
bonds (distance) C4'-P energy: -26.348
bonds (distance) P-C4' energy: -24.459
flat angles C4'-P-C4' energy: -33.014
flat angles P-C4'-P energy: -22.974
tors. eta vs tors. theta energy: -50.353
Dist. restrs. and SS energy: 0.208 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 83
Temperature: 1.050000
Total energy: -549.392783 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.392783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.680699 (E_RNA)
where:
Base-Base interactions energy: -388.458
where: short stacking energy: -151.285
Base-Backbone interact. energy: -0.009
local terms energy: -161.213163
where:
bonds (distance) C4'-P energy: -22.108
bonds (distance) P-C4' energy: -34.783
flat angles C4'-P-C4' energy: -29.962
flat angles P-C4'-P energy: -25.460
tors. eta vs tors. theta energy: -48.899
Dist. restrs. and SS energy: 0.288 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 83
Temperature: 1.100000
Total energy: -488.914883 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -488.914883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -489.369967 (E_RNA)
where:
Base-Base interactions energy: -352.818
where: short stacking energy: -132.458
Base-Backbone interact. energy: -0.306
local terms energy: -138.087043
where:
bonds (distance) C4'-P energy: -25.861
bonds (distance) P-C4' energy: -23.375
flat angles C4'-P-C4' energy: -31.226
flat angles P-C4'-P energy: -18.243
tors. eta vs tors. theta energy: -39.381
Dist. restrs. and SS energy: 0.455 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.842 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 83
Temperature: 1.150000
Total energy: -472.525642 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -472.525642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -475.195996 (E_RNA)
where:
Base-Base interactions energy: -330.875
where: short stacking energy: -127.908
Base-Backbone interact. energy: 0.572
local terms energy: -144.954534
where:
bonds (distance) C4'-P energy: -28.216
bonds (distance) P-C4' energy: -29.931
flat angles C4'-P-C4' energy: -30.933
flat angles P-C4'-P energy: -18.177
tors. eta vs tors. theta energy: -37.697
Dist. restrs. and SS energy: 2.670 (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: 8
=====================================
Write number: 83
Temperature: 1.200000
Total energy: -461.617605 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -461.617605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -461.908603 (E_RNA)
where:
Base-Base interactions energy: -327.737
where: short stacking energy: -119.553
Base-Backbone interact. energy: -0.759
local terms energy: -133.412102
where:
bonds (distance) C4'-P energy: -23.948
bonds (distance) P-C4' energy: -25.002
flat angles C4'-P-C4' energy: -30.546
flat angles P-C4'-P energy: -21.459
tors. eta vs tors. theta energy: -32.457
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: 3
=====================================
Write number: 83
Temperature: 1.250000
Total energy: -437.161359 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -437.161359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -437.912750 (E_RNA)
where:
Base-Base interactions energy: -322.272
where: short stacking energy: -119.728
Base-Backbone interact. energy: -0.280
local terms energy: -115.745390
where:
bonds (distance) C4'-P energy: -25.741
bonds (distance) P-C4' energy: -17.950
flat angles C4'-P-C4' energy: -28.163
flat angles P-C4'-P energy: -11.646
tors. eta vs tors. theta energy: -32.246
Dist. restrs. and SS energy: 0.751 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.385 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 83
Temperature: 1.300000
Total energy: -443.466308 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -443.466308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -446.303083 (E_RNA)
where:
Base-Base interactions energy: -335.928
where: short stacking energy: -126.299
Base-Backbone interact. energy: 4.288
local terms energy: -114.663130
where:
bonds (distance) C4'-P energy: -14.878
bonds (distance) P-C4' energy: -23.702
flat angles C4'-P-C4' energy: -27.732
flat angles P-C4'-P energy: -18.551
tors. eta vs tors. theta energy: -29.800
Dist. restrs. and SS energy: 2.837 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 83
Temperature: 1.350000
Total energy: -299.528284 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -299.528284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -305.595522 (E_RNA)
where:
Base-Base interactions energy: -210.118
where: short stacking energy: -81.713
Base-Backbone interact. energy: 0.851
local terms energy: -96.328783
where:
bonds (distance) C4'-P energy: -20.998
bonds (distance) P-C4' energy: -22.568
flat angles C4'-P-C4' energy: -24.304
flat angles P-C4'-P energy: -13.069
tors. eta vs tors. theta energy: -15.389
Dist. restrs. and SS energy: 6.067 (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: 9
=====================================
Write number: 84
Temperature: 0.900000
Total energy: -555.875284 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.875284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.625198 (E_RNA)
where:
Base-Base interactions energy: -397.239
where: short stacking energy: -156.473
Base-Backbone interact. energy: 0.292
local terms energy: -159.678467
where:
bonds (distance) C4'-P energy: -26.114
bonds (distance) P-C4' energy: -25.969
flat angles C4'-P-C4' energy: -34.089
flat angles P-C4'-P energy: -25.045
tors. eta vs tors. theta energy: -48.462
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: 2, replica: 2
=====================================
Write number: 84
Temperature: 0.950000
Total energy: -554.903968 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.903968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.048411 (E_RNA)
where:
Base-Base interactions energy: -397.354
where: short stacking energy: -158.191
Base-Backbone interact. energy: -0.004
local terms energy: -157.691273
where:
bonds (distance) C4'-P energy: -29.128
bonds (distance) P-C4' energy: -31.386
flat angles C4'-P-C4' energy: -31.132
flat angles P-C4'-P energy: -21.941
tors. eta vs tors. theta energy: -44.104
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: 4
=====================================
Write number: 84
Temperature: 1.000000
Total energy: -553.985021 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.985021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.989323 (E_RNA)
where:
Base-Base interactions energy: -395.665
where: short stacking energy: -159.667
Base-Backbone interact. energy: -0.003
local terms energy: -158.321363
where:
bonds (distance) C4'-P energy: -26.861
bonds (distance) P-C4' energy: -25.649
flat angles C4'-P-C4' energy: -32.002
flat angles P-C4'-P energy: -24.350
tors. eta vs tors. theta energy: -49.460
Dist. restrs. and SS energy: 0.004 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 84
Temperature: 1.050000
Total energy: -538.857911 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.857911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.085435 (E_RNA)
where:
Base-Base interactions energy: -384.608
where: short stacking energy: -152.580
Base-Backbone interact. energy: -0.002
local terms energy: -155.159661
where:
bonds (distance) C4'-P energy: -29.846
bonds (distance) P-C4' energy: -22.342
flat angles C4'-P-C4' energy: -32.875
flat angles P-C4'-P energy: -22.111
tors. eta vs tors. theta energy: -47.986
Dist. restrs. and SS energy: 0.228 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.684 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 84
Temperature: 1.100000
Total energy: -510.721358 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.721358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.871073 (E_RNA)
where:
Base-Base interactions energy: -373.912
where: short stacking energy: -147.689
Base-Backbone interact. energy: -0.230
local terms energy: -136.759747
where:
bonds (distance) C4'-P energy: -23.270
bonds (distance) P-C4' energy: -23.426
flat angles C4'-P-C4' energy: -23.084
flat angles P-C4'-P energy: -23.594
tors. eta vs tors. theta energy: -43.386
Dist. restrs. and SS energy: 0.150 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.031 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 84
Temperature: 1.150000
Total energy: -466.848282 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -466.848282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -470.536499 (E_RNA)
where:
Base-Base interactions energy: -336.752
where: short stacking energy: -122.933
Base-Backbone interact. energy: -1.029
local terms energy: -132.755097
where:
bonds (distance) C4'-P energy: -28.468
bonds (distance) P-C4' energy: -23.682
flat angles C4'-P-C4' energy: -25.656
flat angles P-C4'-P energy: -16.247
tors. eta vs tors. theta energy: -38.702
Dist. restrs. and SS energy: 3.688 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 84
Temperature: 1.200000
Total energy: -441.502322 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -441.502322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -445.000278 (E_RNA)
where:
Base-Base interactions energy: -322.042
where: short stacking energy: -116.952
Base-Backbone interact. energy: -0.798
local terms energy: -122.160024
where:
bonds (distance) C4'-P energy: -29.143
bonds (distance) P-C4' energy: -17.251
flat angles C4'-P-C4' energy: -25.076
flat angles P-C4'-P energy: -18.105
tors. eta vs tors. theta energy: -32.585
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: 8, replica: 3
=====================================
Write number: 84
Temperature: 1.250000
Total energy: -447.584416 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -447.584416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -447.838702 (E_RNA)
where:
Base-Base interactions energy: -332.910
where: short stacking energy: -126.768
Base-Backbone interact. energy: 6.338
local terms energy: -121.267102
where:
bonds (distance) C4'-P energy: -23.936
bonds (distance) P-C4' energy: -21.720
flat angles C4'-P-C4' energy: -24.578
flat angles P-C4'-P energy: -17.813
tors. eta vs tors. theta energy: -33.220
Dist. restrs. and SS energy: 0.254 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 84
Temperature: 1.300000
Total energy: -418.551197 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -418.551197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -419.929360 (E_RNA)
where:
Base-Base interactions energy: -300.590
where: short stacking energy: -108.017
Base-Backbone interact. energy: 0.057
local terms energy: -119.397204
where:
bonds (distance) C4'-P energy: -13.397
bonds (distance) P-C4' energy: -28.229
flat angles C4'-P-C4' energy: -26.461
flat angles P-C4'-P energy: -20.641
tors. eta vs tors. theta energy: -30.669
Dist. restrs. and SS energy: 1.378 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 84
Temperature: 1.350000
Total energy: -290.751640 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -290.751640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -301.662454 (E_RNA)
where:
Base-Base interactions energy: -207.545
where: short stacking energy: -71.561
Base-Backbone interact. energy: 0.451
local terms energy: -95.449385
where:
bonds (distance) C4'-P energy: -22.516
bonds (distance) P-C4' energy: -21.667
flat angles C4'-P-C4' energy: -23.963
flat angles P-C4'-P energy: -9.897
tors. eta vs tors. theta energy: -17.406
Dist. restrs. and SS energy: 10.911 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.881 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 85
Temperature: 0.900000
Total energy: -563.357171 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.357171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.864741 (E_RNA)
where:
Base-Base interactions energy: -399.176
where: short stacking energy: -158.912
Base-Backbone interact. energy: -0.005
local terms energy: -164.683664
where:
bonds (distance) C4'-P energy: -22.464
bonds (distance) P-C4' energy: -30.113
flat angles C4'-P-C4' energy: -36.038
flat angles P-C4'-P energy: -23.709
tors. eta vs tors. theta energy: -52.360
Dist. restrs. and SS energy: 0.508 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 85
Temperature: 0.950000
Total energy: -554.128342 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.128342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.286369 (E_RNA)
where:
Base-Base interactions energy: -398.081
where: short stacking energy: -161.494
Base-Backbone interact. energy: -0.018
local terms energy: -156.187845
where:
bonds (distance) C4'-P energy: -25.119
bonds (distance) P-C4' energy: -26.760
flat angles C4'-P-C4' energy: -33.312
flat angles P-C4'-P energy: -23.459
tors. eta vs tors. theta energy: -47.537
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: 2
=====================================
Write number: 85
Temperature: 1.000000
Total energy: -539.521451 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.521451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.722934 (E_RNA)
where:
Base-Base interactions energy: -380.796
where: short stacking energy: -148.119
Base-Backbone interact. energy: -0.029
local terms energy: -158.898089
where:
bonds (distance) C4'-P energy: -33.936
bonds (distance) P-C4' energy: -23.254
flat angles C4'-P-C4' energy: -30.952
flat angles P-C4'-P energy: -22.753
tors. eta vs tors. theta energy: -48.004
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: 1
=====================================
Write number: 85
Temperature: 1.050000
Total energy: -544.058137 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.058137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.121506 (E_RNA)
where:
Base-Base interactions energy: -382.144
where: short stacking energy: -147.805
Base-Backbone interact. energy: -0.173
local terms energy: -161.804283
where:
bonds (distance) C4'-P energy: -28.332
bonds (distance) P-C4' energy: -32.179
flat angles C4'-P-C4' energy: -32.325
flat angles P-C4'-P energy: -23.055
tors. eta vs tors. theta energy: -45.913
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: 5, replica: 6
=====================================
Write number: 85
Temperature: 1.100000
Total energy: -509.395502 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.395502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.562141 (E_RNA)
where:
Base-Base interactions energy: -372.025
where: short stacking energy: -139.377
Base-Backbone interact. energy: 0.329
local terms energy: -140.216517
where:
bonds (distance) C4'-P energy: -31.700
bonds (distance) P-C4' energy: -22.571
flat angles C4'-P-C4' energy: -29.537
flat angles P-C4'-P energy: -16.319
tors. eta vs tors. theta energy: -40.090
Dist. restrs. and SS energy: 0.167 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.351 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 85
Temperature: 1.150000
Total energy: -458.921615 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -458.921615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -460.847505 (E_RNA)
where:
Base-Base interactions energy: -330.679
where: short stacking energy: -123.316
Base-Backbone interact. energy: 1.091
local terms energy: -131.259435
where:
bonds (distance) C4'-P energy: -24.751
bonds (distance) P-C4' energy: -22.811
flat angles C4'-P-C4' energy: -32.153
flat angles P-C4'-P energy: -18.527
tors. eta vs tors. theta energy: -33.018
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: 7, replica: 10
=====================================
Write number: 85
Temperature: 1.200000
Total energy: -461.435922 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -461.435922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -464.430121 (E_RNA)
where:
Base-Base interactions energy: -333.365
where: short stacking energy: -119.171
Base-Backbone interact. energy: 1.937
local terms energy: -133.002284
where:
bonds (distance) C4'-P energy: -19.210
bonds (distance) P-C4' energy: -31.632
flat angles C4'-P-C4' energy: -28.750
flat angles P-C4'-P energy: -19.342
tors. eta vs tors. theta energy: -34.068
Dist. restrs. and SS energy: 2.994 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 85
Temperature: 1.250000
Total energy: -447.873697 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -447.873697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -450.890736 (E_RNA)
where:
Base-Base interactions energy: -323.290
where: short stacking energy: -127.902
Base-Backbone interact. energy: -0.588
local terms energy: -127.912370
where:
bonds (distance) C4'-P energy: -17.069
bonds (distance) P-C4' energy: -26.456
flat angles C4'-P-C4' energy: -25.697
flat angles P-C4'-P energy: -24.361
tors. eta vs tors. theta energy: -34.330
Dist. restrs. and SS energy: 3.017 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.900 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 85
Temperature: 1.300000
Total energy: -422.845796 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -422.845796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -426.995647 (E_RNA)
where:
Base-Base interactions energy: -321.737
where: short stacking energy: -117.723
Base-Backbone interact. energy: -0.698
local terms energy: -104.560228
where:
bonds (distance) C4'-P energy: -19.847
bonds (distance) P-C4' energy: -20.532
flat angles C4'-P-C4' energy: -18.268
flat angles P-C4'-P energy: -13.067
tors. eta vs tors. theta energy: -32.846
Dist. restrs. and SS energy: 4.150 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 85
Temperature: 1.350000
Total energy: -284.379347 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -284.379347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -300.306787 (E_RNA)
where:
Base-Base interactions energy: -206.611
where: short stacking energy: -80.097
Base-Backbone interact. energy: 2.490
local terms energy: -96.185698
where:
bonds (distance) C4'-P energy: -24.045
bonds (distance) P-C4' energy: -28.334
flat angles C4'-P-C4' energy: -25.186
flat angles P-C4'-P energy: -8.894
tors. eta vs tors. theta energy: -9.726
Dist. restrs. and SS energy: 15.927 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 86
Temperature: 0.900000
Total energy: -566.182072 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -566.182072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -566.367144 (E_RNA)
where:
Base-Base interactions energy: -407.299
where: short stacking energy: -161.168
Base-Backbone interact. energy: -0.001
local terms energy: -159.067539
where:
bonds (distance) C4'-P energy: -23.123
bonds (distance) P-C4' energy: -29.803
flat angles C4'-P-C4' energy: -33.901
flat angles P-C4'-P energy: -22.875
tors. eta vs tors. theta energy: -49.366
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: 9
=====================================
Write number: 86
Temperature: 0.950000
Total energy: -554.599240 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.599240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.670383 (E_RNA)
where:
Base-Base interactions energy: -398.404
where: short stacking energy: -155.785
Base-Backbone interact. energy: -0.002
local terms energy: -156.264323
where:
bonds (distance) C4'-P energy: -21.218
bonds (distance) P-C4' energy: -27.400
flat angles C4'-P-C4' energy: -34.639
flat angles P-C4'-P energy: -24.423
tors. eta vs tors. theta energy: -48.585
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: 3, replica: 1
=====================================
Write number: 86
Temperature: 1.000000
Total energy: -560.848687 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.848687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.036986 (E_RNA)
where:
Base-Base interactions energy: -394.742
where: short stacking energy: -153.819
Base-Backbone interact. energy: -0.002
local terms energy: -166.293331
where:
bonds (distance) C4'-P energy: -29.573
bonds (distance) P-C4' energy: -25.780
flat angles C4'-P-C4' energy: -32.992
flat angles P-C4'-P energy: -25.390
tors. eta vs tors. theta energy: -52.558
Dist. restrs. and SS energy: 0.188 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 86
Temperature: 1.050000
Total energy: -533.343665 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.343665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.650001 (E_RNA)
where:
Base-Base interactions energy: -380.026
where: short stacking energy: -146.369
Base-Backbone interact. energy: -0.187
local terms energy: -153.436529
where:
bonds (distance) C4'-P energy: -22.938
bonds (distance) P-C4' energy: -28.955
flat angles C4'-P-C4' energy: -28.884
flat angles P-C4'-P energy: -26.548
tors. eta vs tors. theta energy: -46.111
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: 86
Temperature: 1.100000
Total energy: -514.814235 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.814235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.001541 (E_RNA)
where:
Base-Base interactions energy: -366.930
where: short stacking energy: -142.221
Base-Backbone interact. energy: -0.052
local terms energy: -148.426491
where:
bonds (distance) C4'-P energy: -26.501
bonds (distance) P-C4' energy: -26.576
flat angles C4'-P-C4' energy: -31.978
flat angles P-C4'-P energy: -19.108
tors. eta vs tors. theta energy: -44.262
Dist. restrs. and SS energy: 0.187 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.407 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 86
Temperature: 1.150000
Total energy: -482.643206 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -482.643206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -486.902716 (E_RNA)
where:
Base-Base interactions energy: -348.461
where: short stacking energy: -129.862
Base-Backbone interact. energy: -0.567
local terms energy: -137.874967
where:
bonds (distance) C4'-P energy: -27.994
bonds (distance) P-C4' energy: -16.718
flat angles C4'-P-C4' energy: -29.711
flat angles P-C4'-P energy: -25.723
tors. eta vs tors. theta energy: -37.729
Dist. restrs. and SS energy: 4.260 (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: 3
=====================================
Write number: 86
Temperature: 1.200000
Total energy: -441.970903 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -441.970903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -443.882685 (E_RNA)
where:
Base-Base interactions energy: -314.099
where: short stacking energy: -113.773
Base-Backbone interact. energy: -0.022
local terms energy: -129.762071
where:
bonds (distance) C4'-P energy: -27.052
bonds (distance) P-C4' energy: -28.320
flat angles C4'-P-C4' energy: -28.973
flat angles P-C4'-P energy: -12.970
tors. eta vs tors. theta energy: -32.447
Dist. restrs. and SS energy: 1.912 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 86
Temperature: 1.250000
Total energy: -431.653460 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -431.653460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -434.900602 (E_RNA)
where:
Base-Base interactions energy: -305.002
where: short stacking energy: -112.826
Base-Backbone interact. energy: 0.481
local terms energy: -130.379740
where:
bonds (distance) C4'-P energy: -18.867
bonds (distance) P-C4' energy: -30.697
flat angles C4'-P-C4' energy: -26.112
flat angles P-C4'-P energy: -17.882
tors. eta vs tors. theta energy: -36.821
Dist. restrs. and SS energy: 3.247 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 86
Temperature: 1.300000
Total energy: -433.914853 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -433.914853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -437.107768 (E_RNA)
where:
Base-Base interactions energy: -317.216
where: short stacking energy: -112.882
Base-Backbone interact. energy: 0.759
local terms energy: -120.651311
where:
bonds (distance) C4'-P energy: -25.552
bonds (distance) P-C4' energy: -23.922
flat angles C4'-P-C4' energy: -23.770
flat angles P-C4'-P energy: -15.590
tors. eta vs tors. theta energy: -31.817
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: 10, replica: 5
=====================================
Write number: 86
Temperature: 1.350000
Total energy: -302.085330 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -302.085330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -317.594245 (E_RNA)
where:
Base-Base interactions energy: -207.921
where: short stacking energy: -82.242
Base-Backbone interact. energy: -0.135
local terms energy: -109.975540
where:
bonds (distance) C4'-P energy: -23.522
bonds (distance) P-C4' energy: -22.606
flat angles C4'-P-C4' energy: -24.902
flat angles P-C4'-P energy: -17.992
tors. eta vs tors. theta energy: -20.954
Dist. restrs. and SS energy: 15.509 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.438 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 87
Temperature: 0.900000
Total energy: -557.962959 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.962959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.064283 (E_RNA)
where:
Base-Base interactions energy: -382.785
where: short stacking energy: -152.767
Base-Backbone interact. energy: -0.002
local terms energy: -175.277660
where:
bonds (distance) C4'-P energy: -32.892
bonds (distance) P-C4' energy: -32.922
flat angles C4'-P-C4' energy: -35.011
flat angles P-C4'-P energy: -24.833
tors. eta vs tors. theta energy: -49.620
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: 9
=====================================
Write number: 87
Temperature: 0.950000
Total energy: -542.678635 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.678635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.941694 (E_RNA)
where:
Base-Base interactions energy: -393.744
where: short stacking energy: -159.394
Base-Backbone interact. energy: -0.582
local terms energy: -148.616417
where:
bonds (distance) C4'-P energy: -27.845
bonds (distance) P-C4' energy: -26.027
flat angles C4'-P-C4' energy: -28.954
flat angles P-C4'-P energy: -23.060
tors. eta vs tors. theta energy: -42.731
Dist. restrs. and SS energy: 0.263 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 87
Temperature: 1.000000
Total energy: -542.997882 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.997882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.252936 (E_RNA)
where:
Base-Base interactions energy: -386.888
where: short stacking energy: -155.091
Base-Backbone interact. energy: -0.415
local terms energy: -155.950281
where:
bonds (distance) C4'-P energy: -24.853
bonds (distance) P-C4' energy: -23.421
flat angles C4'-P-C4' energy: -33.227
flat angles P-C4'-P energy: -26.283
tors. eta vs tors. theta energy: -48.167
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: 6
=====================================
Write number: 87
Temperature: 1.050000
Total energy: -513.382107 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.382107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.477620 (E_RNA)
where:
Base-Base interactions energy: -373.273
where: short stacking energy: -142.407
Base-Backbone interact. energy: -0.082
local terms energy: -140.321479
where:
bonds (distance) C4'-P energy: -17.964
bonds (distance) P-C4' energy: -27.036
flat angles C4'-P-C4' energy: -30.088
flat angles P-C4'-P energy: -24.034
tors. eta vs tors. theta energy: -41.200
Dist. restrs. and SS energy: 0.096 (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: 2
=====================================
Write number: 87
Temperature: 1.100000
Total energy: -530.516677 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.516677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.830299 (E_RNA)
where:
Base-Base interactions energy: -375.957
where: short stacking energy: -140.909
Base-Backbone interact. energy: -0.036
local terms energy: -154.837238
where:
bonds (distance) C4'-P energy: -25.417
bonds (distance) P-C4' energy: -32.980
flat angles C4'-P-C4' energy: -29.214
flat angles P-C4'-P energy: -25.301
tors. eta vs tors. theta energy: -41.926
Dist. restrs. and SS energy: 0.314 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 87
Temperature: 1.150000
Total energy: -464.898439 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -464.898439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -468.297294 (E_RNA)
where:
Base-Base interactions energy: -341.608
where: short stacking energy: -131.434
Base-Backbone interact. energy: 0.014
local terms energy: -126.703422
where:
bonds (distance) C4'-P energy: -22.952
bonds (distance) P-C4' energy: -20.045
flat angles C4'-P-C4' energy: -26.158
flat angles P-C4'-P energy: -21.683
tors. eta vs tors. theta energy: -35.865
Dist. restrs. and SS energy: 3.399 (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: 3
=====================================
Write number: 87
Temperature: 1.200000
Total energy: -437.315783 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -437.315783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -442.301931 (E_RNA)
where:
Base-Base interactions energy: -319.294
where: short stacking energy: -116.713
Base-Backbone interact. energy: 3.494
local terms energy: -126.848448
where:
bonds (distance) C4'-P energy: -23.173
bonds (distance) P-C4' energy: -27.758
flat angles C4'-P-C4' energy: -22.945
flat angles P-C4'-P energy: -19.372
tors. eta vs tors. theta energy: -33.600
Dist. restrs. and SS energy: 4.986 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.347 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 87
Temperature: 1.250000
Total energy: -444.161863 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -444.161863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -448.573771 (E_RNA)
where:
Base-Base interactions energy: -327.767
where: short stacking energy: -122.296
Base-Backbone interact. energy: 3.463
local terms energy: -124.269792
where:
bonds (distance) C4'-P energy: -20.660
bonds (distance) P-C4' energy: -24.061
flat angles C4'-P-C4' energy: -28.352
flat angles P-C4'-P energy: -18.062
tors. eta vs tors. theta energy: -33.135
Dist. restrs. and SS energy: 4.412 (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: 87
Temperature: 1.300000
Total energy: -422.287352 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -422.287352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -424.188620 (E_RNA)
where:
Base-Base interactions energy: -309.105
where: short stacking energy: -113.323
Base-Backbone interact. energy: 3.683
local terms energy: -118.766173
where:
bonds (distance) C4'-P energy: -24.004
bonds (distance) P-C4' energy: -25.926
flat angles C4'-P-C4' energy: -24.983
flat angles P-C4'-P energy: -12.294
tors. eta vs tors. theta energy: -31.559
Dist. restrs. and SS energy: 1.901 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 87
Temperature: 1.350000
Total energy: -300.112293 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -300.112293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -310.585191 (E_RNA)
where:
Base-Base interactions energy: -211.333
where: short stacking energy: -80.342
Base-Backbone interact. energy: -0.128
local terms energy: -99.124326
where:
bonds (distance) C4'-P energy: -15.182
bonds (distance) P-C4' energy: -19.148
flat angles C4'-P-C4' energy: -28.724
flat angles P-C4'-P energy: -17.520
tors. eta vs tors. theta energy: -18.551
Dist. restrs. and SS energy: 10.473 (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: 9
=====================================
Write number: 88
Temperature: 0.900000
Total energy: -553.990390 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.990390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.373658 (E_RNA)
where:
Base-Base interactions energy: -392.330
where: short stacking energy: -149.341
Base-Backbone interact. energy: 0.092
local terms energy: -162.135516
where:
bonds (distance) C4'-P energy: -30.071
bonds (distance) P-C4' energy: -32.711
flat angles C4'-P-C4' energy: -31.274
flat angles P-C4'-P energy: -22.709
tors. eta vs tors. theta energy: -45.370
Dist. restrs. and SS energy: 0.383 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 88
Temperature: 0.950000
Total energy: -560.617888 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.617888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.823862 (E_RNA)
where:
Base-Base interactions energy: -399.475
where: short stacking energy: -155.481
Base-Backbone interact. energy: -0.022
local terms energy: -161.326921
where:
bonds (distance) C4'-P energy: -29.402
bonds (distance) P-C4' energy: -29.597
flat angles C4'-P-C4' energy: -32.736
flat angles P-C4'-P energy: -23.793
tors. eta vs tors. theta energy: -45.800
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: 1
=====================================
Write number: 88
Temperature: 1.000000
Total energy: -538.877031 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.877031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.161789 (E_RNA)
where:
Base-Base interactions energy: -390.228
where: short stacking energy: -157.230
Base-Backbone interact. energy: -0.015
local terms energy: -152.283594
where:
bonds (distance) C4'-P energy: -27.116
bonds (distance) P-C4' energy: -25.601
flat angles C4'-P-C4' energy: -31.476
flat angles P-C4'-P energy: -21.657
tors. eta vs tors. theta energy: -46.433
Dist. restrs. and SS energy: 0.285 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.365 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 88
Temperature: 1.050000
Total energy: -526.429229 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.429229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.682767 (E_RNA)
where:
Base-Base interactions energy: -378.305
where: short stacking energy: -150.356
Base-Backbone interact. energy: -0.131
local terms energy: -148.246257
where:
bonds (distance) C4'-P energy: -30.882
bonds (distance) P-C4' energy: -27.144
flat angles C4'-P-C4' energy: -27.298
flat angles P-C4'-P energy: -22.464
tors. eta vs tors. theta energy: -40.459
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: 2
=====================================
Write number: 88
Temperature: 1.100000
Total energy: -533.769725 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.769725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.923313 (E_RNA)
where:
Base-Base interactions energy: -381.272
where: short stacking energy: -147.879
Base-Backbone interact. energy: -0.293
local terms energy: -152.358598
where:
bonds (distance) C4'-P energy: -29.306
bonds (distance) P-C4' energy: -24.427
flat angles C4'-P-C4' energy: -27.524
flat angles P-C4'-P energy: -24.676
tors. eta vs tors. theta energy: -46.426
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: 88
Temperature: 1.150000
Total energy: -457.832988 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -457.832988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -460.563500 (E_RNA)
where:
Base-Base interactions energy: -324.361
where: short stacking energy: -118.768
Base-Backbone interact. energy: 1.008
local terms energy: -137.210364
where:
bonds (distance) C4'-P energy: -26.090
bonds (distance) P-C4' energy: -26.938
flat angles C4'-P-C4' energy: -29.665
flat angles P-C4'-P energy: -19.559
tors. eta vs tors. theta energy: -34.959
Dist. restrs. and SS energy: 2.731 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 88
Temperature: 1.200000
Total energy: -450.511493 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -450.511493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -453.307039 (E_RNA)
where:
Base-Base interactions energy: -329.918
where: short stacking energy: -120.649
Base-Backbone interact. energy: 0.235
local terms energy: -123.624187
where:
bonds (distance) C4'-P energy: -24.070
bonds (distance) P-C4' energy: -19.582
flat angles C4'-P-C4' energy: -22.450
flat angles P-C4'-P energy: -25.163
tors. eta vs tors. theta energy: -32.360
Dist. restrs. and SS energy: 2.796 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 88
Temperature: 1.250000
Total energy: -434.282766 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -434.282766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -435.777044 (E_RNA)
where:
Base-Base interactions energy: -311.077
where: short stacking energy: -117.267
Base-Backbone interact. energy: 0.476
local terms energy: -125.176419
where:
bonds (distance) C4'-P energy: -25.752
bonds (distance) P-C4' energy: -25.100
flat angles C4'-P-C4' energy: -25.888
flat angles P-C4'-P energy: -12.222
tors. eta vs tors. theta energy: -36.213
Dist. restrs. and SS energy: 1.494 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 88
Temperature: 1.300000
Total energy: -437.628294 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -437.628294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -439.458039 (E_RNA)
where:
Base-Base interactions energy: -321.711
where: short stacking energy: -120.640
Base-Backbone interact. energy: -0.054
local terms energy: -117.693298
where:
bonds (distance) C4'-P energy: -14.564
bonds (distance) P-C4' energy: -21.200
flat angles C4'-P-C4' energy: -26.627
flat angles P-C4'-P energy: -20.462
tors. eta vs tors. theta energy: -34.841
Dist. restrs. and SS energy: 1.830 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 88
Temperature: 1.350000
Total energy: -259.677349 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -259.677349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -270.556025 (E_RNA)
where:
Base-Base interactions energy: -173.833
where: short stacking energy: -63.378
Base-Backbone interact. energy: 1.501
local terms energy: -98.224889
where:
bonds (distance) C4'-P energy: -15.603
bonds (distance) P-C4' energy: -24.873
flat angles C4'-P-C4' energy: -25.647
flat angles P-C4'-P energy: -18.719
tors. eta vs tors. theta energy: -13.384
Dist. restrs. and SS energy: 10.879 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 89
Temperature: 0.900000
Total energy: -572.264059 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -572.264059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -572.352220 (E_RNA)
where:
Base-Base interactions energy: -404.134
where: short stacking energy: -161.703
Base-Backbone interact. energy: -0.011
local terms energy: -168.207588
where:
bonds (distance) C4'-P energy: -28.496
bonds (distance) P-C4' energy: -29.187
flat angles C4'-P-C4' energy: -33.476
flat angles P-C4'-P energy: -25.536
tors. eta vs tors. theta energy: -51.512
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: 4
=====================================
Write number: 89
Temperature: 0.950000
Total energy: -551.718121 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.718121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.199921 (E_RNA)
where:
Base-Base interactions energy: -393.605
where: short stacking energy: -155.666
Base-Backbone interact. energy: -0.104
local terms energy: -158.490936
where:
bonds (distance) C4'-P energy: -32.389
bonds (distance) P-C4' energy: -27.849
flat angles C4'-P-C4' energy: -28.133
flat angles P-C4'-P energy: -22.148
tors. eta vs tors. theta energy: -47.972
Dist. restrs. and SS energy: 0.482 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 89
Temperature: 1.000000
Total energy: -543.187810 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.187810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.495402 (E_RNA)
where:
Base-Base interactions energy: -391.308
where: short stacking energy: -157.820
Base-Backbone interact. energy: -0.089
local terms energy: -152.097693
where:
bonds (distance) C4'-P energy: -25.148
bonds (distance) P-C4' energy: -25.256
flat angles C4'-P-C4' energy: -30.137
flat angles P-C4'-P energy: -25.042
tors. eta vs tors. theta energy: -46.515
Dist. restrs. and SS energy: 0.308 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 89
Temperature: 1.050000
Total energy: -537.561080 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.561080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.801472 (E_RNA)
where:
Base-Base interactions energy: -382.949
where: short stacking energy: -152.210
Base-Backbone interact. energy: -0.819
local terms energy: -154.033626
where:
bonds (distance) C4'-P energy: -21.610
bonds (distance) P-C4' energy: -28.894
flat angles C4'-P-C4' energy: -33.949
flat angles P-C4'-P energy: -23.096
tors. eta vs tors. theta energy: -46.485
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: 5, replica: 6
=====================================
Write number: 89
Temperature: 1.100000
Total energy: -513.018826 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.018826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.191186 (E_RNA)
where:
Base-Base interactions energy: -379.576
where: short stacking energy: -141.985
Base-Backbone interact. energy: 1.780
local terms energy: -137.647656
where:
bonds (distance) C4'-P energy: -23.040
bonds (distance) P-C4' energy: -25.376
flat angles C4'-P-C4' energy: -26.074
flat angles P-C4'-P energy: -21.493
tors. eta vs tors. theta energy: -41.665
Dist. restrs. and SS energy: 0.172 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.253 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 89
Temperature: 1.150000
Total energy: -475.511367 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -475.511367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -478.804245 (E_RNA)
where:
Base-Base interactions energy: -345.714
where: short stacking energy: -133.276
Base-Backbone interact. energy: -0.320
local terms energy: -132.770007
where:
bonds (distance) C4'-P energy: -24.129
bonds (distance) P-C4' energy: -22.772
flat angles C4'-P-C4' energy: -30.046
flat angles P-C4'-P energy: -19.054
tors. eta vs tors. theta energy: -36.769
Dist. restrs. and SS energy: 3.293 (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: 89
Temperature: 1.200000
Total energy: -465.721995 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -465.721995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -467.496811 (E_RNA)
where:
Base-Base interactions energy: -340.320
where: short stacking energy: -124.917
Base-Backbone interact. energy: -0.877
local terms energy: -126.299034
where:
bonds (distance) C4'-P energy: -21.175
bonds (distance) P-C4' energy: -20.102
flat angles C4'-P-C4' energy: -26.370
flat angles P-C4'-P energy: -22.530
tors. eta vs tors. theta energy: -36.121
Dist. restrs. and SS energy: 1.775 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 89
Temperature: 1.250000
Total energy: -463.640021 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -463.640021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -465.415777 (E_RNA)
where:
Base-Base interactions energy: -335.454
where: short stacking energy: -122.496
Base-Backbone interact. energy: -0.224
local terms energy: -129.737193
where:
bonds (distance) C4'-P energy: -28.990
bonds (distance) P-C4' energy: -21.522
flat angles C4'-P-C4' energy: -30.505
flat angles P-C4'-P energy: -15.381
tors. eta vs tors. theta energy: -33.340
Dist. restrs. and SS energy: 1.776 (S_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: 89
Temperature: 1.300000
Total energy: -458.542175 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -458.542175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -459.186846 (E_RNA)
where:
Base-Base interactions energy: -339.648
where: short stacking energy: -124.956
Base-Backbone interact. energy: 0.506
local terms energy: -120.977055
where:
bonds (distance) C4'-P energy: -24.936
bonds (distance) P-C4' energy: -24.878
flat angles C4'-P-C4' energy: -25.522
flat angles P-C4'-P energy: -12.654
tors. eta vs tors. theta energy: -32.987
Dist. restrs. and SS energy: 0.645 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.932 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 89
Temperature: 1.350000
Total energy: -277.886580 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -277.886580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -289.639435 (E_RNA)
where:
Base-Base interactions energy: -188.999
where: short stacking energy: -68.862
Base-Backbone interact. energy: -0.310
local terms energy: -100.330595
where:
bonds (distance) C4'-P energy: -19.682
bonds (distance) P-C4' energy: -22.805
flat angles C4'-P-C4' energy: -26.030
flat angles P-C4'-P energy: -12.121
tors. eta vs tors. theta energy: -19.692
Dist. restrs. and SS energy: 11.753 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 90
Temperature: 0.900000
Total energy: -560.632387 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.632387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.015982 (E_RNA)
where:
Base-Base interactions energy: -398.486
where: short stacking energy: -163.821
Base-Backbone interact. energy: -0.298
local terms energy: -162.231932
where:
bonds (distance) C4'-P energy: -28.995
bonds (distance) P-C4' energy: -30.288
flat angles C4'-P-C4' energy: -30.009
flat angles P-C4'-P energy: -23.598
tors. eta vs tors. theta energy: -49.342
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: 2, replica: 4
=====================================
Write number: 90
Temperature: 0.950000
Total energy: -557.966864 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.966864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.049444 (E_RNA)
where:
Base-Base interactions energy: -397.991
where: short stacking energy: -158.935
Base-Backbone interact. energy: -0.002
local terms energy: -160.056227
where:
bonds (distance) C4'-P energy: -25.787
bonds (distance) P-C4' energy: -30.498
flat angles C4'-P-C4' energy: -32.669
flat angles P-C4'-P energy: -23.984
tors. eta vs tors. theta energy: -47.118
Dist. restrs. and SS energy: 0.083 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 90
Temperature: 1.000000
Total energy: -539.579702 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.579702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.897483 (E_RNA)
where:
Base-Base interactions energy: -378.127
where: short stacking energy: -140.789
Base-Backbone interact. energy: -0.008
local terms energy: -161.762775
where:
bonds (distance) C4'-P energy: -24.549
bonds (distance) P-C4' energy: -31.647
flat angles C4'-P-C4' energy: -34.705
flat angles P-C4'-P energy: -25.246
tors. eta vs tors. theta energy: -45.616
Dist. restrs. and SS energy: 0.318 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 90
Temperature: 1.050000
Total energy: -532.619765 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.619765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.118441 (E_RNA)
where:
Base-Base interactions energy: -385.704
where: short stacking energy: -157.764
Base-Backbone interact. energy: -0.997
local terms energy: -146.416768
where:
bonds (distance) C4'-P energy: -20.960
bonds (distance) P-C4' energy: -29.175
flat angles C4'-P-C4' energy: -29.385
flat angles P-C4'-P energy: -21.116
tors. eta vs tors. theta energy: -45.781
Dist. restrs. and SS energy: 0.499 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 90
Temperature: 1.100000
Total energy: -518.922363 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.922363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.111115 (E_RNA)
where:
Base-Base interactions energy: -369.851
where: short stacking energy: -138.911
Base-Backbone interact. energy: -0.000
local terms energy: -149.381596
where:
bonds (distance) C4'-P energy: -25.849
bonds (distance) P-C4' energy: -22.219
flat angles C4'-P-C4' energy: -33.845
flat angles P-C4'-P energy: -23.852
tors. eta vs tors. theta energy: -43.617
Dist. restrs. and SS energy: 0.189 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.122 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 90
Temperature: 1.150000
Total energy: -490.625210 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -490.625210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -491.844897 (E_RNA)
where:
Base-Base interactions energy: -355.844
where: short stacking energy: -133.169
Base-Backbone interact. energy: 0.192
local terms energy: -136.192755
where:
bonds (distance) C4'-P energy: -26.313
bonds (distance) P-C4' energy: -23.445
flat angles C4'-P-C4' energy: -29.176
flat angles P-C4'-P energy: -21.773
tors. eta vs tors. theta energy: -35.485
Dist. restrs. and SS energy: 1.220 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 90
Temperature: 1.200000
Total energy: -487.703426 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -487.703426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -491.036338 (E_RNA)
where:
Base-Base interactions energy: -354.790
where: short stacking energy: -127.859
Base-Backbone interact. energy: -0.639
local terms energy: -135.606927
where:
bonds (distance) C4'-P energy: -26.343
bonds (distance) P-C4' energy: -22.632
flat angles C4'-P-C4' energy: -30.141
flat angles P-C4'-P energy: -19.592
tors. eta vs tors. theta energy: -36.899
Dist. restrs. and SS energy: 3.333 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 90
Temperature: 1.250000
Total energy: -459.056159 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -459.056159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -460.752702 (E_RNA)
where:
Base-Base interactions energy: -325.501
where: short stacking energy: -122.804
Base-Backbone interact. energy: 0.094
local terms energy: -135.345108
where:
bonds (distance) C4'-P energy: -22.750
bonds (distance) P-C4' energy: -22.856
flat angles C4'-P-C4' energy: -33.257
flat angles P-C4'-P energy: -19.398
tors. eta vs tors. theta energy: -37.085
Dist. restrs. and SS energy: 1.697 (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: 3
=====================================
Write number: 90
Temperature: 1.300000
Total energy: -444.778521 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -444.778521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -445.619425 (E_RNA)
where:
Base-Base interactions energy: -331.190
where: short stacking energy: -125.884
Base-Backbone interact. energy: 1.049
local terms energy: -115.832771
where:
bonds (distance) C4'-P energy: -18.473
bonds (distance) P-C4' energy: -24.342
flat angles C4'-P-C4' energy: -31.407
flat angles P-C4'-P energy: -11.344
tors. eta vs tors. theta energy: -30.267
Dist. restrs. and SS energy: 0.841 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.355 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 90
Temperature: 1.350000
Total energy: -263.107755 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -263.107755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -281.916322 (E_RNA)
where:
Base-Base interactions energy: -180.467
where: short stacking energy: -54.195
Base-Backbone interact. energy: -0.765
local terms energy: -100.684056
where:
bonds (distance) C4'-P energy: -23.359
bonds (distance) P-C4' energy: -20.143
flat angles C4'-P-C4' energy: -26.128
flat angles P-C4'-P energy: -13.442
tors. eta vs tors. theta energy: -17.611
Dist. restrs. and SS energy: 18.809 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 91
Temperature: 0.900000
Total energy: -556.028738 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.028738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.163953 (E_RNA)
where:
Base-Base interactions energy: -406.860
where: short stacking energy: -160.496
Base-Backbone interact. energy: -0.015
local terms energy: -151.315144
where:
bonds (distance) C4'-P energy: -16.982
bonds (distance) P-C4' energy: -27.080
flat angles C4'-P-C4' energy: -33.718
flat angles P-C4'-P energy: -23.107
tors. eta vs tors. theta energy: -50.428
Dist. restrs. and SS energy: 0.135 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.027 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 91
Temperature: 0.950000
Total energy: -544.689126 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.689126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.140088 (E_RNA)
where:
Base-Base interactions energy: -391.092
where: short stacking energy: -159.863
Base-Backbone interact. energy: -0.020
local terms energy: -154.028499
where:
bonds (distance) C4'-P energy: -25.280
bonds (distance) P-C4' energy: -27.837
flat angles C4'-P-C4' energy: -30.989
flat angles P-C4'-P energy: -24.801
tors. eta vs tors. theta energy: -45.121
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: 3, replica: 4
=====================================
Write number: 91
Temperature: 1.000000
Total energy: -559.008328 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.008328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.729033 (E_RNA)
where:
Base-Base interactions energy: -396.655
where: short stacking energy: -160.302
Base-Backbone interact. energy: -0.189
local terms energy: -162.885185
where:
bonds (distance) C4'-P energy: -27.777
bonds (distance) P-C4' energy: -24.007
flat angles C4'-P-C4' energy: -34.282
flat angles P-C4'-P energy: -25.782
tors. eta vs tors. theta energy: -51.037
Dist. restrs. and SS energy: 0.721 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 91
Temperature: 1.050000
Total energy: -513.706647 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.706647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.134776 (E_RNA)
where:
Base-Base interactions energy: -362.459
where: short stacking energy: -131.967
Base-Backbone interact. energy: 0.145
local terms energy: -152.701111
where:
bonds (distance) C4'-P energy: -27.324
bonds (distance) P-C4' energy: -27.997
flat angles C4'-P-C4' energy: -31.678
flat angles P-C4'-P energy: -21.930
tors. eta vs tors. theta energy: -43.772
Dist. restrs. and SS energy: 0.428 (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: 1
=====================================
Write number: 91
Temperature: 1.100000
Total energy: -521.214141 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.214141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.680387 (E_RNA)
where:
Base-Base interactions energy: -375.176
where: short stacking energy: -145.991
Base-Backbone interact. energy: -0.583
local terms energy: -145.921799
where:
bonds (distance) C4'-P energy: -23.519
bonds (distance) P-C4' energy: -28.546
flat angles C4'-P-C4' energy: -30.462
flat angles P-C4'-P energy: -19.598
tors. eta vs tors. theta energy: -43.797
Dist. restrs. and SS energy: 0.466 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 91
Temperature: 1.150000
Total energy: -476.439829 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -476.439829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -477.792925 (E_RNA)
where:
Base-Base interactions energy: -350.538
where: short stacking energy: -129.703
Base-Backbone interact. energy: 0.571
local terms energy: -127.826119
where:
bonds (distance) C4'-P energy: -22.951
bonds (distance) P-C4' energy: -26.174
flat angles C4'-P-C4' energy: -24.329
flat angles P-C4'-P energy: -21.627
tors. eta vs tors. theta energy: -32.745
Dist. restrs. and SS energy: 1.353 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 91
Temperature: 1.200000
Total energy: -481.248381 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -481.248381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -482.019773 (E_RNA)
where:
Base-Base interactions energy: -345.201
where: short stacking energy: -130.604
Base-Backbone interact. energy: 5.635
local terms energy: -142.453231
where:
bonds (distance) C4'-P energy: -25.032
bonds (distance) P-C4' energy: -29.605
flat angles C4'-P-C4' energy: -28.676
flat angles P-C4'-P energy: -21.292
tors. eta vs tors. theta energy: -37.848
Dist. restrs. and SS energy: 0.771 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 91
Temperature: 1.250000
Total energy: -455.717535 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -455.717535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -456.903535 (E_RNA)
where:
Base-Base interactions energy: -347.515
where: short stacking energy: -135.197
Base-Backbone interact. energy: 2.092
local terms energy: -111.561131
where:
bonds (distance) C4'-P energy: -22.757
bonds (distance) P-C4' energy: -15.660
flat angles C4'-P-C4' energy: -23.718
flat angles P-C4'-P energy: -12.736
tors. eta vs tors. theta energy: -36.690
Dist. restrs. and SS energy: 1.186 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.081 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 91
Temperature: 1.300000
Total energy: -427.402215 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -427.402215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -431.706560 (E_RNA)
where:
Base-Base interactions energy: -312.360
where: short stacking energy: -116.809
Base-Backbone interact. energy: 1.401
local terms energy: -120.747246
where:
bonds (distance) C4'-P energy: -18.335
bonds (distance) P-C4' energy: -28.995
flat angles C4'-P-C4' energy: -23.796
flat angles P-C4'-P energy: -17.427
tors. eta vs tors. theta energy: -32.194
Dist. restrs. and SS energy: 4.304 (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: 91
Temperature: 1.350000
Total energy: -295.845905 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -295.845905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -306.871921 (E_RNA)
where:
Base-Base interactions energy: -215.061
where: short stacking energy: -80.944
Base-Backbone interact. energy: 0.461
local terms energy: -92.272255
where:
bonds (distance) C4'-P energy: -15.781
bonds (distance) P-C4' energy: -25.815
flat angles C4'-P-C4' energy: -20.508
flat angles P-C4'-P energy: -10.058
tors. eta vs tors. theta energy: -20.109
Dist. restrs. and SS energy: 11.026 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 92
Temperature: 0.900000
Total energy: -549.805800 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.805800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.222554 (E_RNA)
where:
Base-Base interactions energy: -382.479
where: short stacking energy: -149.960
Base-Backbone interact. energy: -0.329
local terms energy: -167.414358
where:
bonds (distance) C4'-P energy: -34.602
bonds (distance) P-C4' energy: -29.627
flat angles C4'-P-C4' energy: -30.921
flat angles P-C4'-P energy: -24.543
tors. eta vs tors. theta energy: -47.721
Dist. restrs. and SS energy: 0.417 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 92
Temperature: 0.950000
Total energy: -559.358804 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.358804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.512557 (E_RNA)
where:
Base-Base interactions energy: -390.439
where: short stacking energy: -153.010
Base-Backbone interact. energy: -0.002
local terms energy: -169.071655
where:
bonds (distance) C4'-P energy: -30.012
bonds (distance) P-C4' energy: -28.451
flat angles C4'-P-C4' energy: -34.112
flat angles P-C4'-P energy: -26.907
tors. eta vs tors. theta energy: -49.590
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: 92
Temperature: 1.000000
Total energy: -525.412078 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.412078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.636234 (E_RNA)
where:
Base-Base interactions energy: -378.624
where: short stacking energy: -144.889
Base-Backbone interact. energy: 0.279
local terms energy: -147.291299
where:
bonds (distance) C4'-P energy: -25.416
bonds (distance) P-C4' energy: -24.278
flat angles C4'-P-C4' energy: -29.519
flat angles P-C4'-P energy: -23.947
tors. eta vs tors. theta energy: -44.131
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: 4
=====================================
Write number: 92
Temperature: 1.050000
Total energy: -537.790447 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.790447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.364220 (E_RNA)
where:
Base-Base interactions energy: -382.705
where: short stacking energy: -151.595
Base-Backbone interact. energy: -0.005
local terms energy: -155.654644
where:
bonds (distance) C4'-P energy: -20.081
bonds (distance) P-C4' energy: -32.372
flat angles C4'-P-C4' energy: -33.628
flat angles P-C4'-P energy: -23.166
tors. eta vs tors. theta energy: -46.408
Dist. restrs. and SS energy: 0.574 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 92
Temperature: 1.100000
Total energy: -493.808318 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -493.808318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -494.614153 (E_RNA)
where:
Base-Base interactions energy: -348.312
where: short stacking energy: -128.433
Base-Backbone interact. energy: -0.058
local terms energy: -146.245103
where:
bonds (distance) C4'-P energy: -27.194
bonds (distance) P-C4' energy: -27.623
flat angles C4'-P-C4' energy: -30.745
flat angles P-C4'-P energy: -25.458
tors. eta vs tors. theta energy: -35.226
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: 1
=====================================
Write number: 92
Temperature: 1.150000
Total energy: -502.905514 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.905514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.239762 (E_RNA)
where:
Base-Base interactions energy: -367.477
where: short stacking energy: -145.978
Base-Backbone interact. energy: -0.094
local terms energy: -135.989815
where:
bonds (distance) C4'-P energy: -33.221
bonds (distance) P-C4' energy: -20.175
flat angles C4'-P-C4' energy: -20.310
flat angles P-C4'-P energy: -21.141
tors. eta vs tors. theta energy: -41.143
Dist. restrs. and SS energy: 0.334 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.321 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 92
Temperature: 1.200000
Total energy: -482.955544 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -482.955544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -483.876375 (E_RNA)
where:
Base-Base interactions energy: -360.306
where: short stacking energy: -138.345
Base-Backbone interact. energy: 2.831
local terms energy: -126.401551
where:
bonds (distance) C4'-P energy: -19.103
bonds (distance) P-C4' energy: -21.043
flat angles C4'-P-C4' energy: -26.693
flat angles P-C4'-P energy: -20.131
tors. eta vs tors. theta energy: -39.432
Dist. restrs. and SS energy: 0.921 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 92
Temperature: 1.250000
Total energy: -446.227388 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -446.227388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -449.486653 (E_RNA)
where:
Base-Base interactions energy: -315.440
where: short stacking energy: -114.942
Base-Backbone interact. energy: -0.177
local terms energy: -133.939628
where:
bonds (distance) C4'-P energy: -22.131
bonds (distance) P-C4' energy: -28.323
flat angles C4'-P-C4' energy: -28.651
flat angles P-C4'-P energy: -18.784
tors. eta vs tors. theta energy: -36.050
Dist. restrs. and SS energy: 3.259 (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: 8
=====================================
Write number: 92
Temperature: 1.300000
Total energy: -435.701873 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -435.701873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -436.824452 (E_RNA)
where:
Base-Base interactions energy: -328.371
where: short stacking energy: -122.374
Base-Backbone interact. energy: -0.333
local terms energy: -108.120268
where:
bonds (distance) C4'-P energy: -17.615
bonds (distance) P-C4' energy: -25.551
flat angles C4'-P-C4' energy: -19.064
flat angles P-C4'-P energy: -13.062
tors. eta vs tors. theta energy: -32.828
Dist. restrs. and SS energy: 1.123 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 92
Temperature: 1.350000
Total energy: -346.504487 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -346.504487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -352.299336 (E_RNA)
where:
Base-Base interactions energy: -243.691
where: short stacking energy: -89.671
Base-Backbone interact. energy: -0.660
local terms energy: -107.948172
where:
bonds (distance) C4'-P energy: -22.170
bonds (distance) P-C4' energy: -23.772
flat angles C4'-P-C4' energy: -21.248
flat angles P-C4'-P energy: -13.102
tors. eta vs tors. theta energy: -27.657
Dist. restrs. and SS energy: 5.795 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 93
Temperature: 0.900000
Total energy: -548.702819 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.702819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.244570 (E_RNA)
where:
Base-Base interactions energy: -392.673
where: short stacking energy: -155.531
Base-Backbone interact. energy: -0.007
local terms energy: -156.564554
where:
bonds (distance) C4'-P energy: -29.049
bonds (distance) P-C4' energy: -30.011
flat angles C4'-P-C4' energy: -29.537
flat angles P-C4'-P energy: -23.091
tors. eta vs tors. theta energy: -44.876
Dist. restrs. and SS energy: 0.542 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 93
Temperature: 0.950000
Total energy: -558.230876 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.230876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.430399 (E_RNA)
where:
Base-Base interactions energy: -397.194
where: short stacking energy: -160.410
Base-Backbone interact. energy: -0.003
local terms energy: -161.233146
where:
bonds (distance) C4'-P energy: -23.908
bonds (distance) P-C4' energy: -26.494
flat angles C4'-P-C4' energy: -34.344
flat angles P-C4'-P energy: -26.166
tors. eta vs tors. theta energy: -50.321
Dist. restrs. and SS energy: 0.200 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 93
Temperature: 1.000000
Total energy: -541.917374 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.917374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.110846 (E_RNA)
where:
Base-Base interactions energy: -395.635
where: short stacking energy: -147.996
Base-Backbone interact. energy: -0.122
local terms energy: -146.354567
where:
bonds (distance) C4'-P energy: -24.165
bonds (distance) P-C4' energy: -26.831
flat angles C4'-P-C4' energy: -25.383
flat angles P-C4'-P energy: -24.010
tors. eta vs tors. theta energy: -45.966
Dist. restrs. and SS energy: 0.193 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 93
Temperature: 1.050000
Total energy: -544.944826 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.944826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.745619 (E_RNA)
where:
Base-Base interactions energy: -391.854
where: short stacking energy: -154.469
Base-Backbone interact. energy: -0.005
local terms energy: -153.886823
where:
bonds (distance) C4'-P energy: -28.198
bonds (distance) P-C4' energy: -30.864
flat angles C4'-P-C4' energy: -28.662
flat angles P-C4'-P energy: -20.822
tors. eta vs tors. theta energy: -45.341
Dist. restrs. and SS energy: 0.801 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 93
Temperature: 1.100000
Total energy: -485.626654 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -485.626654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -486.059824 (E_RNA)
where:
Base-Base interactions energy: -346.429
where: short stacking energy: -128.239
Base-Backbone interact. energy: 0.300
local terms energy: -139.930494
where:
bonds (distance) C4'-P energy: -26.533
bonds (distance) P-C4' energy: -25.938
flat angles C4'-P-C4' energy: -29.954
flat angles P-C4'-P energy: -22.049
tors. eta vs tors. theta energy: -35.457
Dist. restrs. and SS energy: 0.433 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 93
Temperature: 1.150000
Total energy: -511.608105 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.608105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.676915 (E_RNA)
where:
Base-Base interactions energy: -376.501
where: short stacking energy: -144.378
Base-Backbone interact. energy: -0.004
local terms energy: -135.171210
where:
bonds (distance) C4'-P energy: -21.342
bonds (distance) P-C4' energy: -20.692
flat angles C4'-P-C4' energy: -26.970
flat angles P-C4'-P energy: -21.859
tors. eta vs tors. theta energy: -44.308
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: 7, replica: 10
=====================================
Write number: 93
Temperature: 1.200000
Total energy: -474.361826 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -474.361826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -475.860525 (E_RNA)
where:
Base-Base interactions energy: -338.160
where: short stacking energy: -128.046
Base-Backbone interact. energy: 0.057
local terms energy: -138.107041
where:
bonds (distance) C4'-P energy: -25.648
bonds (distance) P-C4' energy: -26.320
flat angles C4'-P-C4' energy: -29.135
flat angles P-C4'-P energy: -23.334
tors. eta vs tors. theta energy: -33.670
Dist. restrs. and SS energy: 1.499 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.350 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 93
Temperature: 1.250000
Total energy: -461.903071 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -461.903071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -462.358563 (E_RNA)
where:
Base-Base interactions energy: -333.561
where: short stacking energy: -121.686
Base-Backbone interact. energy: 0.247
local terms energy: -129.044810
where:
bonds (distance) C4'-P energy: -25.453
bonds (distance) P-C4' energy: -23.638
flat angles C4'-P-C4' energy: -28.597
flat angles P-C4'-P energy: -18.523
tors. eta vs tors. theta energy: -32.834
Dist. restrs. and SS energy: 0.455 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 93
Temperature: 1.300000
Total energy: -425.113684 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -425.113684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -427.748099 (E_RNA)
where:
Base-Base interactions energy: -312.324
where: short stacking energy: -115.607
Base-Backbone interact. energy: -0.207
local terms energy: -122.110094
where:
bonds (distance) C4'-P energy: -25.328
bonds (distance) P-C4' energy: -19.085
flat angles C4'-P-C4' energy: -26.590
flat angles P-C4'-P energy: -20.566
tors. eta vs tors. theta energy: -30.542
Dist. restrs. and SS energy: 2.634 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 6.893 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 93
Temperature: 1.350000
Total energy: -375.317102 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -375.317102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -378.144374 (E_RNA)
where:
Base-Base interactions energy: -271.610
where: short stacking energy: -93.964
Base-Backbone interact. energy: 0.279
local terms energy: -106.813198
where:
bonds (distance) C4'-P energy: -21.891
bonds (distance) P-C4' energy: -22.446
flat angles C4'-P-C4' energy: -31.572
flat angles P-C4'-P energy: -10.811
tors. eta vs tors. theta energy: -20.094
Dist. restrs. and SS energy: 2.827 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 94
Temperature: 0.900000
Total energy: -567.617762 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -567.617762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -567.636040 (E_RNA)
where:
Base-Base interactions energy: -404.509
where: short stacking energy: -158.639
Base-Backbone interact. energy: -0.023
local terms energy: -163.748778
where:
bonds (distance) C4'-P energy: -27.943
bonds (distance) P-C4' energy: -29.596
flat angles C4'-P-C4' energy: -33.593
flat angles P-C4'-P energy: -23.273
tors. eta vs tors. theta energy: -49.343
Dist. restrs. and SS energy: 0.018 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.644 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 94
Temperature: 0.950000
Total energy: -554.651222 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.651222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.025342 (E_RNA)
where:
Base-Base interactions energy: -395.714
where: short stacking energy: -156.470
Base-Backbone interact. energy: -0.003
local terms energy: -159.308049
where:
bonds (distance) C4'-P energy: -25.755
bonds (distance) P-C4' energy: -24.054
flat angles C4'-P-C4' energy: -33.629
flat angles P-C4'-P energy: -25.771
tors. eta vs tors. theta energy: -50.099
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: 4
=====================================
Write number: 94
Temperature: 1.000000
Total energy: -548.063374 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.063374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.328509 (E_RNA)
where:
Base-Base interactions energy: -391.177
where: short stacking energy: -157.939
Base-Backbone interact. energy: -0.003
local terms energy: -157.148153
where:
bonds (distance) C4'-P energy: -21.625
bonds (distance) P-C4' energy: -28.304
flat angles C4'-P-C4' energy: -35.110
flat angles P-C4'-P energy: -24.446
tors. eta vs tors. theta energy: -47.662
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: 94
Temperature: 1.050000
Total energy: -531.946615 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.946615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.024787 (E_RNA)
where:
Base-Base interactions energy: -381.801
where: short stacking energy: -151.950
Base-Backbone interact. energy: -0.290
local terms energy: -149.997291
where:
bonds (distance) C4'-P energy: -23.834
bonds (distance) P-C4' energy: -26.354
flat angles C4'-P-C4' energy: -26.611
flat angles P-C4'-P energy: -26.509
tors. eta vs tors. theta energy: -46.690
Dist. restrs. and SS energy: 0.078 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.063 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 94
Temperature: 1.100000
Total energy: -521.578102 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.578102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.743772 (E_RNA)
where:
Base-Base interactions energy: -377.716
where: short stacking energy: -150.754
Base-Backbone interact. energy: -0.009
local terms energy: -144.097836
where:
bonds (distance) C4'-P energy: -24.986
bonds (distance) P-C4' energy: -24.668
flat angles C4'-P-C4' energy: -30.680
flat angles P-C4'-P energy: -16.693
tors. eta vs tors. theta energy: -47.070
Dist. restrs. and SS energy: 0.166 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.079 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 94
Temperature: 1.150000
Total energy: -480.982718 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -480.982718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -484.677653 (E_RNA)
where:
Base-Base interactions energy: -353.524
where: short stacking energy: -131.893
Base-Backbone interact. energy: 0.038
local terms energy: -131.191551
where:
bonds (distance) C4'-P energy: -21.271
bonds (distance) P-C4' energy: -23.659
flat angles C4'-P-C4' energy: -30.352
flat angles P-C4'-P energy: -20.220
tors. eta vs tors. theta energy: -35.690
Dist. restrs. and SS energy: 3.695 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 94
Temperature: 1.200000
Total energy: -470.524687 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -470.524687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -474.784032 (E_RNA)
where:
Base-Base interactions energy: -338.336
where: short stacking energy: -126.680
Base-Backbone interact. energy: -0.269
local terms energy: -136.178996
where:
bonds (distance) C4'-P energy: -22.981
bonds (distance) P-C4' energy: -26.749
flat angles C4'-P-C4' energy: -28.607
flat angles P-C4'-P energy: -18.587
tors. eta vs tors. theta energy: -39.254
Dist. restrs. and SS energy: 4.259 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 94
Temperature: 1.250000
Total energy: -456.372546 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -456.372546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -459.588964 (E_RNA)
where:
Base-Base interactions energy: -330.494
where: short stacking energy: -115.942
Base-Backbone interact. energy: 1.865
local terms energy: -130.959474
where:
bonds (distance) C4'-P energy: -30.194
bonds (distance) P-C4' energy: -27.076
flat angles C4'-P-C4' energy: -28.538
flat angles P-C4'-P energy: -16.847
tors. eta vs tors. theta energy: -28.305
Dist. restrs. and SS energy: 3.216 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 94
Temperature: 1.300000
Total energy: -426.591331 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -426.591331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -427.983594 (E_RNA)
where:
Base-Base interactions energy: -318.073
where: short stacking energy: -116.902
Base-Backbone interact. energy: 7.210
local terms energy: -117.120738
where:
bonds (distance) C4'-P energy: -21.033
bonds (distance) P-C4' energy: -21.641
flat angles C4'-P-C4' energy: -27.961
flat angles P-C4'-P energy: -18.634
tors. eta vs tors. theta energy: -27.852
Dist. restrs. and SS energy: 1.392 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 94
Temperature: 1.350000
Total energy: -425.089017 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -425.089017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -426.166433 (E_RNA)
where:
Base-Base interactions energy: -315.308
where: short stacking energy: -107.618
Base-Backbone interact. energy: -0.262
local terms energy: -110.595987
where:
bonds (distance) C4'-P energy: -16.547
bonds (distance) P-C4' energy: -22.806
flat angles C4'-P-C4' energy: -23.626
flat angles P-C4'-P energy: -14.397
tors. eta vs tors. theta energy: -33.220
Dist. restrs. and SS energy: 1.077 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 95
Temperature: 0.900000
Total energy: -568.205477 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -568.205477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -568.999312 (E_RNA)
where:
Base-Base interactions energy: -399.544
where: short stacking energy: -161.541
Base-Backbone interact. energy: -0.002
local terms energy: -169.584313
where:
bonds (distance) C4'-P energy: -29.379
bonds (distance) P-C4' energy: -32.806
flat angles C4'-P-C4' energy: -31.562
flat angles P-C4'-P energy: -25.146
tors. eta vs tors. theta energy: -50.691
Dist. restrs. and SS energy: 0.794 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.132 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 95
Temperature: 0.950000
Total energy: -555.381358 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.381358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.577426 (E_RNA)
where:
Base-Base interactions energy: -396.655
where: short stacking energy: -156.379
Base-Backbone interact. energy: -0.242
local terms energy: -158.680133
where:
bonds (distance) C4'-P energy: -21.719
bonds (distance) P-C4' energy: -29.668
flat angles C4'-P-C4' energy: -33.165
flat angles P-C4'-P energy: -25.035
tors. eta vs tors. theta energy: -49.093
Dist. restrs. and SS energy: 0.196 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 95
Temperature: 1.000000
Total energy: -541.798716 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.798716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.258259 (E_RNA)
where:
Base-Base interactions energy: -383.201
where: short stacking energy: -146.948
Base-Backbone interact. energy: -0.003
local terms energy: -159.054837
where:
bonds (distance) C4'-P energy: -26.954
bonds (distance) P-C4' energy: -29.340
flat angles C4'-P-C4' energy: -31.651
flat angles P-C4'-P energy: -24.763
tors. eta vs tors. theta energy: -46.346
Dist. restrs. and SS energy: 0.460 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 95
Temperature: 1.050000
Total energy: -535.920019 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.920019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.085565 (E_RNA)
where:
Base-Base interactions energy: -384.338
where: short stacking energy: -153.558
Base-Backbone interact. energy: -0.638
local terms energy: -151.299447
where:
bonds (distance) C4'-P energy: -26.200
bonds (distance) P-C4' energy: -28.134
flat angles C4'-P-C4' energy: -26.792
flat angles P-C4'-P energy: -23.575
tors. eta vs tors. theta energy: -46.598
Dist. restrs. and SS energy: 0.166 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.190 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 95
Temperature: 1.100000
Total energy: -518.209662 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.209662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.501021 (E_RNA)
where:
Base-Base interactions energy: -375.723
where: short stacking energy: -141.326
Base-Backbone interact. energy: -0.106
local terms energy: -143.705846
where:
bonds (distance) C4'-P energy: -21.821
bonds (distance) P-C4' energy: -29.038
flat angles C4'-P-C4' energy: -27.570
flat angles P-C4'-P energy: -24.721
tors. eta vs tors. theta energy: -40.555
Dist. restrs. and SS energy: 0.291 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.034 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 95
Temperature: 1.150000
Total energy: -481.769477 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -481.769477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -484.048095 (E_RNA)
where:
Base-Base interactions energy: -347.837
where: short stacking energy: -131.581
Base-Backbone interact. energy: 0.536
local terms energy: -136.747271
where:
bonds (distance) C4'-P energy: -27.922
bonds (distance) P-C4' energy: -25.515
flat angles C4'-P-C4' energy: -30.299
flat angles P-C4'-P energy: -17.602
tors. eta vs tors. theta energy: -35.410
Dist. restrs. and SS energy: 2.279 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 95
Temperature: 1.200000
Total energy: -456.634605 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -456.634605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -458.164375 (E_RNA)
where:
Base-Base interactions energy: -329.547
where: short stacking energy: -120.839
Base-Backbone interact. energy: 0.927
local terms energy: -129.543827
where:
bonds (distance) C4'-P energy: -24.164
bonds (distance) P-C4' energy: -26.909
flat angles C4'-P-C4' energy: -21.170
flat angles P-C4'-P energy: -23.475
tors. eta vs tors. theta energy: -33.826
Dist. restrs. and SS energy: 1.530 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 95
Temperature: 1.250000
Total energy: -464.021921 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -464.021921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -467.628003 (E_RNA)
where:
Base-Base interactions energy: -344.747
where: short stacking energy: -130.656
Base-Backbone interact. energy: 0.070
local terms energy: -122.950416
where:
bonds (distance) C4'-P energy: -22.856
bonds (distance) P-C4' energy: -23.000
flat angles C4'-P-C4' energy: -29.673
flat angles P-C4'-P energy: -12.026
tors. eta vs tors. theta energy: -35.395
Dist. restrs. and SS energy: 3.606 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 95
Temperature: 1.300000
Total energy: -426.996325 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -426.996325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -429.472746 (E_RNA)
where:
Base-Base interactions energy: -310.221
where: short stacking energy: -113.797
Base-Backbone interact. energy: 1.158
local terms energy: -120.880513
where:
bonds (distance) C4'-P energy: -22.487
bonds (distance) P-C4' energy: -29.408
flat angles C4'-P-C4' energy: -28.059
flat angles P-C4'-P energy: -9.681
tors. eta vs tors. theta energy: -31.245
Dist. restrs. and SS energy: 2.476 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.471 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 95
Temperature: 1.350000
Total energy: -448.629208 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -448.629208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -449.405372 (E_RNA)
where:
Base-Base interactions energy: -322.940
where: short stacking energy: -123.190
Base-Backbone interact. energy: 0.638
local terms energy: -127.456973
where:
bonds (distance) C4'-P energy: -24.558
bonds (distance) P-C4' energy: -22.633
flat angles C4'-P-C4' energy: -28.528
flat angles P-C4'-P energy: -16.949
tors. eta vs tors. theta energy: -34.788
Dist. restrs. and SS energy: 0.776 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.353 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 96
Temperature: 0.900000
Total energy: -559.235502 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.235502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.254530 (E_RNA)
where:
Base-Base interactions energy: -397.069
where: short stacking energy: -149.886
Base-Backbone interact. energy: -0.001
local terms energy: -162.185361
where:
bonds (distance) C4'-P energy: -31.067
bonds (distance) P-C4' energy: -28.981
flat angles C4'-P-C4' energy: -33.084
flat angles P-C4'-P energy: -21.480
tors. eta vs tors. theta energy: -47.573
Dist. restrs. and SS energy: 0.019 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 96
Temperature: 0.950000
Total energy: -566.056025 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -566.056025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -566.125564 (E_RNA)
where:
Base-Base interactions energy: -396.405
where: short stacking energy: -159.401
Base-Backbone interact. energy: -0.009
local terms energy: -169.711244
where:
bonds (distance) C4'-P energy: -25.575
bonds (distance) P-C4' energy: -32.259
flat angles C4'-P-C4' energy: -34.289
flat angles P-C4'-P energy: -25.154
tors. eta vs tors. theta energy: -52.433
Dist. restrs. and SS energy: 0.070 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 96
Temperature: 1.000000
Total energy: -538.817525 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.817525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.901924 (E_RNA)
where:
Base-Base interactions energy: -385.881
where: short stacking energy: -149.471
Base-Backbone interact. energy: -0.008
local terms energy: -153.013214
where:
bonds (distance) C4'-P energy: -29.578
bonds (distance) P-C4' energy: -21.604
flat angles C4'-P-C4' energy: -32.522
flat angles P-C4'-P energy: -24.537
tors. eta vs tors. theta energy: -44.772
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: 96
Temperature: 1.050000
Total energy: -539.224247 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.224247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.405933 (E_RNA)
where:
Base-Base interactions energy: -379.433
where: short stacking energy: -150.565
Base-Backbone interact. energy: -0.002
local terms energy: -159.970863
where:
bonds (distance) C4'-P energy: -27.762
bonds (distance) P-C4' energy: -30.959
flat angles C4'-P-C4' energy: -28.905
flat angles P-C4'-P energy: -23.902
tors. eta vs tors. theta energy: -48.443
Dist. restrs. and SS energy: 0.182 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 96
Temperature: 1.100000
Total energy: -485.476089 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -485.476089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -486.167681 (E_RNA)
where:
Base-Base interactions energy: -344.197
where: short stacking energy: -128.553
Base-Backbone interact. energy: 0.040
local terms energy: -142.011478
where:
bonds (distance) C4'-P energy: -29.440
bonds (distance) P-C4' energy: -28.069
flat angles C4'-P-C4' energy: -27.907
flat angles P-C4'-P energy: -20.752
tors. eta vs tors. theta energy: -35.844
Dist. restrs. and SS energy: 0.692 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 96
Temperature: 1.150000
Total energy: -509.988320 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.988320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.055978 (E_RNA)
where:
Base-Base interactions energy: -368.301
where: short stacking energy: -141.062
Base-Backbone interact. energy: -0.211
local terms energy: -142.030818
where:
bonds (distance) C4'-P energy: -27.583
bonds (distance) P-C4' energy: -25.604
flat angles C4'-P-C4' energy: -29.137
flat angles P-C4'-P energy: -18.676
tors. eta vs tors. theta energy: -41.030
Dist. restrs. and SS energy: 0.068 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.487 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 96
Temperature: 1.200000
Total energy: -472.094404 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -472.094404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -472.701833 (E_RNA)
where:
Base-Base interactions energy: -339.440
where: short stacking energy: -122.556
Base-Backbone interact. energy: 1.072
local terms energy: -134.333925
where:
bonds (distance) C4'-P energy: -24.291
bonds (distance) P-C4' energy: -30.946
flat angles C4'-P-C4' energy: -24.204
flat angles P-C4'-P energy: -20.674
tors. eta vs tors. theta energy: -34.219
Dist. restrs. and SS energy: 0.607 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 96
Temperature: 1.250000
Total energy: -452.885029 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -452.885029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -453.305698 (E_RNA)
where:
Base-Base interactions energy: -326.492
where: short stacking energy: -114.135
Base-Backbone interact. energy: 0.636
local terms energy: -127.449332
where:
bonds (distance) C4'-P energy: -28.451
bonds (distance) P-C4' energy: -24.725
flat angles C4'-P-C4' energy: -26.126
flat angles P-C4'-P energy: -15.802
tors. eta vs tors. theta energy: -32.346
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: 5
=====================================
Write number: 96
Temperature: 1.300000
Total energy: -440.524901 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -440.524901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -442.440842 (E_RNA)
where:
Base-Base interactions energy: -314.237
where: short stacking energy: -116.911
Base-Backbone interact. energy: 0.298
local terms energy: -128.501742
where:
bonds (distance) C4'-P energy: -19.587
bonds (distance) P-C4' energy: -26.179
flat angles C4'-P-C4' energy: -27.527
flat angles P-C4'-P energy: -23.548
tors. eta vs tors. theta energy: -31.660
Dist. restrs. and SS energy: 1.916 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 96
Temperature: 1.350000
Total energy: -442.657072 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -442.657072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -443.980440 (E_RNA)
where:
Base-Base interactions energy: -315.062
where: short stacking energy: -121.180
Base-Backbone interact. energy: -0.186
local terms energy: -128.732228
where:
bonds (distance) C4'-P energy: -24.721
bonds (distance) P-C4' energy: -18.924
flat angles C4'-P-C4' energy: -30.260
flat angles P-C4'-P energy: -18.288
tors. eta vs tors. theta energy: -36.540
Dist. restrs. and SS energy: 1.323 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 97
Temperature: 0.900000
Total energy: -556.934003 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.934003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.179224 (E_RNA)
where:
Base-Base interactions energy: -397.533
where: short stacking energy: -160.856
Base-Backbone interact. energy: -0.006
local terms energy: -159.640448
where:
bonds (distance) C4'-P energy: -26.075
bonds (distance) P-C4' energy: -26.381
flat angles C4'-P-C4' energy: -31.030
flat angles P-C4'-P energy: -27.150
tors. eta vs tors. theta energy: -49.004
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: 9
=====================================
Write number: 97
Temperature: 0.950000
Total energy: -553.257488 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.257488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.340412 (E_RNA)
where:
Base-Base interactions energy: -391.553
where: short stacking energy: -154.400
Base-Backbone interact. energy: -0.012
local terms energy: -161.774967
where:
bonds (distance) C4'-P energy: -27.703
bonds (distance) P-C4' energy: -30.638
flat angles C4'-P-C4' energy: -29.941
flat angles P-C4'-P energy: -26.835
tors. eta vs tors. theta energy: -46.659
Dist. restrs. and SS energy: 0.083 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 97
Temperature: 1.000000
Total energy: -543.816466 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.816466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.139861 (E_RNA)
where:
Base-Base interactions energy: -381.331
where: short stacking energy: -150.186
Base-Backbone interact. energy: -0.017
local terms energy: -162.791664
where:
bonds (distance) C4'-P energy: -31.554
bonds (distance) P-C4' energy: -30.469
flat angles C4'-P-C4' energy: -33.548
flat angles P-C4'-P energy: -22.966
tors. eta vs tors. theta energy: -44.254
Dist. restrs. and SS energy: 0.323 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 97
Temperature: 1.050000
Total energy: -536.806225 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.806225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.200736 (E_RNA)
where:
Base-Base interactions energy: -384.826
where: short stacking energy: -148.930
Base-Backbone interact. energy: -0.068
local terms energy: -152.307075
where:
bonds (distance) C4'-P energy: -24.854
bonds (distance) P-C4' energy: -27.582
flat angles C4'-P-C4' energy: -31.141
flat angles P-C4'-P energy: -21.754
tors. eta vs tors. theta energy: -46.976
Dist. restrs. and SS energy: 0.395 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 97
Temperature: 1.100000
Total energy: -485.901494 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -485.901494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -488.525148 (E_RNA)
where:
Base-Base interactions energy: -353.570
where: short stacking energy: -136.413
Base-Backbone interact. energy: 0.457
local terms energy: -135.412332
where:
bonds (distance) C4'-P energy: -32.800
bonds (distance) P-C4' energy: -21.533
flat angles C4'-P-C4' energy: -26.155
flat angles P-C4'-P energy: -16.436
tors. eta vs tors. theta energy: -38.489
Dist. restrs. and SS energy: 2.624 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 97
Temperature: 1.150000
Total energy: -479.863088 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -479.863088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -480.087568 (E_RNA)
where:
Base-Base interactions energy: -356.232
where: short stacking energy: -129.237
Base-Backbone interact. energy: -0.211
local terms energy: -123.644458
where:
bonds (distance) C4'-P energy: -16.091
bonds (distance) P-C4' energy: -28.369
flat angles C4'-P-C4' energy: -24.673
flat angles P-C4'-P energy: -20.056
tors. eta vs tors. theta energy: -34.456
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: 1
=====================================
Write number: 97
Temperature: 1.200000
Total energy: -523.789117 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.789117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.321511 (E_RNA)
where:
Base-Base interactions energy: -382.515
where: short stacking energy: -152.319
Base-Backbone interact. energy: -0.001
local terms energy: -141.805197
where:
bonds (distance) C4'-P energy: -19.765
bonds (distance) P-C4' energy: -18.849
flat angles C4'-P-C4' energy: -30.234
flat angles P-C4'-P energy: -26.857
tors. eta vs tors. theta energy: -46.100
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: 5
=====================================
Write number: 97
Temperature: 1.250000
Total energy: -462.520220 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -462.520220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -466.356303 (E_RNA)
where:
Base-Base interactions energy: -332.377
where: short stacking energy: -123.627
Base-Backbone interact. energy: -0.050
local terms energy: -133.929182
where:
bonds (distance) C4'-P energy: -22.216
bonds (distance) P-C4' energy: -25.347
flat angles C4'-P-C4' energy: -34.589
flat angles P-C4'-P energy: -16.015
tors. eta vs tors. theta energy: -35.762
Dist. restrs. and SS energy: 3.836 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 97
Temperature: 1.300000
Total energy: -446.407084 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -446.407084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -448.791739 (E_RNA)
where:
Base-Base interactions energy: -325.101
where: short stacking energy: -116.638
Base-Backbone interact. energy: 0.563
local terms energy: -124.253109
where:
bonds (distance) C4'-P energy: -24.813
bonds (distance) P-C4' energy: -25.900
flat angles C4'-P-C4' energy: -25.289
flat angles P-C4'-P energy: -16.188
tors. eta vs tors. theta energy: -32.063
Dist. restrs. and SS energy: 2.385 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 97
Temperature: 1.350000
Total energy: -429.325888 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -429.325888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -431.481754 (E_RNA)
where:
Base-Base interactions energy: -307.075
where: short stacking energy: -116.626
Base-Backbone interact. energy: 1.067
local terms energy: -125.473393
where:
bonds (distance) C4'-P energy: -22.093
bonds (distance) P-C4' energy: -26.574
flat angles C4'-P-C4' energy: -25.756
flat angles P-C4'-P energy: -17.090
tors. eta vs tors. theta energy: -33.960
Dist. restrs. and SS energy: 2.156 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 98
Temperature: 0.900000
Total energy: -559.073111 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.073111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.304787 (E_RNA)
where:
Base-Base interactions energy: -393.241
where: short stacking energy: -156.965
Base-Backbone interact. energy: -0.167
local terms energy: -165.896900
where:
bonds (distance) C4'-P energy: -31.274
bonds (distance) P-C4' energy: -30.557
flat angles C4'-P-C4' energy: -31.535
flat angles P-C4'-P energy: -25.406
tors. eta vs tors. theta energy: -47.125
Dist. restrs. and SS energy: 0.232 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 98
Temperature: 0.950000
Total energy: -549.781488 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.781488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.955719 (E_RNA)
where:
Base-Base interactions energy: -383.898
where: short stacking energy: -143.941
Base-Backbone interact. energy: 0.089
local terms energy: -166.147190
where:
bonds (distance) C4'-P energy: -28.811
bonds (distance) P-C4' energy: -29.612
flat angles C4'-P-C4' energy: -35.877
flat angles P-C4'-P energy: -26.629
tors. eta vs tors. theta energy: -45.218
Dist. restrs. and SS energy: 0.174 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 98
Temperature: 1.000000
Total energy: -541.080573 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.080573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.193732 (E_RNA)
where:
Base-Base interactions energy: -379.682
where: short stacking energy: -148.574
Base-Backbone interact. energy: -0.000
local terms energy: -161.510911
where:
bonds (distance) C4'-P energy: -25.649
bonds (distance) P-C4' energy: -29.931
flat angles C4'-P-C4' energy: -35.177
flat angles P-C4'-P energy: -23.787
tors. eta vs tors. theta energy: -46.967
Dist. restrs. and SS energy: 0.113 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 98
Temperature: 1.050000
Total energy: -524.436517 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.436517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.694847 (E_RNA)
where:
Base-Base interactions energy: -374.422
where: short stacking energy: -147.234
Base-Backbone interact. energy: -0.179
local terms energy: -151.093224
where:
bonds (distance) C4'-P energy: -23.747
bonds (distance) P-C4' energy: -29.869
flat angles C4'-P-C4' energy: -31.156
flat angles P-C4'-P energy: -24.509
tors. eta vs tors. theta energy: -41.812
Dist. restrs. and SS energy: 1.258 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 98
Temperature: 1.100000
Total energy: -489.593392 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -489.593392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -492.004271 (E_RNA)
where:
Base-Base interactions energy: -342.872
where: short stacking energy: -132.272
Base-Backbone interact. energy: -0.990
local terms energy: -148.141683
where:
bonds (distance) C4'-P energy: -29.013
bonds (distance) P-C4' energy: -31.760
flat angles C4'-P-C4' energy: -26.436
flat angles P-C4'-P energy: -23.100
tors. eta vs tors. theta energy: -37.833
Dist. restrs. and SS energy: 2.411 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 98
Temperature: 1.150000
Total energy: -478.890216 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -478.890216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -479.289313 (E_RNA)
where:
Base-Base interactions energy: -345.259
where: short stacking energy: -122.281
Base-Backbone interact. energy: 1.552
local terms energy: -135.581997
where:
bonds (distance) C4'-P energy: -25.646
bonds (distance) P-C4' energy: -30.713
flat angles C4'-P-C4' energy: -28.695
flat angles P-C4'-P energy: -17.723
tors. eta vs tors. theta energy: -32.806
Dist. restrs. and SS energy: 0.399 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 98
Temperature: 1.200000
Total energy: -508.443281 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.443281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.803642 (E_RNA)
where:
Base-Base interactions energy: -368.423
where: short stacking energy: -141.706
Base-Backbone interact. energy: -0.065
local terms energy: -140.315359
where:
bonds (distance) C4'-P energy: -24.978
bonds (distance) P-C4' energy: -25.120
flat angles C4'-P-C4' energy: -27.682
flat angles P-C4'-P energy: -17.771
tors. eta vs tors. theta energy: -44.764
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: 98
Temperature: 1.250000
Total energy: -456.006621 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -456.006621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -457.021044 (E_RNA)
where:
Base-Base interactions energy: -330.828
where: short stacking energy: -116.460
Base-Backbone interact. energy: 1.004
local terms energy: -127.197060
where:
bonds (distance) C4'-P energy: -31.030
bonds (distance) P-C4' energy: -30.775
flat angles C4'-P-C4' energy: -22.946
flat angles P-C4'-P energy: -11.443
tors. eta vs tors. theta energy: -31.004
Dist. restrs. and SS energy: 1.014 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 98
Temperature: 1.300000
Total energy: -435.146489 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -435.146489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -437.151430 (E_RNA)
where:
Base-Base interactions energy: -317.241
where: short stacking energy: -110.166
Base-Backbone interact. energy: 0.713
local terms energy: -120.623349
where:
bonds (distance) C4'-P energy: -26.475
bonds (distance) P-C4' energy: -26.692
flat angles C4'-P-C4' energy: -23.381
flat angles P-C4'-P energy: -13.221
tors. eta vs tors. theta energy: -30.853
Dist. restrs. and SS energy: 2.005 (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: 8
=====================================
Write number: 98
Temperature: 1.350000
Total energy: -431.788511 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -431.788511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -432.848781 (E_RNA)
where:
Base-Base interactions energy: -317.666
where: short stacking energy: -118.276
Base-Backbone interact. energy: -1.515
local terms energy: -113.667395
where:
bonds (distance) C4'-P energy: -21.523
bonds (distance) P-C4' energy: -21.687
flat angles C4'-P-C4' energy: -24.769
flat angles P-C4'-P energy: -13.949
tors. eta vs tors. theta energy: -31.740
Dist. restrs. and SS energy: 1.060 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 99
Temperature: 0.900000
Total energy: -559.125574 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.125574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.182515 (E_RNA)
where:
Base-Base interactions energy: -397.332
where: short stacking energy: -156.565
Base-Backbone interact. energy: -0.018
local terms energy: -161.832466
where:
bonds (distance) C4'-P energy: -29.783
bonds (distance) P-C4' energy: -25.909
flat angles C4'-P-C4' energy: -34.233
flat angles P-C4'-P energy: -24.366
tors. eta vs tors. theta energy: -47.541
Dist. restrs. and SS energy: 0.057 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 99
Temperature: 0.950000
Total energy: -556.978328 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.978328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.030347 (E_RNA)
where:
Base-Base interactions energy: -393.643
where: short stacking energy: -155.015
Base-Backbone interact. energy: -0.061
local terms energy: -163.326096
where:
bonds (distance) C4'-P energy: -31.015
bonds (distance) P-C4' energy: -31.424
flat angles C4'-P-C4' energy: -31.610
flat angles P-C4'-P energy: -22.904
tors. eta vs tors. theta energy: -46.372
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: 9
=====================================
Write number: 99
Temperature: 1.000000
Total energy: -550.939797 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.939797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.125580 (E_RNA)
where:
Base-Base interactions energy: -389.736
where: short stacking energy: -155.440
Base-Backbone interact. energy: 0.004
local terms energy: -161.393319
where:
bonds (distance) C4'-P energy: -27.771
bonds (distance) P-C4' energy: -27.434
flat angles C4'-P-C4' energy: -33.136
flat angles P-C4'-P energy: -24.439
tors. eta vs tors. theta energy: -48.613
Dist. restrs. and SS energy: 0.186 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 99
Temperature: 1.050000
Total energy: -539.084917 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.084917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.266544 (E_RNA)
where:
Base-Base interactions energy: -389.340
where: short stacking energy: -150.391
Base-Backbone interact. energy: -0.002
local terms energy: -150.367186
where:
bonds (distance) C4'-P energy: -25.237
bonds (distance) P-C4' energy: -29.525
flat angles C4'-P-C4' energy: -27.261
flat angles P-C4'-P energy: -23.289
tors. eta vs tors. theta energy: -45.054
Dist. restrs. and SS energy: 0.182 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.443 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 99
Temperature: 1.100000
Total energy: -493.107654 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -493.107654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -494.012768 (E_RNA)
where:
Base-Base interactions energy: -355.072
where: short stacking energy: -131.922
Base-Backbone interact. energy: 0.043
local terms energy: -139.453285
where:
bonds (distance) C4'-P energy: -26.262
bonds (distance) P-C4' energy: -26.651
flat angles C4'-P-C4' energy: -32.537
flat angles P-C4'-P energy: -19.090
tors. eta vs tors. theta energy: -34.914
Dist. restrs. and SS energy: 0.905 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.470 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 99
Temperature: 1.150000
Total energy: -514.444097 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.444097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.503844 (E_RNA)
where:
Base-Base interactions energy: -365.200
where: short stacking energy: -140.489
Base-Backbone interact. energy: -0.002
local terms energy: -149.301428
where:
bonds (distance) C4'-P energy: -23.079
bonds (distance) P-C4' energy: -27.932
flat angles C4'-P-C4' energy: -32.518
flat angles P-C4'-P energy: -24.178
tors. eta vs tors. theta energy: -41.595
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: 7, replica: 7
=====================================
Write number: 99
Temperature: 1.200000
Total energy: -495.483458 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -495.483458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -496.144866 (E_RNA)
where:
Base-Base interactions energy: -355.360
where: short stacking energy: -136.360
Base-Backbone interact. energy: 2.627
local terms energy: -143.411990
where:
bonds (distance) C4'-P energy: -23.783
bonds (distance) P-C4' energy: -28.533
flat angles C4'-P-C4' energy: -29.704
flat angles P-C4'-P energy: -21.990
tors. eta vs tors. theta energy: -39.402
Dist. restrs. and SS energy: 0.661 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 99
Temperature: 1.250000
Total energy: -460.292667 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -460.292667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -462.768189 (E_RNA)
where:
Base-Base interactions energy: -321.469
where: short stacking energy: -128.029
Base-Backbone interact. energy: -1.352
local terms energy: -140.070123
where:
bonds (distance) C4'-P energy: -29.654
bonds (distance) P-C4' energy: -28.109
flat angles C4'-P-C4' energy: -26.953
flat angles P-C4'-P energy: -22.027
tors. eta vs tors. theta energy: -33.328
Dist. restrs. and SS energy: 2.476 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.124 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 99
Temperature: 1.300000
Total energy: -439.157032 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -439.157032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -440.425171 (E_RNA)
where:
Base-Base interactions energy: -317.688
where: short stacking energy: -122.967
Base-Backbone interact. energy: -0.121
local terms energy: -122.615503
where:
bonds (distance) C4'-P energy: -14.493
bonds (distance) P-C4' energy: -29.309
flat angles C4'-P-C4' energy: -25.791
flat angles P-C4'-P energy: -20.090
tors. eta vs tors. theta energy: -32.933
Dist. restrs. and SS energy: 1.268 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 99
Temperature: 1.350000
Total energy: -444.111747 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -444.111747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -445.097526 (E_RNA)
where:
Base-Base interactions energy: -320.581
where: short stacking energy: -108.024
Base-Backbone interact. energy: -0.821
local terms energy: -123.695235
where:
bonds (distance) C4'-P energy: -23.614
bonds (distance) P-C4' energy: -25.126
flat angles C4'-P-C4' energy: -29.024
flat angles P-C4'-P energy: -14.712
tors. eta vs tors. theta energy: -31.218
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: 1, replica: 4
=====================================
Write number: 100
Temperature: 0.900000
Total energy: -566.691790 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -566.691790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -567.019357 (E_RNA)
where:
Base-Base interactions energy: -402.170
where: short stacking energy: -166.650
Base-Backbone interact. energy: -0.239
local terms energy: -164.610752
where:
bonds (distance) C4'-P energy: -32.010
bonds (distance) P-C4' energy: -31.729
flat angles C4'-P-C4' energy: -31.667
flat angles P-C4'-P energy: -19.868
tors. eta vs tors. theta energy: -49.337
Dist. restrs. and SS energy: 0.328 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 100
Temperature: 0.950000
Total energy: -554.306125 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.306125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.767722 (E_RNA)
where:
Base-Base interactions energy: -395.831
where: short stacking energy: -154.647
Base-Backbone interact. energy: -0.000
local terms energy: -158.936206
where:
bonds (distance) C4'-P energy: -25.616
bonds (distance) P-C4' energy: -30.728
flat angles C4'-P-C4' energy: -32.919
flat angles P-C4'-P energy: -23.065
tors. eta vs tors. theta energy: -46.607
Dist. restrs. and SS energy: 0.462 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 100
Temperature: 1.000000
Total energy: -545.995026 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.995026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.230454 (E_RNA)
where:
Base-Base interactions energy: -384.140
where: short stacking energy: -149.749
Base-Backbone interact. energy: -0.459
local terms energy: -161.631021
where:
bonds (distance) C4'-P energy: -25.372
bonds (distance) P-C4' energy: -30.064
flat angles C4'-P-C4' energy: -33.014
flat angles P-C4'-P energy: -26.801
tors. eta vs tors. theta energy: -46.380
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: 9
=====================================
Write number: 100
Temperature: 1.050000
Total energy: -545.258025 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.258025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.551180 (E_RNA)
where:
Base-Base interactions energy: -387.063
where: short stacking energy: -148.963
Base-Backbone interact. energy: -0.005
local terms energy: -158.483402
where:
bonds (distance) C4'-P energy: -27.051
bonds (distance) P-C4' energy: -29.499
flat angles C4'-P-C4' energy: -31.534
flat angles P-C4'-P energy: -24.576
tors. eta vs tors. theta energy: -45.823
Dist. restrs. and SS energy: 0.293 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 100
Temperature: 1.100000
Total energy: -524.600176 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.600176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.232570 (E_RNA)
where:
Base-Base interactions energy: -380.234
where: short stacking energy: -154.316
Base-Backbone interact. energy: -0.179
local terms energy: -144.819356
where:
bonds (distance) C4'-P energy: -21.859
bonds (distance) P-C4' energy: -21.536
flat angles C4'-P-C4' energy: -29.250
flat angles P-C4'-P energy: -23.483
tors. eta vs tors. theta energy: -48.691
Dist. restrs. and SS energy: 0.632 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 100
Temperature: 1.150000
Total energy: -468.264685 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -468.264685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -469.140820 (E_RNA)
where:
Base-Base interactions energy: -343.101
where: short stacking energy: -128.986
Base-Backbone interact. energy: 6.747
local terms energy: -132.787336
where:
bonds (distance) C4'-P energy: -25.319
bonds (distance) P-C4' energy: -27.839
flat angles C4'-P-C4' energy: -25.516
flat angles P-C4'-P energy: -21.010
tors. eta vs tors. theta energy: -33.103
Dist. restrs. and SS energy: 0.876 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 100
Temperature: 1.200000
Total energy: -447.255145 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -447.255145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -447.598720 (E_RNA)
where:
Base-Base interactions energy: -323.411
where: short stacking energy: -110.267
Base-Backbone interact. energy: 1.842
local terms energy: -126.029966
where:
bonds (distance) C4'-P energy: -30.320
bonds (distance) P-C4' energy: -23.327
flat angles C4'-P-C4' energy: -23.465
flat angles P-C4'-P energy: -17.478
tors. eta vs tors. theta energy: -31.439
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: 7
=====================================
Write number: 100
Temperature: 1.250000
Total energy: -461.448150 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -461.448150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -464.990739 (E_RNA)
where:
Base-Base interactions energy: -339.362
where: short stacking energy: -122.385
Base-Backbone interact. energy: 0.019
local terms energy: -125.648250
where:
bonds (distance) C4'-P energy: -26.840
bonds (distance) P-C4' energy: -20.969
flat angles C4'-P-C4' energy: -27.721
flat angles P-C4'-P energy: -17.078
tors. eta vs tors. theta energy: -33.040
Dist. restrs. and SS energy: 3.543 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 100
Temperature: 1.300000
Total energy: -439.268664 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -439.268664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -439.585278 (E_RNA)
where:
Base-Base interactions energy: -324.152
where: short stacking energy: -118.125
Base-Backbone interact. energy: 6.046
local terms energy: -121.479691
where:
bonds (distance) C4'-P energy: -21.751
bonds (distance) P-C4' energy: -23.430
flat angles C4'-P-C4' energy: -20.972
flat angles P-C4'-P energy: -20.871
tors. eta vs tors. theta energy: -34.456
Dist. restrs. and SS energy: 0.317 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 100
Temperature: 1.350000
Total energy: -425.156044 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -425.156044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -427.708572 (E_RNA)
where:
Base-Base interactions energy: -311.836
where: short stacking energy: -115.306
Base-Backbone interact. energy: -0.087
local terms energy: -115.785967
where:
bonds (distance) C4'-P energy: -22.792
bonds (distance) P-C4' energy: -22.224
flat angles C4'-P-C4' energy: -27.589
flat angles P-C4'-P energy: -15.875
tors. eta vs tors. theta energy: -27.306
Dist. restrs. and SS energy: 2.553 (S_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: 101
Temperature: 0.900000
Total energy: -566.143014 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -566.143014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -566.338842 (E_RNA)
where:
Base-Base interactions energy: -398.930
where: short stacking energy: -158.949
Base-Backbone interact. energy: -0.005
local terms energy: -167.404067
where:
bonds (distance) C4'-P energy: -32.469
bonds (distance) P-C4' energy: -28.932
flat angles C4'-P-C4' energy: -34.219
flat angles P-C4'-P energy: -21.410
tors. eta vs tors. theta energy: -50.374
Dist. restrs. and SS energy: 0.196 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 101
Temperature: 0.950000
Total energy: -555.357505 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.357505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.419227 (E_RNA)
where:
Base-Base interactions energy: -399.754
where: short stacking energy: -159.683
Base-Backbone interact. energy: -0.005
local terms energy: -155.660688
where:
bonds (distance) C4'-P energy: -25.087
bonds (distance) P-C4' energy: -27.843
flat angles C4'-P-C4' energy: -31.848
flat angles P-C4'-P energy: -21.163
tors. eta vs tors. theta energy: -49.720
Dist. restrs. and SS energy: 0.062 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 101
Temperature: 1.000000
Total energy: -557.502913 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.502913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.715273 (E_RNA)
where:
Base-Base interactions energy: -388.219
where: short stacking energy: -156.156
Base-Backbone interact. energy: -0.000
local terms energy: -169.495911
where:
bonds (distance) C4'-P energy: -29.199
bonds (distance) P-C4' energy: -29.265
flat angles C4'-P-C4' energy: -34.539
flat angles P-C4'-P energy: -26.032
tors. eta vs tors. theta energy: -50.461
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: 1
=====================================
Write number: 101
Temperature: 1.050000
Total energy: -527.498008 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.498008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.641313 (E_RNA)
where:
Base-Base interactions energy: -373.894
where: short stacking energy: -148.137
Base-Backbone interact. energy: -0.015
local terms energy: -153.731664
where:
bonds (distance) C4'-P energy: -24.960
bonds (distance) P-C4' energy: -29.974
flat angles C4'-P-C4' energy: -29.841
flat angles P-C4'-P energy: -23.114
tors. eta vs tors. theta energy: -45.843
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: 5, replica: 9
=====================================
Write number: 101
Temperature: 1.100000
Total energy: -524.682695 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.682695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.065004 (E_RNA)
where:
Base-Base interactions energy: -377.083
where: short stacking energy: -145.505
Base-Backbone interact. energy: -0.007
local terms energy: -147.975447
where:
bonds (distance) C4'-P energy: -20.746
bonds (distance) P-C4' energy: -30.363
flat angles C4'-P-C4' energy: -27.146
flat angles P-C4'-P energy: -22.490
tors. eta vs tors. theta energy: -47.229
Dist. restrs. and SS energy: 0.382 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 101
Temperature: 1.150000
Total energy: -467.760932 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -467.760932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -468.010733 (E_RNA)
where:
Base-Base interactions energy: -348.332
where: short stacking energy: -128.080
Base-Backbone interact. energy: 1.576
local terms energy: -121.675027
where:
bonds (distance) C4'-P energy: -21.225
bonds (distance) P-C4' energy: -18.001
flat angles C4'-P-C4' energy: -26.948
flat angles P-C4'-P energy: -22.761
tors. eta vs tors. theta energy: -32.740
Dist. restrs. and SS energy: 0.250 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.421 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 101
Temperature: 1.200000
Total energy: -465.148658 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -465.148658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -466.577006 (E_RNA)
where:
Base-Base interactions energy: -339.568
where: short stacking energy: -126.615
Base-Backbone interact. energy: -0.145
local terms energy: -126.863987
where:
bonds (distance) C4'-P energy: -21.294
bonds (distance) P-C4' energy: -20.059
flat angles C4'-P-C4' energy: -27.337
flat angles P-C4'-P energy: -23.892
tors. eta vs tors. theta energy: -34.283
Dist. restrs. and SS energy: 1.428 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 101
Temperature: 1.250000
Total energy: -455.872639 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -455.872639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -460.990460 (E_RNA)
where:
Base-Base interactions energy: -332.008
where: short stacking energy: -121.072
Base-Backbone interact. energy: 0.349
local terms energy: -129.331398
where:
bonds (distance) C4'-P energy: -23.402
bonds (distance) P-C4' energy: -22.105
flat angles C4'-P-C4' energy: -23.055
flat angles P-C4'-P energy: -22.372
tors. eta vs tors. theta energy: -38.397
Dist. restrs. and SS energy: 5.118 (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: 7
=====================================
Write number: 101
Temperature: 1.300000
Total energy: -462.779560 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -462.779560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -465.926293 (E_RNA)
where:
Base-Base interactions energy: -336.672
where: short stacking energy: -126.048
Base-Backbone interact. energy: 0.178
local terms energy: -129.432579
where:
bonds (distance) C4'-P energy: -26.921
bonds (distance) P-C4' energy: -18.779
flat angles C4'-P-C4' energy: -31.637
flat angles P-C4'-P energy: -23.980
tors. eta vs tors. theta energy: -28.116
Dist. restrs. and SS energy: 3.147 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 101
Temperature: 1.350000
Total energy: -419.525095 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -419.525095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -423.622868 (E_RNA)
where:
Base-Base interactions energy: -308.767
where: short stacking energy: -119.338
Base-Backbone interact. energy: 2.168
local terms energy: -117.023224
where:
bonds (distance) C4'-P energy: -22.606
bonds (distance) P-C4' energy: -12.599
flat angles C4'-P-C4' energy: -26.826
flat angles P-C4'-P energy: -18.736
tors. eta vs tors. theta energy: -36.256
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: 4
=====================================
Write number: 102
Temperature: 0.900000
Total energy: -556.989102 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.989102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.430876 (E_RNA)
where:
Base-Base interactions energy: -397.427
where: short stacking energy: -161.410
Base-Backbone interact. energy: -0.058
local terms energy: -159.945642
where:
bonds (distance) C4'-P energy: -29.630
bonds (distance) P-C4' energy: -29.587
flat angles C4'-P-C4' energy: -33.429
flat angles P-C4'-P energy: -20.171
tors. eta vs tors. theta energy: -47.129
Dist. restrs. and SS energy: 0.442 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 102
Temperature: 0.950000
Total energy: -551.660774 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.660774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.025744 (E_RNA)
where:
Base-Base interactions energy: -390.910
where: short stacking energy: -154.528
Base-Backbone interact. energy: -0.001
local terms energy: -161.115161
where:
bonds (distance) C4'-P energy: -26.636
bonds (distance) P-C4' energy: -26.973
flat angles C4'-P-C4' energy: -31.891
flat angles P-C4'-P energy: -27.238
tors. eta vs tors. theta energy: -48.376
Dist. restrs. and SS energy: 0.365 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 102
Temperature: 1.000000
Total energy: -538.823694 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.823694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.045032 (E_RNA)
where:
Base-Base interactions energy: -393.024
where: short stacking energy: -158.903
Base-Backbone interact. energy: -0.245
local terms energy: -145.776282
where:
bonds (distance) C4'-P energy: -20.990
bonds (distance) P-C4' energy: -21.830
flat angles C4'-P-C4' energy: -30.329
flat angles P-C4'-P energy: -23.831
tors. eta vs tors. theta energy: -48.796
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: 102
Temperature: 1.050000
Total energy: -531.599421 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.599421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.737173 (E_RNA)
where:
Base-Base interactions energy: -387.946
where: short stacking energy: -155.182
Base-Backbone interact. energy: -0.001
local terms energy: -143.789936
where:
bonds (distance) C4'-P energy: -25.476
bonds (distance) P-C4' energy: -24.514
flat angles C4'-P-C4' energy: -24.456
flat angles P-C4'-P energy: -22.996
tors. eta vs tors. theta energy: -46.349
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: 102
Temperature: 1.100000
Total energy: -539.191028 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.191028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.681247 (E_RNA)
where:
Base-Base interactions energy: -383.544
where: short stacking energy: -152.365
Base-Backbone interact. energy: -0.001
local terms energy: -156.288444
where:
bonds (distance) C4'-P energy: -23.013
bonds (distance) P-C4' energy: -27.851
flat angles C4'-P-C4' energy: -35.497
flat angles P-C4'-P energy: -24.269
tors. eta vs tors. theta energy: -45.659
Dist. restrs. and SS energy: 0.490 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.152 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 102
Temperature: 1.150000
Total energy: -469.568502 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -469.568502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -470.049147 (E_RNA)
where:
Base-Base interactions energy: -333.886
where: short stacking energy: -116.813
Base-Backbone interact. energy: 1.844
local terms energy: -138.006697
where:
bonds (distance) C4'-P energy: -28.036
bonds (distance) P-C4' energy: -25.732
flat angles C4'-P-C4' energy: -28.806
flat angles P-C4'-P energy: -19.929
tors. eta vs tors. theta energy: -35.504
Dist. restrs. and SS energy: 0.481 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 102
Temperature: 1.200000
Total energy: -467.429047 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -467.429047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -469.201379 (E_RNA)
where:
Base-Base interactions energy: -349.084
where: short stacking energy: -132.789
Base-Backbone interact. energy: 0.637
local terms energy: -120.754094
where:
bonds (distance) C4'-P energy: -20.497
bonds (distance) P-C4' energy: -17.328
flat angles C4'-P-C4' energy: -28.641
flat angles P-C4'-P energy: -20.689
tors. eta vs tors. theta energy: -33.599
Dist. restrs. and SS energy: 1.772 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 102
Temperature: 1.250000
Total energy: -440.516212 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -440.516212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -444.556956 (E_RNA)
where:
Base-Base interactions energy: -313.044
where: short stacking energy: -118.238
Base-Backbone interact. energy: -0.670
local terms energy: -130.843241
where:
bonds (distance) C4'-P energy: -25.867
bonds (distance) P-C4' energy: -26.768
flat angles C4'-P-C4' energy: -24.811
flat angles P-C4'-P energy: -21.695
tors. eta vs tors. theta energy: -31.703
Dist. restrs. and SS energy: 4.041 (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: 102
Temperature: 1.300000
Total energy: -441.733180 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -441.733180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -442.625122 (E_RNA)
where:
Base-Base interactions energy: -328.769
where: short stacking energy: -116.579
Base-Backbone interact. energy: 1.683
local terms energy: -115.540037
where:
bonds (distance) C4'-P energy: -23.647
bonds (distance) P-C4' energy: -26.165
flat angles C4'-P-C4' energy: -21.146
flat angles P-C4'-P energy: -16.555
tors. eta vs tors. theta energy: -28.028
Dist. restrs. and SS energy: 0.892 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 102
Temperature: 1.350000
Total energy: -444.246846 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -444.246846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -447.358282 (E_RNA)
where:
Base-Base interactions energy: -327.163
where: short stacking energy: -117.277
Base-Backbone interact. energy: 2.258
local terms energy: -122.453085
where:
bonds (distance) C4'-P energy: -18.704
bonds (distance) P-C4' energy: -28.145
flat angles C4'-P-C4' energy: -28.438
flat angles P-C4'-P energy: -14.123
tors. eta vs tors. theta energy: -33.044
Dist. restrs. and SS energy: 3.111 (S_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: 103
Temperature: 0.900000
Total energy: -565.581790 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.581790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.831591 (E_RNA)
where:
Base-Base interactions energy: -402.571
where: short stacking energy: -162.661
Base-Backbone interact. energy: -0.165
local terms energy: -163.095410
where:
bonds (distance) C4'-P energy: -30.639
bonds (distance) P-C4' energy: -26.548
flat angles C4'-P-C4' energy: -30.058
flat angles P-C4'-P energy: -25.863
tors. eta vs tors. theta energy: -49.987
Dist. restrs. and SS energy: 0.250 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 103
Temperature: 0.950000
Total energy: -551.468953 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.468953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.775853 (E_RNA)
where:
Base-Base interactions energy: -394.227
where: short stacking energy: -152.195
Base-Backbone interact. energy: -0.036
local terms energy: -157.512606
where:
bonds (distance) C4'-P energy: -28.623
bonds (distance) P-C4' energy: -29.627
flat angles C4'-P-C4' energy: -30.598
flat angles P-C4'-P energy: -22.666
tors. eta vs tors. theta energy: -45.999
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: 2
=====================================
Write number: 103
Temperature: 1.000000
Total energy: -549.516051 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.516051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.718509 (E_RNA)
where:
Base-Base interactions energy: -396.681
where: short stacking energy: -154.824
Base-Backbone interact. energy: -0.013
local terms energy: -153.024904
where:
bonds (distance) C4'-P energy: -25.528
bonds (distance) P-C4' energy: -23.887
flat angles C4'-P-C4' energy: -30.935
flat angles P-C4'-P energy: -26.872
tors. eta vs tors. theta energy: -45.803
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: 103
Temperature: 1.050000
Total energy: -542.977110 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.977110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.539537 (E_RNA)
where:
Base-Base interactions energy: -386.730
where: short stacking energy: -150.358
Base-Backbone interact. energy: -0.001
local terms energy: -156.808353
where:
bonds (distance) C4'-P energy: -24.677
bonds (distance) P-C4' energy: -30.165
flat angles C4'-P-C4' energy: -31.479
flat angles P-C4'-P energy: -22.420
tors. eta vs tors. theta energy: -48.067
Dist. restrs. and SS energy: 0.562 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 103
Temperature: 1.100000
Total energy: -529.258840 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.258840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.476166 (E_RNA)
where:
Base-Base interactions energy: -388.178
where: short stacking energy: -154.895
Base-Backbone interact. energy: -0.005
local terms energy: -141.319442
where:
bonds (distance) C4'-P energy: -27.603
bonds (distance) P-C4' energy: -21.864
flat angles C4'-P-C4' energy: -30.288
flat angles P-C4'-P energy: -15.547
tors. eta vs tors. theta energy: -46.017
Dist. restrs. and SS energy: 0.217 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.026 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 103
Temperature: 1.150000
Total energy: -469.766434 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -469.766434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -470.776057 (E_RNA)
where:
Base-Base interactions energy: -338.427
where: short stacking energy: -126.112
Base-Backbone interact. energy: -0.053
local terms energy: -132.296057
where:
bonds (distance) C4'-P energy: -25.043
bonds (distance) P-C4' energy: -22.981
flat angles C4'-P-C4' energy: -29.605
flat angles P-C4'-P energy: -18.316
tors. eta vs tors. theta energy: -36.352
Dist. restrs. and SS energy: 1.010 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 103
Temperature: 1.200000
Total energy: -461.693232 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -461.693232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -465.241370 (E_RNA)
where:
Base-Base interactions energy: -346.826
where: short stacking energy: -132.905
Base-Backbone interact. energy: -0.475
local terms energy: -117.940447
where:
bonds (distance) C4'-P energy: -26.979
bonds (distance) P-C4' energy: -14.404
flat angles C4'-P-C4' energy: -26.095
flat angles P-C4'-P energy: -15.663
tors. eta vs tors. theta energy: -34.800
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: 103
Temperature: 1.250000
Total energy: -447.180102 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -447.180102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -451.193134 (E_RNA)
where:
Base-Base interactions energy: -319.911
where: short stacking energy: -119.997
Base-Backbone interact. energy: -0.166
local terms energy: -131.116987
where:
bonds (distance) C4'-P energy: -24.081
bonds (distance) P-C4' energy: -26.464
flat angles C4'-P-C4' energy: -28.329
flat angles P-C4'-P energy: -18.876
tors. eta vs tors. theta energy: -33.367
Dist. restrs. and SS energy: 4.013 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 103
Temperature: 1.300000
Total energy: -432.763551 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -432.763551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -435.908131 (E_RNA)
where:
Base-Base interactions energy: -304.109
where: short stacking energy: -107.225
Base-Backbone interact. energy: 2.029
local terms energy: -133.828766
where:
bonds (distance) C4'-P energy: -27.420
bonds (distance) P-C4' energy: -27.681
flat angles C4'-P-C4' energy: -29.845
flat angles P-C4'-P energy: -18.874
tors. eta vs tors. theta energy: -30.009
Dist. restrs. and SS energy: 3.145 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 103
Temperature: 1.350000
Total energy: -449.024894 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -449.024894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -450.544874 (E_RNA)
where:
Base-Base interactions energy: -327.600
where: short stacking energy: -122.208
Base-Backbone interact. energy: -0.476
local terms energy: -122.468564
where:
bonds (distance) C4'-P energy: -23.856
bonds (distance) P-C4' energy: -23.316
flat angles C4'-P-C4' energy: -23.644
flat angles P-C4'-P energy: -20.344
tors. eta vs tors. theta energy: -31.309
Dist. restrs. and SS energy: 1.520 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 104
Temperature: 0.900000
Total energy: -569.009771 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -569.009771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -569.374982 (E_RNA)
where:
Base-Base interactions energy: -397.505
where: short stacking energy: -158.989
Base-Backbone interact. energy: -0.321
local terms energy: -171.548309
where:
bonds (distance) C4'-P energy: -29.625
bonds (distance) P-C4' energy: -30.100
flat angles C4'-P-C4' energy: -34.695
flat angles P-C4'-P energy: -26.196
tors. eta vs tors. theta energy: -50.932
Dist. restrs. and SS energy: 0.365 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 104
Temperature: 0.950000
Total energy: -554.866205 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.866205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.086196 (E_RNA)
where:
Base-Base interactions energy: -393.823
where: short stacking energy: -154.354
Base-Backbone interact. energy: -0.203
local terms energy: -161.060383
where:
bonds (distance) C4'-P energy: -25.359
bonds (distance) P-C4' energy: -31.216
flat angles C4'-P-C4' energy: -34.169
flat angles P-C4'-P energy: -24.092
tors. eta vs tors. theta energy: -46.223
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: 2
=====================================
Write number: 104
Temperature: 1.000000
Total energy: -544.278279 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.278279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.344417 (E_RNA)
where:
Base-Base interactions energy: -386.216
where: short stacking energy: -152.450
Base-Backbone interact. energy: -0.076
local terms energy: -158.052447
where:
bonds (distance) C4'-P energy: -25.896
bonds (distance) P-C4' energy: -29.370
flat angles C4'-P-C4' energy: -31.557
flat angles P-C4'-P energy: -23.643
tors. eta vs tors. theta energy: -47.586
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: 9
=====================================
Write number: 104
Temperature: 1.050000
Total energy: -531.714953 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.714953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.153150 (E_RNA)
where:
Base-Base interactions energy: -387.690
where: short stacking energy: -150.538
Base-Backbone interact. energy: -0.001
local terms energy: -144.462825
where:
bonds (distance) C4'-P energy: -16.682
bonds (distance) P-C4' energy: -28.945
flat angles C4'-P-C4' energy: -31.548
flat angles P-C4'-P energy: -23.089
tors. eta vs tors. theta energy: -44.199
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: 1
=====================================
Write number: 104
Temperature: 1.100000
Total energy: -524.726617 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.726617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.987830 (E_RNA)
where:
Base-Base interactions energy: -386.065
where: short stacking energy: -149.234
Base-Backbone interact. energy: -0.002
local terms energy: -138.920010
where:
bonds (distance) C4'-P energy: -19.164
bonds (distance) P-C4' energy: -26.553
flat angles C4'-P-C4' energy: -30.297
flat angles P-C4'-P energy: -17.033
tors. eta vs tors. theta energy: -45.874
Dist. restrs. and SS energy: 0.261 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 104
Temperature: 1.150000
Total energy: -473.856717 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -473.856717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -475.684327 (E_RNA)
where:
Base-Base interactions energy: -354.190
where: short stacking energy: -129.659
Base-Backbone interact. energy: 0.676
local terms energy: -122.170316
where:
bonds (distance) C4'-P energy: -18.807
bonds (distance) P-C4' energy: -25.681
flat angles C4'-P-C4' energy: -23.070
flat angles P-C4'-P energy: -22.307
tors. eta vs tors. theta energy: -32.306
Dist. restrs. and SS energy: 1.828 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 104
Temperature: 1.200000
Total energy: -436.399377 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -436.399377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -440.373278 (E_RNA)
where:
Base-Base interactions energy: -323.654
where: short stacking energy: -121.715
Base-Backbone interact. energy: 2.782
local terms energy: -119.501834
where:
bonds (distance) C4'-P energy: -20.663
bonds (distance) P-C4' energy: -21.800
flat angles C4'-P-C4' energy: -27.181
flat angles P-C4'-P energy: -17.936
tors. eta vs tors. theta energy: -31.922
Dist. restrs. and SS energy: 3.974 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 104
Temperature: 1.250000
Total energy: -460.732748 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -460.732748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -461.074352 (E_RNA)
where:
Base-Base interactions energy: -344.229
where: short stacking energy: -129.334
Base-Backbone interact. energy: 0.013
local terms energy: -116.858363
where:
bonds (distance) C4'-P energy: -19.557
bonds (distance) P-C4' energy: -17.301
flat angles C4'-P-C4' energy: -23.820
flat angles P-C4'-P energy: -25.533
tors. eta vs tors. theta energy: -30.648
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: 7
=====================================
Write number: 104
Temperature: 1.300000
Total energy: -434.696033 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -434.696033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -437.226734 (E_RNA)
where:
Base-Base interactions energy: -312.816
where: short stacking energy: -119.576
Base-Backbone interact. energy: 0.901
local terms energy: -125.311331
where:
bonds (distance) C4'-P energy: -21.302
bonds (distance) P-C4' energy: -23.717
flat angles C4'-P-C4' energy: -28.189
flat angles P-C4'-P energy: -20.517
tors. eta vs tors. theta energy: -31.586
Dist. restrs. and SS energy: 2.531 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 104
Temperature: 1.350000
Total energy: -442.146994 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -442.146994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -445.360280 (E_RNA)
where:
Base-Base interactions energy: -316.541
where: short stacking energy: -118.133
Base-Backbone interact. energy: -1.061
local terms energy: -127.758128
where:
bonds (distance) C4'-P energy: -19.018
bonds (distance) P-C4' energy: -25.542
flat angles C4'-P-C4' energy: -29.349
flat angles P-C4'-P energy: -19.289
tors. eta vs tors. theta energy: -34.560
Dist. restrs. and SS energy: 3.213 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 105
Temperature: 0.900000
Total energy: -569.484502 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -569.484502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -569.727431 (E_RNA)
where:
Base-Base interactions energy: -401.504
where: short stacking energy: -157.408
Base-Backbone interact. energy: -0.000
local terms energy: -168.223399
where:
bonds (distance) C4'-P energy: -25.129
bonds (distance) P-C4' energy: -32.544
flat angles C4'-P-C4' energy: -33.357
flat angles P-C4'-P energy: -28.142
tors. eta vs tors. theta energy: -49.051
Dist. restrs. and SS energy: 0.243 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 105
Temperature: 0.950000
Total energy: -557.575108 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.575108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.826229 (E_RNA)
where:
Base-Base interactions energy: -403.721
where: short stacking energy: -158.891
Base-Backbone interact. energy: -0.000
local terms energy: -154.104640
where:
bonds (distance) C4'-P energy: -23.616
bonds (distance) P-C4' energy: -23.173
flat angles C4'-P-C4' energy: -31.457
flat angles P-C4'-P energy: -26.523
tors. eta vs tors. theta energy: -49.336
Dist. restrs. and SS energy: 0.251 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 105
Temperature: 1.000000
Total energy: -533.324042 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.324042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.581194 (E_RNA)
where:
Base-Base interactions energy: -385.861
where: short stacking energy: -151.769
Base-Backbone interact. energy: -0.015
local terms energy: -147.705301
where:
bonds (distance) C4'-P energy: -22.753
bonds (distance) P-C4' energy: -22.883
flat angles C4'-P-C4' energy: -33.797
flat angles P-C4'-P energy: -23.649
tors. eta vs tors. theta energy: -44.624
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: 9
=====================================
Write number: 105
Temperature: 1.050000
Total energy: -540.120252 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.120252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.773412 (E_RNA)
where:
Base-Base interactions energy: -386.636
where: short stacking energy: -150.022
Base-Backbone interact. energy: -0.000
local terms energy: -154.137060
where:
bonds (distance) C4'-P energy: -24.511
bonds (distance) P-C4' energy: -28.497
flat angles C4'-P-C4' energy: -32.073
flat angles P-C4'-P energy: -21.195
tors. eta vs tors. theta energy: -47.862
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: 1
=====================================
Write number: 105
Temperature: 1.100000
Total energy: -508.800461 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.800461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.305470 (E_RNA)
where:
Base-Base interactions energy: -370.920
where: short stacking energy: -144.239
Base-Backbone interact. energy: -0.308
local terms energy: -138.076752
where:
bonds (distance) C4'-P energy: -16.062
bonds (distance) P-C4' energy: -25.974
flat angles C4'-P-C4' energy: -28.874
flat angles P-C4'-P energy: -21.042
tors. eta vs tors. theta energy: -46.125
Dist. restrs. and SS energy: 0.505 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 105
Temperature: 1.150000
Total energy: -459.386931 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -459.386931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -462.186592 (E_RNA)
where:
Base-Base interactions energy: -331.611
where: short stacking energy: -124.713
Base-Backbone interact. energy: -0.077
local terms energy: -130.498531
where:
bonds (distance) C4'-P energy: -26.272
bonds (distance) P-C4' energy: -23.591
flat angles C4'-P-C4' energy: -27.303
flat angles P-C4'-P energy: -20.504
tors. eta vs tors. theta energy: -32.829
Dist. restrs. and SS energy: 2.800 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 105
Temperature: 1.200000
Total energy: -444.612651 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -444.612651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -447.129643 (E_RNA)
where:
Base-Base interactions energy: -320.239
where: short stacking energy: -118.258
Base-Backbone interact. energy: -0.677
local terms energy: -126.214249
where:
bonds (distance) C4'-P energy: -21.899
bonds (distance) P-C4' energy: -21.308
flat angles C4'-P-C4' energy: -27.466
flat angles P-C4'-P energy: -20.989
tors. eta vs tors. theta energy: -34.553
Dist. restrs. and SS energy: 2.517 (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: 3
=====================================
Write number: 105
Temperature: 1.250000
Total energy: -460.256056 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -460.256056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -461.016509 (E_RNA)
where:
Base-Base interactions energy: -336.944
where: short stacking energy: -126.060
Base-Backbone interact. energy: 1.077
local terms energy: -125.149424
where:
bonds (distance) C4'-P energy: -20.514
bonds (distance) P-C4' energy: -25.822
flat angles C4'-P-C4' energy: -25.151
flat angles P-C4'-P energy: -16.454
tors. eta vs tors. theta energy: -37.209
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: 9, replica: 7
=====================================
Write number: 105
Temperature: 1.300000
Total energy: -456.213944 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -456.213944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -456.866943 (E_RNA)
where:
Base-Base interactions energy: -338.554
where: short stacking energy: -133.400
Base-Backbone interact. energy: -0.529
local terms energy: -117.784395
where:
bonds (distance) C4'-P energy: -19.032
bonds (distance) P-C4' energy: -20.288
flat angles C4'-P-C4' energy: -27.363
flat angles P-C4'-P energy: -14.374
tors. eta vs tors. theta energy: -36.728
Dist. restrs. and SS energy: 0.653 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 105
Temperature: 1.350000
Total energy: -443.209727 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -443.209727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -445.695877 (E_RNA)
where:
Base-Base interactions energy: -318.581
where: short stacking energy: -114.811
Base-Backbone interact. energy: -1.111
local terms energy: -126.004442
where:
bonds (distance) C4'-P energy: -24.690
bonds (distance) P-C4' energy: -22.742
flat angles C4'-P-C4' energy: -28.270
flat angles P-C4'-P energy: -18.313
tors. eta vs tors. theta energy: -31.990
Dist. restrs. and SS energy: 2.486 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 106
Temperature: 0.900000
Total energy: -565.388706 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.388706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.844869 (E_RNA)
where:
Base-Base interactions energy: -402.544
where: short stacking energy: -158.696
Base-Backbone interact. energy: -0.017
local terms energy: -163.284031
where:
bonds (distance) C4'-P energy: -28.829
bonds (distance) P-C4' energy: -29.078
flat angles C4'-P-C4' energy: -31.153
flat angles P-C4'-P energy: -23.605
tors. eta vs tors. theta energy: -50.619
Dist. restrs. and SS energy: 0.456 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 106
Temperature: 0.950000
Total energy: -553.971863 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.971863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.085984 (E_RNA)
where:
Base-Base interactions energy: -389.009
where: short stacking energy: -154.407
Base-Backbone interact. energy: -0.122
local terms energy: -164.955594
where:
bonds (distance) C4'-P energy: -32.264
bonds (distance) P-C4' energy: -28.987
flat angles C4'-P-C4' energy: -32.340
flat angles P-C4'-P energy: -23.654
tors. eta vs tors. theta energy: -47.710
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: 3, replica: 9
=====================================
Write number: 106
Temperature: 1.000000
Total energy: -548.593685 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.593685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.721657 (E_RNA)
where:
Base-Base interactions energy: -388.987
where: short stacking energy: -147.023
Base-Backbone interact. energy: -0.041
local terms energy: -159.693762
where:
bonds (distance) C4'-P energy: -23.555
bonds (distance) P-C4' energy: -31.197
flat angles C4'-P-C4' energy: -32.247
flat angles P-C4'-P energy: -23.671
tors. eta vs tors. theta energy: -49.025
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: 106
Temperature: 1.050000
Total energy: -542.041269 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.041269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.464758 (E_RNA)
where:
Base-Base interactions energy: -389.466
where: short stacking energy: -156.251
Base-Backbone interact. energy: -0.003
local terms energy: -152.995480
where:
bonds (distance) C4'-P energy: -20.883
bonds (distance) P-C4' energy: -30.897
flat angles C4'-P-C4' energy: -29.865
flat angles P-C4'-P energy: -23.454
tors. eta vs tors. theta energy: -47.897
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: 1
=====================================
Write number: 106
Temperature: 1.100000
Total energy: -521.927195 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.927195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.248071 (E_RNA)
where:
Base-Base interactions energy: -381.690
where: short stacking energy: -151.302
Base-Backbone interact. energy: -0.277
local terms energy: -140.281179
where:
bonds (distance) C4'-P energy: -20.285
bonds (distance) P-C4' energy: -24.939
flat angles C4'-P-C4' energy: -29.802
flat angles P-C4'-P energy: -23.547
tors. eta vs tors. theta energy: -41.709
Dist. restrs. and SS energy: 0.321 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 106
Temperature: 1.150000
Total energy: -475.048929 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -475.048929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -476.170496 (E_RNA)
where:
Base-Base interactions energy: -352.929
where: short stacking energy: -127.777
Base-Backbone interact. energy: -0.056
local terms energy: -123.185568
where:
bonds (distance) C4'-P energy: -24.884
bonds (distance) P-C4' energy: -27.353
flat angles C4'-P-C4' energy: -24.735
flat angles P-C4'-P energy: -11.542
tors. eta vs tors. theta energy: -34.673
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: 7, replica: 3
=====================================
Write number: 106
Temperature: 1.200000
Total energy: -463.621640 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -463.621640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -464.243449 (E_RNA)
where:
Base-Base interactions energy: -335.987
where: short stacking energy: -119.208
Base-Backbone interact. energy: 0.973
local terms energy: -129.229692
where:
bonds (distance) C4'-P energy: -24.713
bonds (distance) P-C4' energy: -25.743
flat angles C4'-P-C4' energy: -25.092
flat angles P-C4'-P energy: -22.053
tors. eta vs tors. theta energy: -31.629
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: 10
=====================================
Write number: 106
Temperature: 1.250000
Total energy: -439.387321 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -439.387321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -442.509267 (E_RNA)
where:
Base-Base interactions energy: -300.276
where: short stacking energy: -113.904
Base-Backbone interact. energy: -0.871
local terms energy: -141.362483
where:
bonds (distance) C4'-P energy: -25.683
bonds (distance) P-C4' energy: -35.054
flat angles C4'-P-C4' energy: -29.057
flat angles P-C4'-P energy: -18.387
tors. eta vs tors. theta energy: -33.182
Dist. restrs. and SS energy: 3.122 (S_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: 106
Temperature: 1.300000
Total energy: -445.184776 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -445.184776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -447.510947 (E_RNA)
where:
Base-Base interactions energy: -322.074
where: short stacking energy: -126.973
Base-Backbone interact. energy: -1.161
local terms energy: -124.275650
where:
bonds (distance) C4'-P energy: -28.182
bonds (distance) P-C4' energy: -21.867
flat angles C4'-P-C4' energy: -27.844
flat angles P-C4'-P energy: -11.715
tors. eta vs tors. theta energy: -34.667
Dist. restrs. and SS energy: 2.326 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 106
Temperature: 1.350000
Total energy: -432.211510 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -432.211510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -433.947814 (E_RNA)
where:
Base-Base interactions energy: -318.656
where: short stacking energy: -122.687
Base-Backbone interact. energy: 2.576
local terms energy: -117.868201
where:
bonds (distance) C4'-P energy: -12.034
bonds (distance) P-C4' energy: -22.723
flat angles C4'-P-C4' energy: -25.702
flat angles P-C4'-P energy: -21.980
tors. eta vs tors. theta energy: -35.430
Dist. restrs. and SS energy: 1.736 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 107
Temperature: 0.900000
Total energy: -561.344784 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.344784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.075240 (E_RNA)
where:
Base-Base interactions energy: -393.528
where: short stacking energy: -157.315
Base-Backbone interact. energy: -0.239
local terms energy: -168.307825
where:
bonds (distance) C4'-P energy: -29.150
bonds (distance) P-C4' energy: -28.245
flat angles C4'-P-C4' energy: -35.339
flat angles P-C4'-P energy: -25.418
tors. eta vs tors. theta energy: -50.156
Dist. restrs. and SS energy: 0.730 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 107
Temperature: 0.950000
Total energy: -552.695497 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.695497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.818111 (E_RNA)
where:
Base-Base interactions energy: -389.802
where: short stacking energy: -149.550
Base-Backbone interact. energy: -0.001
local terms energy: -163.015570
where:
bonds (distance) C4'-P energy: -28.094
bonds (distance) P-C4' energy: -28.430
flat angles C4'-P-C4' energy: -35.198
flat angles P-C4'-P energy: -23.354
tors. eta vs tors. theta energy: -47.939
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: 3, replica: 9
=====================================
Write number: 107
Temperature: 1.000000
Total energy: -555.462287 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.462287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.516859 (E_RNA)
where:
Base-Base interactions energy: -395.271
where: short stacking energy: -156.374
Base-Backbone interact. energy: -0.041
local terms energy: -160.205184
where:
bonds (distance) C4'-P energy: -25.197
bonds (distance) P-C4' energy: -27.585
flat angles C4'-P-C4' energy: -31.554
flat angles P-C4'-P energy: -25.957
tors. eta vs tors. theta energy: -49.912
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: 4, replica: 2
=====================================
Write number: 107
Temperature: 1.050000
Total energy: -542.215930 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.215930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.340676 (E_RNA)
where:
Base-Base interactions energy: -390.781
where: short stacking energy: -152.859
Base-Backbone interact. energy: -0.012
local terms energy: -151.547601
where:
bonds (distance) C4'-P energy: -25.646
bonds (distance) P-C4' energy: -31.809
flat angles C4'-P-C4' energy: -28.566
flat angles P-C4'-P energy: -20.183
tors. eta vs tors. theta energy: -45.343
Dist. restrs. and SS energy: 0.125 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 107
Temperature: 1.100000
Total energy: -516.339826 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.339826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.444464 (E_RNA)
where:
Base-Base interactions energy: -380.980
where: short stacking energy: -146.589
Base-Backbone interact. energy: -0.110
local terms energy: -136.282703
where:
bonds (distance) C4'-P energy: -26.220
bonds (distance) P-C4' energy: -21.604
flat angles C4'-P-C4' energy: -30.576
flat angles P-C4'-P energy: -13.794
tors. eta vs tors. theta energy: -44.089
Dist. restrs. and SS energy: 0.105 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.928 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 107
Temperature: 1.150000
Total energy: -462.403173 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -462.403173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -464.267344 (E_RNA)
where:
Base-Base interactions energy: -328.633
where: short stacking energy: -120.288
Base-Backbone interact. energy: -0.612
local terms energy: -135.022756
where:
bonds (distance) C4'-P energy: -23.010
bonds (distance) P-C4' energy: -26.091
flat angles C4'-P-C4' energy: -28.300
flat angles P-C4'-P energy: -22.941
tors. eta vs tors. theta energy: -34.681
Dist. restrs. and SS energy: 1.864 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 107
Temperature: 1.200000
Total energy: -461.574734 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -461.574734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -462.418703 (E_RNA)
where:
Base-Base interactions energy: -336.641
where: short stacking energy: -128.592
Base-Backbone interact. energy: -0.194
local terms energy: -125.583494
where:
bonds (distance) C4'-P energy: -26.790
bonds (distance) P-C4' energy: -24.021
flat angles C4'-P-C4' energy: -24.348
flat angles P-C4'-P energy: -13.515
tors. eta vs tors. theta energy: -36.910
Dist. restrs. and SS energy: 0.844 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 107
Temperature: 1.250000
Total energy: -460.408815 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -460.408815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -462.277860 (E_RNA)
where:
Base-Base interactions energy: -328.824
where: short stacking energy: -128.411
Base-Backbone interact. energy: -0.553
local terms energy: -132.900878
where:
bonds (distance) C4'-P energy: -24.523
bonds (distance) P-C4' energy: -26.830
flat angles C4'-P-C4' energy: -29.365
flat angles P-C4'-P energy: -17.976
tors. eta vs tors. theta energy: -34.206
Dist. restrs. and SS energy: 1.869 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 107
Temperature: 1.300000
Total energy: -426.538699 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -426.538699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -433.016359 (E_RNA)
where:
Base-Base interactions energy: -308.276
where: short stacking energy: -120.159
Base-Backbone interact. energy: -0.564
local terms energy: -124.176309
where:
bonds (distance) C4'-P energy: -19.930
bonds (distance) P-C4' energy: -22.184
flat angles C4'-P-C4' energy: -25.562
flat angles P-C4'-P energy: -20.849
tors. eta vs tors. theta energy: -35.652
Dist. restrs. and SS energy: 6.478 (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: 107
Temperature: 1.350000
Total energy: -434.674059 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -434.674059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -437.306111 (E_RNA)
where:
Base-Base interactions energy: -316.070
where: short stacking energy: -119.335
Base-Backbone interact. energy: -0.245
local terms energy: -120.991247
where:
bonds (distance) C4'-P energy: -14.777
bonds (distance) P-C4' energy: -22.446
flat angles C4'-P-C4' energy: -28.050
flat angles P-C4'-P energy: -21.013
tors. eta vs tors. theta energy: -34.706
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: 108
Temperature: 0.900000
Total energy: -557.651682 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.651682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.940469 (E_RNA)
where:
Base-Base interactions energy: -394.967
where: short stacking energy: -159.913
Base-Backbone interact. energy: -0.047
local terms energy: -162.926218
where:
bonds (distance) C4'-P energy: -31.635
bonds (distance) P-C4' energy: -26.338
flat angles C4'-P-C4' energy: -33.868
flat angles P-C4'-P energy: -22.926
tors. eta vs tors. theta energy: -48.159
Dist. restrs. and SS energy: 0.289 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 108
Temperature: 0.950000
Total energy: -555.405765 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.405765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.598569 (E_RNA)
where:
Base-Base interactions energy: -393.299
where: short stacking energy: -152.699
Base-Backbone interact. energy: -0.045
local terms energy: -162.254598
where:
bonds (distance) C4'-P energy: -31.062
bonds (distance) P-C4' energy: -30.204
flat angles C4'-P-C4' energy: -32.706
flat angles P-C4'-P energy: -21.852
tors. eta vs tors. theta energy: -46.431
Dist. restrs. and SS energy: 0.193 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 108
Temperature: 1.000000
Total energy: -551.016824 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.016824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.419887 (E_RNA)
where:
Base-Base interactions energy: -393.257
where: short stacking energy: -156.830
Base-Backbone interact. energy: -0.685
local terms energy: -157.478166
where:
bonds (distance) C4'-P energy: -27.160
bonds (distance) P-C4' energy: -29.584
flat angles C4'-P-C4' energy: -30.975
flat angles P-C4'-P energy: -24.347
tors. eta vs tors. theta energy: -45.413
Dist. restrs. and SS energy: 0.403 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 108
Temperature: 1.050000
Total energy: -529.695905 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.695905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.054362 (E_RNA)
where:
Base-Base interactions energy: -376.608
where: short stacking energy: -145.230
Base-Backbone interact. energy: -0.016
local terms energy: -153.430979
where:
bonds (distance) C4'-P energy: -30.144
bonds (distance) P-C4' energy: -23.254
flat angles C4'-P-C4' energy: -29.830
flat angles P-C4'-P energy: -24.409
tors. eta vs tors. theta energy: -45.795
Dist. restrs. and SS energy: 0.358 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 108
Temperature: 1.100000
Total energy: -463.972051 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -463.972051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -465.158084 (E_RNA)
where:
Base-Base interactions energy: -343.260
where: short stacking energy: -125.041
Base-Backbone interact. energy: 0.522
local terms energy: -122.950891
where:
bonds (distance) C4'-P energy: -20.748
bonds (distance) P-C4' energy: -28.332
flat angles C4'-P-C4' energy: -26.783
flat angles P-C4'-P energy: -17.612
tors. eta vs tors. theta energy: -29.475
Dist. restrs. and SS energy: 1.186 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.531 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 108
Temperature: 1.150000
Total energy: -501.029486 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.029486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.603865 (E_RNA)
where:
Base-Base interactions energy: -360.488
where: short stacking energy: -137.462
Base-Backbone interact. energy: -0.002
local terms energy: -141.113528
where:
bonds (distance) C4'-P energy: -22.515
bonds (distance) P-C4' energy: -23.020
flat angles C4'-P-C4' energy: -28.379
flat angles P-C4'-P energy: -22.842
tors. eta vs tors. theta energy: -44.358
Dist. restrs. and SS energy: 0.574 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 108
Temperature: 1.200000
Total energy: -456.946651 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -456.946651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -458.406618 (E_RNA)
where:
Base-Base interactions energy: -345.810
where: short stacking energy: -128.714
Base-Backbone interact. energy: 0.402
local terms energy: -112.998829
where:
bonds (distance) C4'-P energy: -18.165
bonds (distance) P-C4' energy: -21.757
flat angles C4'-P-C4' energy: -19.932
flat angles P-C4'-P energy: -16.407
tors. eta vs tors. theta energy: -36.738
Dist. restrs. and SS energy: 1.460 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 108
Temperature: 1.250000
Total energy: -436.184969 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -436.184969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -437.602181 (E_RNA)
where:
Base-Base interactions energy: -326.122
where: short stacking energy: -123.970
Base-Backbone interact. energy: 1.800
local terms energy: -113.280175
where:
bonds (distance) C4'-P energy: -12.777
bonds (distance) P-C4' energy: -30.538
flat angles C4'-P-C4' energy: -26.765
flat angles P-C4'-P energy: -14.123
tors. eta vs tors. theta energy: -29.077
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: 9, replica: 8
=====================================
Write number: 108
Temperature: 1.300000
Total energy: -430.756379 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -430.756379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -432.399603 (E_RNA)
where:
Base-Base interactions energy: -301.818
where: short stacking energy: -105.725
Base-Backbone interact. energy: 0.099
local terms energy: -132.076759
where:
bonds (distance) C4'-P energy: -25.183
bonds (distance) P-C4' energy: -27.204
flat angles C4'-P-C4' energy: -32.310
flat angles P-C4'-P energy: -16.037
tors. eta vs tors. theta energy: -31.342
Dist. restrs. and SS energy: 1.643 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.396 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 108
Temperature: 1.350000
Total energy: -405.139592 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -405.139592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -412.740502 (E_RNA)
where:
Base-Base interactions energy: -288.271
where: short stacking energy: -111.736
Base-Backbone interact. energy: 0.257
local terms energy: -124.727285
where:
bonds (distance) C4'-P energy: -24.483
bonds (distance) P-C4' energy: -30.915
flat angles C4'-P-C4' energy: -21.719
flat angles P-C4'-P energy: -15.752
tors. eta vs tors. theta energy: -31.858
Dist. restrs. and SS energy: 7.601 (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: 6
=====================================
Write number: 109
Temperature: 0.900000
Total energy: -564.478516 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -564.478516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -564.750521 (E_RNA)
where:
Base-Base interactions energy: -403.000
where: short stacking energy: -163.020
Base-Backbone interact. energy: -0.009
local terms energy: -161.741904
where:
bonds (distance) C4'-P energy: -26.815
bonds (distance) P-C4' energy: -31.129
flat angles C4'-P-C4' energy: -29.513
flat angles P-C4'-P energy: -24.360
tors. eta vs tors. theta energy: -49.925
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: 109
Temperature: 0.950000
Total energy: -550.813651 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.813651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.172838 (E_RNA)
where:
Base-Base interactions energy: -391.252
where: short stacking energy: -150.683
Base-Backbone interact. energy: 1.602
local terms energy: -161.522659
where:
bonds (distance) C4'-P energy: -28.402
bonds (distance) P-C4' energy: -29.573
flat angles C4'-P-C4' energy: -30.129
flat angles P-C4'-P energy: -26.412
tors. eta vs tors. theta energy: -47.006
Dist. restrs. and SS energy: 0.359 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 109
Temperature: 1.000000
Total energy: -550.207447 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.207447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.409927 (E_RNA)
where:
Base-Base interactions energy: -391.250
where: short stacking energy: -152.894
Base-Backbone interact. energy: -0.052
local terms energy: -159.107759
where:
bonds (distance) C4'-P energy: -23.462
bonds (distance) P-C4' energy: -32.375
flat angles C4'-P-C4' energy: -33.710
flat angles P-C4'-P energy: -18.070
tors. eta vs tors. theta energy: -51.490
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: 109
Temperature: 1.050000
Total energy: -539.370473 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.370473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.682607 (E_RNA)
where:
Base-Base interactions energy: -388.423
where: short stacking energy: -154.297
Base-Backbone interact. energy: -0.241
local terms energy: -151.018853
where:
bonds (distance) C4'-P energy: -26.589
bonds (distance) P-C4' energy: -28.655
flat angles C4'-P-C4' energy: -28.895
flat angles P-C4'-P energy: -18.491
tors. eta vs tors. theta energy: -48.389
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: 3
=====================================
Write number: 109
Temperature: 1.100000
Total energy: -466.915431 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -466.915431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -468.082639 (E_RNA)
where:
Base-Base interactions energy: -336.831
where: short stacking energy: -124.549
Base-Backbone interact. energy: -1.235
local terms energy: -130.016689
where:
bonds (distance) C4'-P energy: -25.003
bonds (distance) P-C4' energy: -25.071
flat angles C4'-P-C4' energy: -31.935
flat angles P-C4'-P energy: -16.738
tors. eta vs tors. theta energy: -31.269
Dist. restrs. and SS energy: 1.167 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 109
Temperature: 1.150000
Total energy: -518.432867 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.432867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.062090 (E_RNA)
where:
Base-Base interactions energy: -370.075
where: short stacking energy: -146.044
Base-Backbone interact. energy: -0.013
local terms energy: -148.974643
where:
bonds (distance) C4'-P energy: -24.800
bonds (distance) P-C4' energy: -30.245
flat angles C4'-P-C4' energy: -30.323
flat angles P-C4'-P energy: -18.862
tors. eta vs tors. theta energy: -44.745
Dist. restrs. and SS energy: 0.629 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 109
Temperature: 1.200000
Total energy: -467.396160 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -467.396160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -468.644516 (E_RNA)
where:
Base-Base interactions energy: -330.853
where: short stacking energy: -124.595
Base-Backbone interact. energy: -0.739
local terms energy: -137.052598
where:
bonds (distance) C4'-P energy: -26.669
bonds (distance) P-C4' energy: -24.435
flat angles C4'-P-C4' energy: -31.332
flat angles P-C4'-P energy: -22.425
tors. eta vs tors. theta energy: -32.191
Dist. restrs. and SS energy: 1.248 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 109
Temperature: 1.250000
Total energy: -466.642302 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -466.642302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -467.118410 (E_RNA)
where:
Base-Base interactions energy: -327.257
where: short stacking energy: -124.861
Base-Backbone interact. energy: 0.902
local terms energy: -140.762657
where:
bonds (distance) C4'-P energy: -29.323
bonds (distance) P-C4' energy: -27.503
flat angles C4'-P-C4' energy: -27.021
flat angles P-C4'-P energy: -22.234
tors. eta vs tors. theta energy: -34.681
Dist. restrs. and SS energy: 0.476 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 109
Temperature: 1.300000
Total energy: -440.157919 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -440.157919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -444.192832 (E_RNA)
where:
Base-Base interactions energy: -333.047
where: short stacking energy: -128.801
Base-Backbone interact. energy: -0.059
local terms energy: -111.086670
where:
bonds (distance) C4'-P energy: -21.984
bonds (distance) P-C4' energy: -28.343
flat angles C4'-P-C4' energy: -18.686
flat angles P-C4'-P energy: -5.434
tors. eta vs tors. theta energy: -36.639
Dist. restrs. and SS energy: 4.035 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 109
Temperature: 1.350000
Total energy: -413.271625 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -413.271625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -414.104113 (E_RNA)
where:
Base-Base interactions energy: -313.587
where: short stacking energy: -108.124
Base-Backbone interact. energy: 0.718
local terms energy: -101.234854
where:
bonds (distance) C4'-P energy: -17.185
bonds (distance) P-C4' energy: -14.266
flat angles C4'-P-C4' energy: -23.492
flat angles P-C4'-P energy: -16.761
tors. eta vs tors. theta energy: -29.531
Dist. restrs. and SS energy: 0.832 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 110
Temperature: 0.900000
Total energy: -563.205491 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.205491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.642310 (E_RNA)
where:
Base-Base interactions energy: -403.643
where: short stacking energy: -159.285
Base-Backbone interact. energy: -0.001
local terms energy: -159.998576
where:
bonds (distance) C4'-P energy: -31.156
bonds (distance) P-C4' energy: -29.012
flat angles C4'-P-C4' energy: -30.871
flat angles P-C4'-P energy: -17.795
tors. eta vs tors. theta energy: -51.165
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: 2
=====================================
Write number: 110
Temperature: 0.950000
Total energy: -555.466625 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.466625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.768597 (E_RNA)
where:
Base-Base interactions energy: -395.103
where: short stacking energy: -157.179
Base-Backbone interact. energy: 1.431
local terms energy: -162.096626
where:
bonds (distance) C4'-P energy: -23.204
bonds (distance) P-C4' energy: -30.446
flat angles C4'-P-C4' energy: -34.041
flat angles P-C4'-P energy: -25.670
tors. eta vs tors. theta energy: -48.736
Dist. restrs. and SS energy: 0.302 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 110
Temperature: 1.000000
Total energy: -546.310320 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.310320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.052209 (E_RNA)
where:
Base-Base interactions energy: -380.977
where: short stacking energy: -150.402
Base-Backbone interact. energy: -0.293
local terms energy: -165.782723
where:
bonds (distance) C4'-P energy: -25.936
bonds (distance) P-C4' energy: -32.226
flat angles C4'-P-C4' energy: -34.580
flat angles P-C4'-P energy: -22.166
tors. eta vs tors. theta energy: -50.875
Dist. restrs. and SS energy: 0.742 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 110
Temperature: 1.050000
Total energy: -538.480080 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.480080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.732871 (E_RNA)
where:
Base-Base interactions energy: -384.397
where: short stacking energy: -153.623
Base-Backbone interact. energy: -0.001
local terms energy: -154.334132
where:
bonds (distance) C4'-P energy: -27.335
bonds (distance) P-C4' energy: -26.193
flat angles C4'-P-C4' energy: -31.408
flat angles P-C4'-P energy: -23.602
tors. eta vs tors. theta energy: -45.796
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: 1
=====================================
Write number: 110
Temperature: 1.100000
Total energy: -530.307743 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.307743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.615720 (E_RNA)
where:
Base-Base interactions energy: -385.104
where: short stacking energy: -153.297
Base-Backbone interact. energy: -0.003
local terms energy: -145.508273
where:
bonds (distance) C4'-P energy: -26.470
bonds (distance) P-C4' energy: -23.831
flat angles C4'-P-C4' energy: -25.678
flat angles P-C4'-P energy: -20.681
tors. eta vs tors. theta energy: -48.849
Dist. restrs. and SS energy: 0.308 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 110
Temperature: 1.150000
Total energy: -475.112179 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -475.112179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -479.625859 (E_RNA)
where:
Base-Base interactions energy: -352.123
where: short stacking energy: -128.686
Base-Backbone interact. energy: -2.792
local terms energy: -124.710928
where:
bonds (distance) C4'-P energy: -18.439
bonds (distance) P-C4' energy: -22.318
flat angles C4'-P-C4' energy: -31.310
flat angles P-C4'-P energy: -19.057
tors. eta vs tors. theta energy: -33.586
Dist. restrs. and SS energy: 4.514 (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: 7
=====================================
Write number: 110
Temperature: 1.200000
Total energy: -477.179309 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -477.179309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -477.964234 (E_RNA)
where:
Base-Base interactions energy: -354.024
where: short stacking energy: -135.159
Base-Backbone interact. energy: -0.066
local terms energy: -123.875130
where:
bonds (distance) C4'-P energy: -21.944
bonds (distance) P-C4' energy: -25.530
flat angles C4'-P-C4' energy: -25.708
flat angles P-C4'-P energy: -17.474
tors. eta vs tors. theta energy: -33.219
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: 8, replica: 8
=====================================
Write number: 110
Temperature: 1.250000
Total energy: -461.185767 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -461.185767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -461.540654 (E_RNA)
where:
Base-Base interactions energy: -334.353
where: short stacking energy: -120.519
Base-Backbone interact. energy: 0.437
local terms energy: -127.624508
where:
bonds (distance) C4'-P energy: -22.861
bonds (distance) P-C4' energy: -33.975
flat angles C4'-P-C4' energy: -26.547
flat angles P-C4'-P energy: -14.263
tors. eta vs tors. theta energy: -29.978
Dist. restrs. and SS energy: 0.355 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 110
Temperature: 1.300000
Total energy: -423.820207 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -423.820207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -425.478886 (E_RNA)
where:
Base-Base interactions energy: -319.315
where: short stacking energy: -117.562
Base-Backbone interact. energy: -0.315
local terms energy: -105.849161
where:
bonds (distance) C4'-P energy: -25.016
bonds (distance) P-C4' energy: -13.694
flat angles C4'-P-C4' energy: -25.255
flat angles P-C4'-P energy: -12.320
tors. eta vs tors. theta energy: -29.564
Dist. restrs. and SS energy: 1.659 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 110
Temperature: 1.350000
Total energy: -423.631509 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -423.631509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -425.358019 (E_RNA)
where:
Base-Base interactions energy: -303.848
where: short stacking energy: -103.183
Base-Backbone interact. energy: -0.299
local terms energy: -121.211451
where:
bonds (distance) C4'-P energy: -23.769
bonds (distance) P-C4' energy: -27.825
flat angles C4'-P-C4' energy: -18.849
flat angles P-C4'-P energy: -16.080
tors. eta vs tors. theta energy: -34.689
Dist. restrs. and SS energy: 1.727 (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: 6
=====================================
Write number: 111
Temperature: 0.900000
Total energy: -566.619252 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -566.619252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -566.703332 (E_RNA)
where:
Base-Base interactions energy: -401.792
where: short stacking energy: -156.464
Base-Backbone interact. energy: -0.003
local terms energy: -164.908435
where:
bonds (distance) C4'-P energy: -30.627
bonds (distance) P-C4' energy: -26.881
flat angles C4'-P-C4' energy: -33.950
flat angles P-C4'-P energy: -26.315
tors. eta vs tors. theta energy: -47.136
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: 2, replica: 4
=====================================
Write number: 111
Temperature: 0.950000
Total energy: -548.895462 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.895462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.065282 (E_RNA)
where:
Base-Base interactions energy: -388.118
where: short stacking energy: -152.870
Base-Backbone interact. energy: -0.073
local terms energy: -160.874340
where:
bonds (distance) C4'-P energy: -31.667
bonds (distance) P-C4' energy: -27.710
flat angles C4'-P-C4' energy: -32.546
flat angles P-C4'-P energy: -21.798
tors. eta vs tors. theta energy: -47.153
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: 3, replica: 2
=====================================
Write number: 111
Temperature: 1.000000
Total energy: -544.534035 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.534035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.027003 (E_RNA)
where:
Base-Base interactions energy: -384.947
where: short stacking energy: -155.773
Base-Backbone interact. energy: -0.297
local terms energy: -159.783392
where:
bonds (distance) C4'-P energy: -31.267
bonds (distance) P-C4' energy: -25.947
flat angles C4'-P-C4' energy: -32.408
flat angles P-C4'-P energy: -21.462
tors. eta vs tors. theta energy: -48.699
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: 111
Temperature: 1.050000
Total energy: -540.981756 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.981756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.190974 (E_RNA)
where:
Base-Base interactions energy: -390.307
where: short stacking energy: -157.411
Base-Backbone interact. energy: -0.009
local terms energy: -150.875038
where:
bonds (distance) C4'-P energy: -26.125
bonds (distance) P-C4' energy: -26.384
flat angles C4'-P-C4' energy: -29.956
flat angles P-C4'-P energy: -20.156
tors. eta vs tors. theta energy: -48.254
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: 9
=====================================
Write number: 111
Temperature: 1.100000
Total energy: -532.908917 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.908917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.520556 (E_RNA)
where:
Base-Base interactions energy: -383.632
where: short stacking energy: -154.870
Base-Backbone interact. energy: -0.240
local terms energy: -149.649207
where:
bonds (distance) C4'-P energy: -18.932
bonds (distance) P-C4' energy: -30.064
flat angles C4'-P-C4' energy: -28.666
flat angles P-C4'-P energy: -25.227
tors. eta vs tors. theta energy: -46.760
Dist. restrs. and SS energy: 0.612 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 111
Temperature: 1.150000
Total energy: -476.428422 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -476.428422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -477.388772 (E_RNA)
where:
Base-Base interactions energy: -343.448
where: short stacking energy: -127.881
Base-Backbone interact. energy: 0.307
local terms energy: -134.248062
where:
bonds (distance) C4'-P energy: -28.273
bonds (distance) P-C4' energy: -30.851
flat angles C4'-P-C4' energy: -25.041
flat angles P-C4'-P energy: -18.706
tors. eta vs tors. theta energy: -31.377
Dist. restrs. and SS energy: 0.960 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 111
Temperature: 1.200000
Total energy: -466.720582 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -466.720582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -468.278945 (E_RNA)
where:
Base-Base interactions energy: -330.188
where: short stacking energy: -121.907
Base-Backbone interact. energy: 3.304
local terms energy: -141.394703
where:
bonds (distance) C4'-P energy: -27.088
bonds (distance) P-C4' energy: -29.962
flat angles C4'-P-C4' energy: -30.954
flat angles P-C4'-P energy: -17.830
tors. eta vs tors. theta energy: -35.560
Dist. restrs. and SS energy: 1.558 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 111
Temperature: 1.250000
Total energy: -446.408889 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -446.408889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -450.096450 (E_RNA)
where:
Base-Base interactions energy: -317.141
where: short stacking energy: -114.199
Base-Backbone interact. energy: 0.055
local terms energy: -133.567193
where:
bonds (distance) C4'-P energy: -25.000
bonds (distance) P-C4' energy: -30.034
flat angles C4'-P-C4' energy: -28.959
flat angles P-C4'-P energy: -17.979
tors. eta vs tors. theta energy: -31.595
Dist. restrs. and SS energy: 3.688 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.556 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 111
Temperature: 1.300000
Total energy: -443.257465 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -443.257465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -448.533621 (E_RNA)
where:
Base-Base interactions energy: -316.798
where: short stacking energy: -121.845
Base-Backbone interact. energy: 1.104
local terms energy: -132.839736
where:
bonds (distance) C4'-P energy: -24.331
bonds (distance) P-C4' energy: -26.878
flat angles C4'-P-C4' energy: -22.440
flat angles P-C4'-P energy: -21.806
tors. eta vs tors. theta energy: -37.385
Dist. restrs. and SS energy: 5.276 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 111
Temperature: 1.350000
Total energy: -406.430358 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -406.430358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -414.220516 (E_RNA)
where:
Base-Base interactions energy: -304.998
where: short stacking energy: -116.630
Base-Backbone interact. energy: 0.875
local terms energy: -110.098277
where:
bonds (distance) C4'-P energy: -22.112
bonds (distance) P-C4' energy: -21.301
flat angles C4'-P-C4' energy: -19.953
flat angles P-C4'-P energy: -10.894
tors. eta vs tors. theta energy: -35.838
Dist. restrs. and SS energy: 7.790 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 112
Temperature: 0.900000
Total energy: -550.964834 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.964834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.265095 (E_RNA)
where:
Base-Base interactions energy: -393.772
where: short stacking energy: -155.653
Base-Backbone interact. energy: -0.001
local terms energy: -157.491611
where:
bonds (distance) C4'-P energy: -20.600
bonds (distance) P-C4' energy: -28.527
flat angles C4'-P-C4' energy: -34.206
flat angles P-C4'-P energy: -26.723
tors. eta vs tors. theta energy: -47.436
Dist. restrs. and SS energy: 0.300 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 112
Temperature: 0.950000
Total energy: -550.016613 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.016613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.284412 (E_RNA)
where:
Base-Base interactions energy: -391.827
where: short stacking energy: -157.874
Base-Backbone interact. energy: -0.003
local terms energy: -158.455048
where:
bonds (distance) C4'-P energy: -29.095
bonds (distance) P-C4' energy: -29.400
flat angles C4'-P-C4' energy: -30.941
flat angles P-C4'-P energy: -24.339
tors. eta vs tors. theta energy: -44.680
Dist. restrs. and SS energy: 0.268 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 112
Temperature: 1.000000
Total energy: -530.396244 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.396244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.591659 (E_RNA)
where:
Base-Base interactions energy: -384.081
where: short stacking energy: -145.479
Base-Backbone interact. energy: -0.131
local terms energy: -147.800997
where:
bonds (distance) C4'-P energy: -24.157
bonds (distance) P-C4' energy: -32.603
flat angles C4'-P-C4' energy: -31.129
flat angles P-C4'-P energy: -16.781
tors. eta vs tors. theta energy: -43.132
Dist. restrs. and SS energy: 0.195 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.422 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 112
Temperature: 1.050000
Total energy: -539.648293 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.648293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.729404 (E_RNA)
where:
Base-Base interactions energy: -390.466
where: short stacking energy: -155.327
Base-Backbone interact. energy: -0.246
local terms energy: -149.017155
where:
bonds (distance) C4'-P energy: -23.832
bonds (distance) P-C4' energy: -29.736
flat angles C4'-P-C4' energy: -28.762
flat angles P-C4'-P energy: -21.337
tors. eta vs tors. theta energy: -45.351
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: 5, replica: 7
=====================================
Write number: 112
Temperature: 1.100000
Total energy: -483.955741 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -483.955741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -484.577690 (E_RNA)
where:
Base-Base interactions energy: -341.183
where: short stacking energy: -129.420
Base-Backbone interact. energy: 1.519
local terms energy: -144.914508
where:
bonds (distance) C4'-P energy: -26.099
bonds (distance) P-C4' energy: -29.507
flat angles C4'-P-C4' energy: -33.476
flat angles P-C4'-P energy: -20.552
tors. eta vs tors. theta energy: -35.281
Dist. restrs. and SS energy: 0.622 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 112
Temperature: 1.150000
Total energy: -521.154819 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.154819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.670073 (E_RNA)
where:
Base-Base interactions energy: -373.421
where: short stacking energy: -146.355
Base-Backbone interact. energy: -0.045
local terms energy: -148.203712
where:
bonds (distance) C4'-P energy: -25.304
bonds (distance) P-C4' energy: -27.676
flat angles C4'-P-C4' energy: -30.922
flat angles P-C4'-P energy: -18.213
tors. eta vs tors. theta energy: -46.089
Dist. restrs. and SS energy: 0.515 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 112
Temperature: 1.200000
Total energy: -436.627056 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -436.627056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -444.619376 (E_RNA)
where:
Base-Base interactions energy: -310.130
where: short stacking energy: -115.722
Base-Backbone interact. energy: -1.176
local terms energy: -133.313459
where:
bonds (distance) C4'-P energy: -26.623
bonds (distance) P-C4' energy: -25.377
flat angles C4'-P-C4' energy: -33.161
flat angles P-C4'-P energy: -17.244
tors. eta vs tors. theta energy: -30.909
Dist. restrs. and SS energy: 7.992 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 112
Temperature: 1.250000
Total energy: -460.628269 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -460.628269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -460.917621 (E_RNA)
where:
Base-Base interactions energy: -330.344
where: short stacking energy: -120.340
Base-Backbone interact. energy: 2.899
local terms energy: -133.472036
where:
bonds (distance) C4'-P energy: -23.548
bonds (distance) P-C4' energy: -24.925
flat angles C4'-P-C4' energy: -27.710
flat angles P-C4'-P energy: -21.930
tors. eta vs tors. theta energy: -35.360
Dist. restrs. and SS energy: 0.289 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 112
Temperature: 1.300000
Total energy: -458.617205 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -458.617205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -462.692102 (E_RNA)
where:
Base-Base interactions energy: -337.065
where: short stacking energy: -126.308
Base-Backbone interact. energy: 0.064
local terms energy: -125.690925
where:
bonds (distance) C4'-P energy: -23.768
bonds (distance) P-C4' energy: -20.525
flat angles C4'-P-C4' energy: -26.773
flat angles P-C4'-P energy: -19.434
tors. eta vs tors. theta energy: -35.191
Dist. restrs. and SS energy: 4.075 (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: 5
=====================================
Write number: 112
Temperature: 1.350000
Total energy: -364.015154 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -364.015154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -369.703765 (E_RNA)
where:
Base-Base interactions energy: -276.721
where: short stacking energy: -104.763
Base-Backbone interact. energy: -0.911
local terms energy: -92.071821
where:
bonds (distance) C4'-P energy: -12.012
bonds (distance) P-C4' energy: -19.111
flat angles C4'-P-C4' energy: -17.861
flat angles P-C4'-P energy: -12.059
tors. eta vs tors. theta energy: -31.028
Dist. restrs. and SS energy: 5.689 (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: 4
=====================================
Write number: 113
Temperature: 0.900000
Total energy: -549.166348 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.166348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.381389 (E_RNA)
where:
Base-Base interactions energy: -389.234
where: short stacking energy: -150.916
Base-Backbone interact. energy: -0.129
local terms energy: -160.018012
where:
bonds (distance) C4'-P energy: -24.982
bonds (distance) P-C4' energy: -33.602
flat angles C4'-P-C4' energy: -31.997
flat angles P-C4'-P energy: -24.994
tors. eta vs tors. theta energy: -44.444
Dist. restrs. and SS energy: 0.215 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 113
Temperature: 0.950000
Total energy: -543.601537 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.601537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.896138 (E_RNA)
where:
Base-Base interactions energy: -389.791
where: short stacking energy: -152.421
Base-Backbone interact. energy: -0.045
local terms energy: -154.060381
where:
bonds (distance) C4'-P energy: -23.309
bonds (distance) P-C4' energy: -31.191
flat angles C4'-P-C4' energy: -29.211
flat angles P-C4'-P energy: -24.209
tors. eta vs tors. theta energy: -46.140
Dist. restrs. and SS energy: 0.295 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 113
Temperature: 1.000000
Total energy: -560.402953 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.402953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.448366 (E_RNA)
where:
Base-Base interactions energy: -395.990
where: short stacking energy: -152.970
Base-Backbone interact. energy: -0.002
local terms energy: -164.456181
where:
bonds (distance) C4'-P energy: -27.975
bonds (distance) P-C4' energy: -32.844
flat angles C4'-P-C4' energy: -30.972
flat angles P-C4'-P energy: -24.044
tors. eta vs tors. theta energy: -48.620
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: 2
=====================================
Write number: 113
Temperature: 1.050000
Total energy: -537.678590 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.678590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.950886 (E_RNA)
where:
Base-Base interactions energy: -388.446
where: short stacking energy: -150.489
Base-Backbone interact. energy: -0.014
local terms energy: -149.491287
where:
bonds (distance) C4'-P energy: -27.473
bonds (distance) P-C4' energy: -25.336
flat angles C4'-P-C4' energy: -30.943
flat angles P-C4'-P energy: -21.763
tors. eta vs tors. theta energy: -43.977
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: 113
Temperature: 1.100000
Total energy: -495.047546 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -495.047546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -495.488966 (E_RNA)
where:
Base-Base interactions energy: -354.098
where: short stacking energy: -129.929
Base-Backbone interact. energy: -0.071
local terms energy: -141.320095
where:
bonds (distance) C4'-P energy: -22.509
bonds (distance) P-C4' energy: -27.522
flat angles C4'-P-C4' energy: -31.818
flat angles P-C4'-P energy: -22.942
tors. eta vs tors. theta energy: -36.529
Dist. restrs. and SS energy: 0.441 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 113
Temperature: 1.150000
Total energy: -521.453458 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.453458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.744312 (E_RNA)
where:
Base-Base interactions energy: -372.585
where: short stacking energy: -139.943
Base-Backbone interact. energy: -0.001
local terms energy: -149.158731
where:
bonds (distance) C4'-P energy: -28.070
bonds (distance) P-C4' energy: -25.609
flat angles C4'-P-C4' energy: -28.580
flat angles P-C4'-P energy: -23.420
tors. eta vs tors. theta energy: -43.479
Dist. restrs. and SS energy: 0.291 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 113
Temperature: 1.200000
Total energy: -438.572334 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -438.572334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -440.784456 (E_RNA)
where:
Base-Base interactions energy: -311.135
where: short stacking energy: -124.835
Base-Backbone interact. energy: 2.310
local terms energy: -134.929579
where:
bonds (distance) C4'-P energy: -26.715
bonds (distance) P-C4' energy: -27.107
flat angles C4'-P-C4' energy: -26.834
flat angles P-C4'-P energy: -20.617
tors. eta vs tors. theta energy: -33.657
Dist. restrs. and SS energy: 2.212 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.970 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 113
Temperature: 1.250000
Total energy: -444.210485 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -444.210485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -444.862564 (E_RNA)
where:
Base-Base interactions energy: -320.355
where: short stacking energy: -116.065
Base-Backbone interact. energy: 1.142
local terms energy: -125.649361
where:
bonds (distance) C4'-P energy: -20.898
bonds (distance) P-C4' energy: -23.896
flat angles C4'-P-C4' energy: -27.195
flat angles P-C4'-P energy: -18.557
tors. eta vs tors. theta energy: -35.103
Dist. restrs. and SS energy: 0.652 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 113
Temperature: 1.300000
Total energy: -442.195961 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -442.195961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -447.628268 (E_RNA)
where:
Base-Base interactions energy: -321.906
where: short stacking energy: -121.519
Base-Backbone interact. energy: -0.243
local terms energy: -126.219860
where:
bonds (distance) C4'-P energy: -23.319
bonds (distance) P-C4' energy: -26.905
flat angles C4'-P-C4' energy: -27.241
flat angles P-C4'-P energy: -14.817
tors. eta vs tors. theta energy: -33.938
Dist. restrs. and SS energy: 5.432 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.741 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 113
Temperature: 1.350000
Total energy: -397.771983 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -397.771983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -402.464779 (E_RNA)
where:
Base-Base interactions energy: -282.427
where: short stacking energy: -110.849
Base-Backbone interact. energy: -1.115
local terms energy: -118.923713
where:
bonds (distance) C4'-P energy: -20.997
bonds (distance) P-C4' energy: -27.896
flat angles C4'-P-C4' energy: -15.599
flat angles P-C4'-P energy: -18.926
tors. eta vs tors. theta energy: -35.506
Dist. restrs. and SS energy: 4.693 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 114
Temperature: 0.900000
Total energy: -545.112119 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.112119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.463947 (E_RNA)
where:
Base-Base interactions energy: -382.326
where: short stacking energy: -145.887
Base-Backbone interact. energy: -0.322
local terms energy: -162.863508
where:
bonds (distance) C4'-P energy: -31.286
bonds (distance) P-C4' energy: -29.981
flat angles C4'-P-C4' energy: -33.244
flat angles P-C4'-P energy: -23.372
tors. eta vs tors. theta energy: -44.981
Dist. restrs. and SS energy: 0.352 (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: 4
=====================================
Write number: 114
Temperature: 0.950000
Total energy: -539.224618 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.224618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.747517 (E_RNA)
where:
Base-Base interactions energy: -395.758
where: short stacking energy: -153.578
Base-Backbone interact. energy: -0.011
local terms energy: -143.978335
where:
bonds (distance) C4'-P energy: -18.969
bonds (distance) P-C4' energy: -31.642
flat angles C4'-P-C4' energy: -29.900
flat angles P-C4'-P energy: -19.758
tors. eta vs tors. theta energy: -43.708
Dist. restrs. and SS energy: 0.523 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 114
Temperature: 1.000000
Total energy: -534.524055 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.524055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.868958 (E_RNA)
where:
Base-Base interactions energy: -378.217
where: short stacking energy: -149.718
Base-Backbone interact. energy: -0.002
local terms energy: -156.649379
where:
bonds (distance) C4'-P energy: -21.321
bonds (distance) P-C4' energy: -26.008
flat angles C4'-P-C4' energy: -35.543
flat angles P-C4'-P energy: -25.589
tors. eta vs tors. theta energy: -48.188
Dist. restrs. and SS energy: 0.345 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 114
Temperature: 1.050000
Total energy: -540.360674 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.360674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.810672 (E_RNA)
where:
Base-Base interactions energy: -385.152
where: short stacking energy: -148.321
Base-Backbone interact. energy: -0.001
local terms energy: -155.657624
where:
bonds (distance) C4'-P energy: -25.841
bonds (distance) P-C4' energy: -25.520
flat angles C4'-P-C4' energy: -31.762
flat angles P-C4'-P energy: -24.177
tors. eta vs tors. theta energy: -48.358
Dist. restrs. and SS energy: 0.450 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 114
Temperature: 1.100000
Total energy: -527.648823 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.648823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.813643 (E_RNA)
where:
Base-Base interactions energy: -382.021
where: short stacking energy: -153.376
Base-Backbone interact. energy: -0.364
local terms energy: -145.428258
where:
bonds (distance) C4'-P energy: -25.099
bonds (distance) P-C4' energy: -23.473
flat angles C4'-P-C4' energy: -28.119
flat angles P-C4'-P energy: -22.293
tors. eta vs tors. theta energy: -46.445
Dist. restrs. and SS energy: 0.165 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 114
Temperature: 1.150000
Total energy: -493.825562 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -493.825562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -494.576437 (E_RNA)
where:
Base-Base interactions energy: -352.321
where: short stacking energy: -126.212
Base-Backbone interact. energy: 0.141
local terms energy: -142.396317
where:
bonds (distance) C4'-P energy: -22.873
bonds (distance) P-C4' energy: -28.270
flat angles C4'-P-C4' energy: -32.939
flat angles P-C4'-P energy: -23.070
tors. eta vs tors. theta energy: -35.244
Dist. restrs. and SS energy: 0.751 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 114
Temperature: 1.200000
Total energy: -442.747690 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -442.747690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -444.035396 (E_RNA)
where:
Base-Base interactions energy: -317.755
where: short stacking energy: -121.670
Base-Backbone interact. energy: 0.870
local terms energy: -127.150632
where:
bonds (distance) C4'-P energy: -23.742
bonds (distance) P-C4' energy: -23.980
flat angles C4'-P-C4' energy: -30.986
flat angles P-C4'-P energy: -14.487
tors. eta vs tors. theta energy: -33.955
Dist. restrs. and SS energy: 1.288 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 114
Temperature: 1.250000
Total energy: -419.323371 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -419.323371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -427.117195 (E_RNA)
where:
Base-Base interactions energy: -304.609
where: short stacking energy: -116.883
Base-Backbone interact. energy: 1.355
local terms energy: -126.673330
where:
bonds (distance) C4'-P energy: -26.831
bonds (distance) P-C4' energy: -26.911
flat angles C4'-P-C4' energy: -28.597
flat angles P-C4'-P energy: -13.100
tors. eta vs tors. theta energy: -31.233
Dist. restrs. and SS energy: 7.794 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.810 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 114
Temperature: 1.300000
Total energy: -427.144958 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -427.144958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -427.997143 (E_RNA)
where:
Base-Base interactions energy: -316.208
where: short stacking energy: -116.596
Base-Backbone interact. energy: 1.716
local terms energy: -114.747288
where:
bonds (distance) C4'-P energy: -14.207
bonds (distance) P-C4' energy: -23.920
flat angles C4'-P-C4' energy: -24.653
flat angles P-C4'-P energy: -19.720
tors. eta vs tors. theta energy: -32.248
Dist. restrs. and SS energy: 0.852 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.243 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 114
Temperature: 1.350000
Total energy: -400.332955 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -400.332955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -406.751126 (E_RNA)
where:
Base-Base interactions energy: -294.045
where: short stacking energy: -102.064
Base-Backbone interact. energy: -0.441
local terms energy: -112.265328
where:
bonds (distance) C4'-P energy: -19.507
bonds (distance) P-C4' energy: -17.847
flat angles C4'-P-C4' energy: -26.915
flat angles P-C4'-P energy: -15.018
tors. eta vs tors. theta energy: -32.979
Dist. restrs. and SS energy: 6.418 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 115
Temperature: 0.900000
Total energy: -568.031030 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -568.031030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -568.194450 (E_RNA)
where:
Base-Base interactions energy: -402.945
where: short stacking energy: -164.041
Base-Backbone interact. energy: -0.018
local terms energy: -165.232368
where:
bonds (distance) C4'-P energy: -30.801
bonds (distance) P-C4' energy: -29.713
flat angles C4'-P-C4' energy: -31.200
flat angles P-C4'-P energy: -24.414
tors. eta vs tors. theta energy: -49.104
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: 2
=====================================
Write number: 115
Temperature: 0.950000
Total energy: -551.877572 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.877572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.126701 (E_RNA)
where:
Base-Base interactions energy: -400.847
where: short stacking energy: -158.794
Base-Backbone interact. energy: -0.240
local terms energy: -151.040101
where:
bonds (distance) C4'-P energy: -24.215
bonds (distance) P-C4' energy: -31.813
flat angles C4'-P-C4' energy: -27.489
flat angles P-C4'-P energy: -18.887
tors. eta vs tors. theta energy: -48.636
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: 4
=====================================
Write number: 115
Temperature: 1.000000
Total energy: -530.735532 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.735532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.978046 (E_RNA)
where:
Base-Base interactions energy: -370.562
where: short stacking energy: -140.455
Base-Backbone interact. energy: -0.003
local terms energy: -160.413356
where:
bonds (distance) C4'-P energy: -28.872
bonds (distance) P-C4' energy: -29.442
flat angles C4'-P-C4' energy: -32.543
flat angles P-C4'-P energy: -23.834
tors. eta vs tors. theta energy: -45.723
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: 6
=====================================
Write number: 115
Temperature: 1.050000
Total energy: -540.075225 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.075225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.315604 (E_RNA)
where:
Base-Base interactions energy: -390.137
where: short stacking energy: -153.356
Base-Backbone interact. energy: -0.001
local terms energy: -150.178360
where:
bonds (distance) C4'-P energy: -21.259
bonds (distance) P-C4' energy: -30.915
flat angles C4'-P-C4' energy: -30.300
flat angles P-C4'-P energy: -21.446
tors. eta vs tors. theta energy: -46.258
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: 5, replica: 9
=====================================
Write number: 115
Temperature: 1.100000
Total energy: -528.788315 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.788315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.599105 (E_RNA)
where:
Base-Base interactions energy: -383.171
where: short stacking energy: -154.786
Base-Backbone interact. energy: -0.310
local terms energy: -146.118119
where:
bonds (distance) C4'-P energy: -25.761
bonds (distance) P-C4' energy: -28.263
flat angles C4'-P-C4' energy: -27.347
flat angles P-C4'-P energy: -17.551
tors. eta vs tors. theta energy: -47.197
Dist. restrs. and SS energy: 0.811 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 115
Temperature: 1.150000
Total energy: -473.286306 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -473.286306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -474.296908 (E_RNA)
where:
Base-Base interactions energy: -351.367
where: short stacking energy: -135.971
Base-Backbone interact. energy: -0.213
local terms energy: -122.717093
where:
bonds (distance) C4'-P energy: -11.598
bonds (distance) P-C4' energy: -27.896
flat angles C4'-P-C4' energy: -26.368
flat angles P-C4'-P energy: -23.605
tors. eta vs tors. theta energy: -33.250
Dist. restrs. and SS energy: 1.011 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 115
Temperature: 1.200000
Total energy: -445.893916 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -445.893916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -448.949809 (E_RNA)
where:
Base-Base interactions energy: -323.130
where: short stacking energy: -120.513
Base-Backbone interact. energy: 0.462
local terms energy: -126.282555
where:
bonds (distance) C4'-P energy: -22.422
bonds (distance) P-C4' energy: -23.868
flat angles C4'-P-C4' energy: -26.797
flat angles P-C4'-P energy: -19.280
tors. eta vs tors. theta energy: -33.916
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: 8, replica: 8
=====================================
Write number: 115
Temperature: 1.250000
Total energy: -437.022301 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -437.022301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -440.051391 (E_RNA)
where:
Base-Base interactions energy: -329.216
where: short stacking energy: -121.092
Base-Backbone interact. energy: 0.515
local terms energy: -111.350383
where:
bonds (distance) C4'-P energy: -18.100
bonds (distance) P-C4' energy: -23.257
flat angles C4'-P-C4' energy: -21.386
flat angles P-C4'-P energy: -15.686
tors. eta vs tors. theta energy: -32.921
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: 9, replica: 10
=====================================
Write number: 115
Temperature: 1.300000
Total energy: -406.727869 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -406.727869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -411.641308 (E_RNA)
where:
Base-Base interactions energy: -299.693
where: short stacking energy: -108.024
Base-Backbone interact. energy: -0.604
local terms energy: -111.805488
where:
bonds (distance) C4'-P energy: -21.800
bonds (distance) P-C4' energy: -21.495
flat angles C4'-P-C4' energy: -21.248
flat angles P-C4'-P energy: -16.981
tors. eta vs tors. theta energy: -30.281
Dist. restrs. and SS energy: 4.913 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.462 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 115
Temperature: 1.350000
Total energy: -432.576075 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -432.576075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -433.209833 (E_RNA)
where:
Base-Base interactions energy: -322.831
where: short stacking energy: -119.722
Base-Backbone interact. energy: 2.791
local terms energy: -113.169835
where:
bonds (distance) C4'-P energy: -16.308
bonds (distance) P-C4' energy: -26.357
flat angles C4'-P-C4' energy: -21.491
flat angles P-C4'-P energy: -13.494
tors. eta vs tors. theta energy: -35.520
Dist. restrs. and SS energy: 0.634 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 116
Temperature: 0.900000
Total energy: -565.451965 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.451965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.665646 (E_RNA)
where:
Base-Base interactions energy: -395.472
where: short stacking energy: -154.412
Base-Backbone interact. energy: -0.185
local terms energy: -170.007909
where:
bonds (distance) C4'-P energy: -31.811
bonds (distance) P-C4' energy: -29.475
flat angles C4'-P-C4' energy: -31.946
flat angles P-C4'-P energy: -29.029
tors. eta vs tors. theta energy: -47.747
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: 116
Temperature: 0.950000
Total energy: -545.474428 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.474428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.619161 (E_RNA)
where:
Base-Base interactions energy: -397.782
where: short stacking energy: -158.552
Base-Backbone interact. energy: -0.030
local terms energy: -147.807076
where:
bonds (distance) C4'-P energy: -23.126
bonds (distance) P-C4' energy: -24.589
flat angles C4'-P-C4' energy: -30.236
flat angles P-C4'-P energy: -22.828
tors. eta vs tors. theta energy: -47.028
Dist. restrs. and SS energy: 0.145 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 116
Temperature: 1.000000
Total energy: -539.719109 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.719109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.908289 (E_RNA)
where:
Base-Base interactions energy: -389.991
where: short stacking energy: -152.673
Base-Backbone interact. energy: -0.050
local terms energy: -149.867080
where:
bonds (distance) C4'-P energy: -23.681
bonds (distance) P-C4' energy: -28.729
flat angles C4'-P-C4' energy: -32.501
flat angles P-C4'-P energy: -20.969
tors. eta vs tors. theta energy: -43.987
Dist. restrs. and SS energy: 0.189 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 116
Temperature: 1.050000
Total energy: -543.874152 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.874152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.134405 (E_RNA)
where:
Base-Base interactions energy: -385.261
where: short stacking energy: -152.225
Base-Backbone interact. energy: -0.589
local terms energy: -158.310742
where:
bonds (distance) C4'-P energy: -27.231
bonds (distance) P-C4' energy: -26.906
flat angles C4'-P-C4' energy: -33.630
flat angles P-C4'-P energy: -24.266
tors. eta vs tors. theta energy: -46.277
Dist. restrs. and SS energy: 0.260 (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: 116
Temperature: 1.100000
Total energy: -523.518540 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.518540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.743871 (E_RNA)
where:
Base-Base interactions energy: -385.304
where: short stacking energy: -156.677
Base-Backbone interact. energy: -0.038
local terms energy: -138.401232
where:
bonds (distance) C4'-P energy: -19.572
bonds (distance) P-C4' energy: -17.758
flat angles C4'-P-C4' energy: -28.903
flat angles P-C4'-P energy: -25.118
tors. eta vs tors. theta energy: -47.050
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: 7
=====================================
Write number: 116
Temperature: 1.150000
Total energy: -487.850576 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -487.850576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -488.982302 (E_RNA)
where:
Base-Base interactions energy: -347.613
where: short stacking energy: -131.361
Base-Backbone interact. energy: 2.121
local terms energy: -143.490244
where:
bonds (distance) C4'-P energy: -31.762
bonds (distance) P-C4' energy: -21.593
flat angles C4'-P-C4' energy: -34.925
flat angles P-C4'-P energy: -19.607
tors. eta vs tors. theta energy: -35.604
Dist. restrs. and SS energy: 1.132 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 116
Temperature: 1.200000
Total energy: -460.418170 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -460.418170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -463.113572 (E_RNA)
where:
Base-Base interactions energy: -328.520
where: short stacking energy: -127.431
Base-Backbone interact. energy: -0.017
local terms energy: -135.722017
where:
bonds (distance) C4'-P energy: -26.498
bonds (distance) P-C4' energy: -32.132
flat angles C4'-P-C4' energy: -27.265
flat angles P-C4'-P energy: -17.797
tors. eta vs tors. theta energy: -32.029
Dist. restrs. and SS energy: 2.695 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.145 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 116
Temperature: 1.250000
Total energy: -444.011274 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -444.011274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -446.438920 (E_RNA)
where:
Base-Base interactions energy: -318.434
where: short stacking energy: -117.712
Base-Backbone interact. energy: -0.729
local terms energy: -127.275120
where:
bonds (distance) C4'-P energy: -13.941
bonds (distance) P-C4' energy: -30.005
flat angles C4'-P-C4' energy: -30.860
flat angles P-C4'-P energy: -17.745
tors. eta vs tors. theta energy: -34.723
Dist. restrs. and SS energy: 2.428 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 116
Temperature: 1.300000
Total energy: -473.821543 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -473.821543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -474.244395 (E_RNA)
where:
Base-Base interactions energy: -351.564
where: short stacking energy: -127.753
Base-Backbone interact. energy: -0.002
local terms energy: -122.678815
where:
bonds (distance) C4'-P energy: -19.512
bonds (distance) P-C4' energy: -21.629
flat angles C4'-P-C4' energy: -27.550
flat angles P-C4'-P energy: -9.454
tors. eta vs tors. theta energy: -44.534
Dist. restrs. and SS energy: 0.423 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 116
Temperature: 1.350000
Total energy: -398.018329 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -398.018329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -404.146841 (E_RNA)
where:
Base-Base interactions energy: -296.463
where: short stacking energy: -110.309
Base-Backbone interact. energy: -0.337
local terms energy: -107.347254
where:
bonds (distance) C4'-P energy: -18.787
bonds (distance) P-C4' energy: -21.327
flat angles C4'-P-C4' energy: -24.859
flat angles P-C4'-P energy: -12.279
tors. eta vs tors. theta energy: -30.094
Dist. restrs. and SS energy: 6.129 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 117
Temperature: 0.900000
Total energy: -554.900596 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.900596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.094896 (E_RNA)
where:
Base-Base interactions energy: -389.531
where: short stacking energy: -149.234
Base-Backbone interact. energy: -0.001
local terms energy: -165.563024
where:
bonds (distance) C4'-P energy: -25.103
bonds (distance) P-C4' energy: -32.996
flat angles C4'-P-C4' energy: -33.944
flat angles P-C4'-P energy: -24.835
tors. eta vs tors. theta energy: -48.684
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: 2
=====================================
Write number: 117
Temperature: 0.950000
Total energy: -549.381014 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.381014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.738966 (E_RNA)
where:
Base-Base interactions energy: -394.078
where: short stacking energy: -157.400
Base-Backbone interact. energy: -0.002
local terms energy: -155.658983
where:
bonds (distance) C4'-P energy: -25.104
bonds (distance) P-C4' energy: -24.244
flat angles C4'-P-C4' energy: -34.030
flat angles P-C4'-P energy: -24.360
tors. eta vs tors. theta energy: -47.921
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: 6
=====================================
Write number: 117
Temperature: 1.000000
Total energy: -547.048192 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.048192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.527361 (E_RNA)
where:
Base-Base interactions energy: -391.334
where: short stacking energy: -151.934
Base-Backbone interact. energy: -0.616
local terms energy: -155.576812
where:
bonds (distance) C4'-P energy: -24.874
bonds (distance) P-C4' energy: -31.158
flat angles C4'-P-C4' energy: -28.071
flat angles P-C4'-P energy: -24.569
tors. eta vs tors. theta energy: -46.905
Dist. restrs. and SS energy: 0.479 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 117
Temperature: 1.050000
Total energy: -534.780147 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.780147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.004807 (E_RNA)
where:
Base-Base interactions energy: -380.221
where: short stacking energy: -147.952
Base-Backbone interact. energy: -0.092
local terms energy: -154.691551
where:
bonds (distance) C4'-P energy: -29.762
bonds (distance) P-C4' energy: -23.899
flat angles C4'-P-C4' energy: -32.068
flat angles P-C4'-P energy: -24.655
tors. eta vs tors. theta energy: -44.307
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: 117
Temperature: 1.100000
Total energy: -525.318985 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.318985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.746543 (E_RNA)
where:
Base-Base interactions energy: -384.836
where: short stacking energy: -146.937
Base-Backbone interact. energy: 0.360
local terms energy: -141.270973
where:
bonds (distance) C4'-P energy: -25.348
bonds (distance) P-C4' energy: -22.925
flat angles C4'-P-C4' energy: -28.933
flat angles P-C4'-P energy: -19.029
tors. eta vs tors. theta energy: -45.036
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: 7
=====================================
Write number: 117
Temperature: 1.150000
Total energy: -483.177336 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -483.177336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -483.779718 (E_RNA)
where:
Base-Base interactions energy: -350.218
where: short stacking energy: -126.484
Base-Backbone interact. energy: 0.245
local terms energy: -133.806787
where:
bonds (distance) C4'-P energy: -19.902
bonds (distance) P-C4' energy: -28.804
flat angles C4'-P-C4' energy: -30.177
flat angles P-C4'-P energy: -20.161
tors. eta vs tors. theta energy: -34.763
Dist. restrs. and SS energy: 0.602 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 117
Temperature: 1.200000
Total energy: -458.782155 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -458.782155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -461.896686 (E_RNA)
where:
Base-Base interactions energy: -335.227
where: short stacking energy: -126.327
Base-Backbone interact. energy: 1.236
local terms energy: -128.632377
where:
bonds (distance) C4'-P energy: -26.970
bonds (distance) P-C4' energy: -28.990
flat angles C4'-P-C4' energy: -20.337
flat angles P-C4'-P energy: -18.158
tors. eta vs tors. theta energy: -34.178
Dist. restrs. and SS energy: 3.115 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.727 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 117
Temperature: 1.250000
Total energy: -493.699623 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -493.699623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -494.281754 (E_RNA)
where:
Base-Base interactions energy: -364.730
where: short stacking energy: -135.792
Base-Backbone interact. energy: -0.336
local terms energy: -129.215218
where:
bonds (distance) C4'-P energy: -19.386
bonds (distance) P-C4' energy: -13.944
flat angles C4'-P-C4' energy: -27.768
flat angles P-C4'-P energy: -25.869
tors. eta vs tors. theta energy: -42.249
Dist. restrs. and SS energy: 0.582 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 117
Temperature: 1.300000
Total energy: -438.833345 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -438.833345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -445.016119 (E_RNA)
where:
Base-Base interactions energy: -306.684
where: short stacking energy: -110.918
Base-Backbone interact. energy: -0.972
local terms energy: -137.360625
where:
bonds (distance) C4'-P energy: -27.435
bonds (distance) P-C4' energy: -30.130
flat angles C4'-P-C4' energy: -25.595
flat angles P-C4'-P energy: -20.778
tors. eta vs tors. theta energy: -33.422
Dist. restrs. and SS energy: 6.183 (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: 10
=====================================
Write number: 117
Temperature: 1.350000
Total energy: -425.088371 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -425.088371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -429.039098 (E_RNA)
where:
Base-Base interactions energy: -309.856
where: short stacking energy: -109.490
Base-Backbone interact. energy: 0.812
local terms energy: -119.995355
where:
bonds (distance) C4'-P energy: -22.022
bonds (distance) P-C4' energy: -28.277
flat angles C4'-P-C4' energy: -21.473
flat angles P-C4'-P energy: -16.916
tors. eta vs tors. theta energy: -31.307
Dist. restrs. and SS energy: 3.951 (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: 2
=====================================
Write number: 118
Temperature: 0.900000
Total energy: -548.143364 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.143364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.425836 (E_RNA)
where:
Base-Base interactions energy: -391.436
where: short stacking energy: -155.287
Base-Backbone interact. energy: -0.001
local terms energy: -156.989585
where:
bonds (distance) C4'-P energy: -27.285
bonds (distance) P-C4' energy: -29.900
flat angles C4'-P-C4' energy: -31.295
flat angles P-C4'-P energy: -24.368
tors. eta vs tors. theta energy: -44.142
Dist. restrs. and SS energy: 0.282 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 118
Temperature: 0.950000
Total energy: -558.555997 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.555997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.779928 (E_RNA)
where:
Base-Base interactions energy: -398.561
where: short stacking energy: -160.625
Base-Backbone interact. energy: -0.123
local terms energy: -160.095639
where:
bonds (distance) C4'-P energy: -30.234
bonds (distance) P-C4' energy: -25.466
flat angles C4'-P-C4' energy: -31.524
flat angles P-C4'-P energy: -25.541
tors. eta vs tors. theta energy: -47.331
Dist. restrs. and SS energy: 0.224 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 118
Temperature: 1.000000
Total energy: -539.793761 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.793761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.898735 (E_RNA)
where:
Base-Base interactions energy: -388.641
where: short stacking energy: -152.441
Base-Backbone interact. energy: -0.001
local terms energy: -151.256076
where:
bonds (distance) C4'-P energy: -28.299
bonds (distance) P-C4' energy: -27.991
flat angles C4'-P-C4' energy: -30.294
flat angles P-C4'-P energy: -20.609
tors. eta vs tors. theta energy: -44.064
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: 4
=====================================
Write number: 118
Temperature: 1.050000
Total energy: -536.477805 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.477805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.810972 (E_RNA)
where:
Base-Base interactions energy: -385.870
where: short stacking energy: -157.262
Base-Backbone interact. energy: -0.008
local terms energy: -150.933065
where:
bonds (distance) C4'-P energy: -22.712
bonds (distance) P-C4' energy: -24.477
flat angles C4'-P-C4' energy: -32.132
flat angles P-C4'-P energy: -21.814
tors. eta vs tors. theta energy: -49.799
Dist. restrs. and SS energy: 0.333 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 118
Temperature: 1.100000
Total energy: -491.335871 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -491.335871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -492.250292 (E_RNA)
where:
Base-Base interactions energy: -349.762
where: short stacking energy: -133.001
Base-Backbone interact. energy: -0.634
local terms energy: -141.853807
where:
bonds (distance) C4'-P energy: -27.459
bonds (distance) P-C4' energy: -30.685
flat angles C4'-P-C4' energy: -28.730
flat angles P-C4'-P energy: -23.715
tors. eta vs tors. theta energy: -31.264
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: 6, replica: 9
=====================================
Write number: 118
Temperature: 1.150000
Total energy: -516.684256 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.684256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.113669 (E_RNA)
where:
Base-Base interactions energy: -376.162
where: short stacking energy: -144.291
Base-Backbone interact. energy: -0.028
local terms energy: -140.924459
where:
bonds (distance) C4'-P energy: -22.469
bonds (distance) P-C4' energy: -23.609
flat angles C4'-P-C4' energy: -27.075
flat angles P-C4'-P energy: -24.069
tors. eta vs tors. theta energy: -43.702
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: 5
=====================================
Write number: 118
Temperature: 1.200000
Total energy: -510.547369 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.547369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.870210 (E_RNA)
where:
Base-Base interactions energy: -374.864
where: short stacking energy: -142.178
Base-Backbone interact. energy: -0.108
local terms energy: -135.898317
where:
bonds (distance) C4'-P energy: -24.641
bonds (distance) P-C4' energy: -17.812
flat angles C4'-P-C4' energy: -28.023
flat angles P-C4'-P energy: -22.802
tors. eta vs tors. theta energy: -42.620
Dist. restrs. and SS energy: 0.323 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 118
Temperature: 1.250000
Total energy: -450.745326 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -450.745326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -453.873188 (E_RNA)
where:
Base-Base interactions energy: -327.319
where: short stacking energy: -118.234
Base-Backbone interact. energy: 1.674
local terms energy: -128.330277
where:
bonds (distance) C4'-P energy: -29.046
bonds (distance) P-C4' energy: -25.027
flat angles C4'-P-C4' energy: -22.964
flat angles P-C4'-P energy: -18.978
tors. eta vs tors. theta energy: -32.315
Dist. restrs. and SS energy: 3.128 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.102 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 118
Temperature: 1.300000
Total energy: -443.339253 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -443.339253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -446.065381 (E_RNA)
where:
Base-Base interactions energy: -319.434
where: short stacking energy: -123.366
Base-Backbone interact. energy: 4.863
local terms energy: -131.494168
where:
bonds (distance) C4'-P energy: -23.840
bonds (distance) P-C4' energy: -23.753
flat angles C4'-P-C4' energy: -28.342
flat angles P-C4'-P energy: -20.471
tors. eta vs tors. theta energy: -35.088
Dist. restrs. and SS energy: 2.726 (S_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: 118
Temperature: 1.350000
Total energy: -407.433892 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -407.433892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -409.580604 (E_RNA)
where:
Base-Base interactions energy: -296.923
where: short stacking energy: -103.932
Base-Backbone interact. energy: -0.404
local terms energy: -113.473599
where:
bonds (distance) C4'-P energy: -19.350
bonds (distance) P-C4' energy: -22.944
flat angles C4'-P-C4' energy: -27.795
flat angles P-C4'-P energy: -14.355
tors. eta vs tors. theta energy: -29.029
Dist. restrs. and SS energy: 2.147 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.219 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 119
Temperature: 0.900000
Total energy: -559.553536 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.553536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.899057 (E_RNA)
where:
Base-Base interactions energy: -394.258
where: short stacking energy: -160.575
Base-Backbone interact. energy: -0.008
local terms energy: -165.633002
where:
bonds (distance) C4'-P energy: -28.471
bonds (distance) P-C4' energy: -34.306
flat angles C4'-P-C4' energy: -29.492
flat angles P-C4'-P energy: -24.157
tors. eta vs tors. theta energy: -49.207
Dist. restrs. and SS energy: 0.346 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 119
Temperature: 0.950000
Total energy: -543.213600 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.213600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.332384 (E_RNA)
where:
Base-Base interactions energy: -395.016
where: short stacking energy: -156.550
Base-Backbone interact. energy: -0.009
local terms energy: -148.307335
where:
bonds (distance) C4'-P energy: -22.292
bonds (distance) P-C4' energy: -31.980
flat angles C4'-P-C4' energy: -28.269
flat angles P-C4'-P energy: -19.604
tors. eta vs tors. theta energy: -46.162
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: 1
=====================================
Write number: 119
Temperature: 1.000000
Total energy: -549.372097 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.372097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.569367 (E_RNA)
where:
Base-Base interactions energy: -396.494
where: short stacking energy: -157.656
Base-Backbone interact. energy: -0.001
local terms energy: -153.074237
where:
bonds (distance) C4'-P energy: -25.977
bonds (distance) P-C4' energy: -30.237
flat angles C4'-P-C4' energy: -31.491
flat angles P-C4'-P energy: -17.264
tors. eta vs tors. theta energy: -48.106
Dist. restrs. and SS energy: 0.197 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 119
Temperature: 1.050000
Total energy: -547.006463 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.006463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.420571 (E_RNA)
where:
Base-Base interactions energy: -392.738
where: short stacking energy: -153.657
Base-Backbone interact. energy: -0.004
local terms energy: -154.678558
where:
bonds (distance) C4'-P energy: -23.127
bonds (distance) P-C4' energy: -30.988
flat angles C4'-P-C4' energy: -28.557
flat angles P-C4'-P energy: -27.026
tors. eta vs tors. theta energy: -44.980
Dist. restrs. and SS energy: 0.414 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 119
Temperature: 1.100000
Total energy: -476.737564 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -476.737564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -478.494661 (E_RNA)
where:
Base-Base interactions energy: -344.669
where: short stacking energy: -134.452
Base-Backbone interact. energy: -0.034
local terms energy: -133.791632
where:
bonds (distance) C4'-P energy: -26.804
bonds (distance) P-C4' energy: -22.490
flat angles C4'-P-C4' energy: -26.766
flat angles P-C4'-P energy: -19.757
tors. eta vs tors. theta energy: -37.974
Dist. restrs. and SS energy: 1.757 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 119
Temperature: 1.150000
Total energy: -530.891327 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.891327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.261261 (E_RNA)
where:
Base-Base interactions energy: -373.467
where: short stacking energy: -139.628
Base-Backbone interact. energy: -0.197
local terms energy: -157.597397
where:
bonds (distance) C4'-P energy: -28.127
bonds (distance) P-C4' energy: -30.310
flat angles C4'-P-C4' energy: -31.240
flat angles P-C4'-P energy: -19.710
tors. eta vs tors. theta energy: -48.210
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: 9
=====================================
Write number: 119
Temperature: 1.200000
Total energy: -522.240784 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.240784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.398772 (E_RNA)
where:
Base-Base interactions energy: -385.596
where: short stacking energy: -152.521
Base-Backbone interact. energy: -0.018
local terms energy: -137.540565
where:
bonds (distance) C4'-P energy: -24.975
bonds (distance) P-C4' energy: -18.355
flat angles C4'-P-C4' energy: -27.037
flat angles P-C4'-P energy: -23.574
tors. eta vs tors. theta energy: -43.600
Dist. restrs. and SS energy: 0.158 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.755 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 119
Temperature: 1.250000
Total energy: -453.075547 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -453.075547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -456.889330 (E_RNA)
where:
Base-Base interactions energy: -334.823
where: short stacking energy: -115.974
Base-Backbone interact. energy: -0.537
local terms energy: -121.530071
where:
bonds (distance) C4'-P energy: -17.466
bonds (distance) P-C4' energy: -29.873
flat angles C4'-P-C4' energy: -27.127
flat angles P-C4'-P energy: -15.597
tors. eta vs tors. theta energy: -31.468
Dist. restrs. and SS energy: 3.814 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 119
Temperature: 1.300000
Total energy: -458.310984 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -458.310984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -459.056317 (E_RNA)
where:
Base-Base interactions energy: -333.539
where: short stacking energy: -123.272
Base-Backbone interact. energy: -0.796
local terms energy: -124.721978
where:
bonds (distance) C4'-P energy: -24.913
bonds (distance) P-C4' energy: -16.340
flat angles C4'-P-C4' energy: -26.185
flat angles P-C4'-P energy: -21.326
tors. eta vs tors. theta energy: -35.958
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: 119
Temperature: 1.350000
Total energy: -409.375056 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -409.375056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -412.666828 (E_RNA)
where:
Base-Base interactions energy: -282.723
where: short stacking energy: -99.260
Base-Backbone interact. energy: -0.527
local terms energy: -129.416998
where:
bonds (distance) C4'-P energy: -23.826
bonds (distance) P-C4' energy: -26.728
flat angles C4'-P-C4' energy: -29.641
flat angles P-C4'-P energy: -19.799
tors. eta vs tors. theta energy: -29.422
Dist. restrs. and SS energy: 3.292 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 120
Temperature: 0.900000
Total energy: -555.951047 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.951047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.403715 (E_RNA)
where:
Base-Base interactions energy: -394.575
where: short stacking energy: -156.844
Base-Backbone interact. energy: -0.021
local terms energy: -161.807605
where:
bonds (distance) C4'-P energy: -26.351
bonds (distance) P-C4' energy: -26.723
flat angles C4'-P-C4' energy: -33.319
flat angles P-C4'-P energy: -27.345
tors. eta vs tors. theta energy: -48.069
Dist. restrs. and SS energy: 0.453 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 120
Temperature: 0.950000
Total energy: -545.275023 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.275023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.606145 (E_RNA)
where:
Base-Base interactions energy: -393.106
where: short stacking energy: -151.078
Base-Backbone interact. energy: 0.338
local terms energy: -152.837829
where:
bonds (distance) C4'-P energy: -25.324
bonds (distance) P-C4' energy: -29.297
flat angles C4'-P-C4' energy: -25.396
flat angles P-C4'-P energy: -25.069
tors. eta vs tors. theta energy: -47.751
Dist. restrs. and SS energy: 0.331 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 120
Temperature: 1.000000
Total energy: -548.670675 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.670675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.817973 (E_RNA)
where:
Base-Base interactions energy: -390.267
where: short stacking energy: -151.772
Base-Backbone interact. energy: -0.001
local terms energy: -158.549534
where:
bonds (distance) C4'-P energy: -25.211
bonds (distance) P-C4' energy: -29.136
flat angles C4'-P-C4' energy: -33.390
flat angles P-C4'-P energy: -24.418
tors. eta vs tors. theta energy: -46.395
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: 120
Temperature: 1.050000
Total energy: -535.430337 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.430337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.753672 (E_RNA)
where:
Base-Base interactions energy: -388.617
where: short stacking energy: -146.582
Base-Backbone interact. energy: -0.239
local terms energy: -147.857154
where:
bonds (distance) C4'-P energy: -23.721
bonds (distance) P-C4' energy: -23.784
flat angles C4'-P-C4' energy: -33.601
flat angles P-C4'-P energy: -23.016
tors. eta vs tors. theta energy: -43.735
Dist. restrs. and SS energy: 0.323 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.959 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 120
Temperature: 1.100000
Total energy: -538.215758 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.215758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.345684 (E_RNA)
where:
Base-Base interactions energy: -380.451
where: short stacking energy: -145.051
Base-Backbone interact. energy: -0.007
local terms energy: -157.887342
where:
bonds (distance) C4'-P energy: -29.540
bonds (distance) P-C4' energy: -33.965
flat angles C4'-P-C4' energy: -28.742
flat angles P-C4'-P energy: -21.149
tors. eta vs tors. theta energy: -44.492
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: 7
=====================================
Write number: 120
Temperature: 1.150000
Total energy: -475.967288 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -475.967288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -476.500809 (E_RNA)
where:
Base-Base interactions energy: -350.381
where: short stacking energy: -132.820
Base-Backbone interact. energy: 1.687
local terms energy: -127.807283
where:
bonds (distance) C4'-P energy: -24.484
bonds (distance) P-C4' energy: -16.213
flat angles C4'-P-C4' energy: -25.648
flat angles P-C4'-P energy: -22.950
tors. eta vs tors. theta energy: -38.512
Dist. restrs. and SS energy: 0.534 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 120
Temperature: 1.200000
Total energy: -522.406915 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.406915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.957945 (E_RNA)
where:
Base-Base interactions energy: -373.720
where: short stacking energy: -146.356
Base-Backbone interact. energy: 1.120
local terms energy: -151.073364
where:
bonds (distance) C4'-P energy: -22.644
bonds (distance) P-C4' energy: -27.687
flat angles C4'-P-C4' energy: -27.918
flat angles P-C4'-P energy: -27.031
tors. eta vs tors. theta energy: -45.794
Dist. restrs. and SS energy: 0.551 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.715 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 120
Temperature: 1.250000
Total energy: -470.703892 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -470.703892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -471.316270 (E_RNA)
where:
Base-Base interactions energy: -326.686
where: short stacking energy: -124.997
Base-Backbone interact. energy: -0.466
local terms energy: -144.164260
where:
bonds (distance) C4'-P energy: -24.874
bonds (distance) P-C4' energy: -33.534
flat angles C4'-P-C4' energy: -30.773
flat angles P-C4'-P energy: -16.947
tors. eta vs tors. theta energy: -38.037
Dist. restrs. and SS energy: 0.612 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 120
Temperature: 1.300000
Total energy: -448.439179 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -448.439179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -449.891737 (E_RNA)
where:
Base-Base interactions energy: -325.440
where: short stacking energy: -126.172
Base-Backbone interact. energy: -0.679
local terms energy: -123.772653
where:
bonds (distance) C4'-P energy: -20.153
bonds (distance) P-C4' energy: -25.765
flat angles C4'-P-C4' energy: -26.250
flat angles P-C4'-P energy: -16.972
tors. eta vs tors. theta energy: -34.633
Dist. restrs. and SS energy: 1.453 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 120
Temperature: 1.350000
Total energy: -400.777123 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -400.777123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -407.035759 (E_RNA)
where:
Base-Base interactions energy: -311.133
where: short stacking energy: -112.423
Base-Backbone interact. energy: -0.300
local terms energy: -96.740643
where:
bonds (distance) C4'-P energy: -22.766
bonds (distance) P-C4' energy: -15.641
flat angles C4'-P-C4' energy: -17.161
flat angles P-C4'-P energy: -12.609
tors. eta vs tors. theta energy: -28.564
Dist. restrs. and SS energy: 6.259 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.138 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 121
Temperature: 0.900000
Total energy: -569.001047 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -569.001047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -569.165259 (E_RNA)
where:
Base-Base interactions energy: -401.005
where: short stacking energy: -162.047
Base-Backbone interact. energy: -0.001
local terms energy: -168.158784
where:
bonds (distance) C4'-P energy: -31.789
bonds (distance) P-C4' energy: -31.956
flat angles C4'-P-C4' energy: -30.003
flat angles P-C4'-P energy: -24.319
tors. eta vs tors. theta energy: -50.092
Dist. restrs. and SS energy: 0.164 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 121
Temperature: 0.950000
Total energy: -548.062547 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.062547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.477063 (E_RNA)
where:
Base-Base interactions energy: -396.867
where: short stacking energy: -158.135
Base-Backbone interact. energy: -0.603
local terms energy: -151.007343
where:
bonds (distance) C4'-P energy: -22.651
bonds (distance) P-C4' energy: -28.619
flat angles C4'-P-C4' energy: -26.743
flat angles P-C4'-P energy: -22.776
tors. eta vs tors. theta energy: -50.219
Dist. restrs. and SS energy: 0.415 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 121
Temperature: 1.000000
Total energy: -548.184365 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.184365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.303440 (E_RNA)
where:
Base-Base interactions energy: -388.759
where: short stacking energy: -147.161
Base-Backbone interact. energy: -0.001
local terms energy: -159.543662
where:
bonds (distance) C4'-P energy: -23.354
bonds (distance) P-C4' energy: -33.456
flat angles C4'-P-C4' energy: -32.459
flat angles P-C4'-P energy: -23.462
tors. eta vs tors. theta energy: -46.813
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: 5
=====================================
Write number: 121
Temperature: 1.050000
Total energy: -534.064972 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.064972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.365889 (E_RNA)
where:
Base-Base interactions energy: -383.920
where: short stacking energy: -150.574
Base-Backbone interact. energy: -0.042
local terms energy: -150.404266
where:
bonds (distance) C4'-P energy: -25.162
bonds (distance) P-C4' energy: -26.210
flat angles C4'-P-C4' energy: -30.242
flat angles P-C4'-P energy: -22.080
tors. eta vs tors. theta energy: -46.711
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: 5, replica: 1
=====================================
Write number: 121
Temperature: 1.100000
Total energy: -532.513599 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.513599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.739074 (E_RNA)
where:
Base-Base interactions energy: -383.116
where: short stacking energy: -146.092
Base-Backbone interact. energy: -0.037
local terms energy: -149.587046
where:
bonds (distance) C4'-P energy: -29.783
bonds (distance) P-C4' energy: -24.061
flat angles C4'-P-C4' energy: -28.479
flat angles P-C4'-P energy: -18.832
tors. eta vs tors. theta energy: -48.433
Dist. restrs. and SS energy: 0.225 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 121
Temperature: 1.150000
Total energy: -526.653826 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.653826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.896063 (E_RNA)
where:
Base-Base interactions energy: -368.611
where: short stacking energy: -140.673
Base-Backbone interact. energy: -0.044
local terms energy: -158.240712
where:
bonds (distance) C4'-P energy: -27.999
bonds (distance) P-C4' energy: -28.723
flat angles C4'-P-C4' energy: -31.920
flat angles P-C4'-P energy: -23.562
tors. eta vs tors. theta energy: -46.036
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: 7
=====================================
Write number: 121
Temperature: 1.200000
Total energy: -486.204935 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -486.204935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -487.068886 (E_RNA)
where:
Base-Base interactions energy: -355.431
where: short stacking energy: -133.411
Base-Backbone interact. energy: 2.038
local terms energy: -133.676168
where:
bonds (distance) C4'-P energy: -23.397
bonds (distance) P-C4' energy: -30.201
flat angles C4'-P-C4' energy: -29.072
flat angles P-C4'-P energy: -15.478
tors. eta vs tors. theta energy: -35.529
Dist. restrs. and SS energy: 0.864 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 121
Temperature: 1.250000
Total energy: -454.410040 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -454.410040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -454.534353 (E_RNA)
where:
Base-Base interactions energy: -333.437
where: short stacking energy: -113.013
Base-Backbone interact. energy: 2.235
local terms energy: -123.332105
where:
bonds (distance) C4'-P energy: -22.801
bonds (distance) P-C4' energy: -24.917
flat angles C4'-P-C4' energy: -26.866
flat angles P-C4'-P energy: -16.221
tors. eta vs tors. theta energy: -32.528
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: 8
=====================================
Write number: 121
Temperature: 1.300000
Total energy: -430.805147 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -430.805147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -431.724861 (E_RNA)
where:
Base-Base interactions energy: -312.857
where: short stacking energy: -113.481
Base-Backbone interact. energy: 1.014
local terms energy: -121.027460
where:
bonds (distance) C4'-P energy: -21.717
bonds (distance) P-C4' energy: -24.466
flat angles C4'-P-C4' energy: -27.313
flat angles P-C4'-P energy: -15.676
tors. eta vs tors. theta energy: -31.855
Dist. restrs. and SS energy: 0.920 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.145 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 121
Temperature: 1.350000
Total energy: -384.405437 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -384.405437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -389.549849 (E_RNA)
where:
Base-Base interactions energy: -286.063
where: short stacking energy: -106.909
Base-Backbone interact. energy: -0.234
local terms energy: -103.564437
where:
bonds (distance) C4'-P energy: -17.301
bonds (distance) P-C4' energy: -26.833
flat angles C4'-P-C4' energy: -22.857
flat angles P-C4'-P energy: -11.235
tors. eta vs tors. theta energy: -25.339
Dist. restrs. and SS energy: 5.144 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.312 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 122
Temperature: 0.900000
Total energy: -559.256920 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.256920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.482284 (E_RNA)
where:
Base-Base interactions energy: -400.428
where: short stacking energy: -162.696
Base-Backbone interact. energy: -0.001
local terms energy: -159.052787
where:
bonds (distance) C4'-P energy: -28.431
bonds (distance) P-C4' energy: -32.129
flat angles C4'-P-C4' energy: -29.542
flat angles P-C4'-P energy: -18.880
tors. eta vs tors. theta energy: -50.070
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: 2
=====================================
Write number: 122
Temperature: 0.950000
Total energy: -558.800536 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.800536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.857971 (E_RNA)
where:
Base-Base interactions energy: -388.965
where: short stacking energy: -156.614
Base-Backbone interact. energy: -0.007
local terms energy: -169.886244
where:
bonds (distance) C4'-P energy: -33.757
bonds (distance) P-C4' energy: -29.751
flat angles C4'-P-C4' energy: -31.078
flat angles P-C4'-P energy: -26.687
tors. eta vs tors. theta energy: -48.613
Dist. restrs. and SS energy: 0.057 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 122
Temperature: 1.000000
Total energy: -543.942128 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.942128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.070225 (E_RNA)
where:
Base-Base interactions energy: -392.206
where: short stacking energy: -157.178
Base-Backbone interact. energy: -0.259
local terms energy: -151.605150
where:
bonds (distance) C4'-P energy: -20.283
bonds (distance) P-C4' energy: -28.954
flat angles C4'-P-C4' energy: -31.446
flat angles P-C4'-P energy: -22.875
tors. eta vs tors. theta energy: -48.046
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: 5
=====================================
Write number: 122
Temperature: 1.050000
Total energy: -545.311413 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.311413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.446003 (E_RNA)
where:
Base-Base interactions energy: -389.292
where: short stacking energy: -152.284
Base-Backbone interact. energy: -0.042
local terms energy: -156.112024
where:
bonds (distance) C4'-P energy: -25.898
bonds (distance) P-C4' energy: -23.329
flat angles C4'-P-C4' energy: -32.801
flat angles P-C4'-P energy: -26.904
tors. eta vs tors. theta energy: -47.180
Dist. restrs. and SS energy: 0.135 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 122
Temperature: 1.100000
Total energy: -528.924115 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.924115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.463152 (E_RNA)
where:
Base-Base interactions energy: -373.885
where: short stacking energy: -140.554
Base-Backbone interact. energy: -0.088
local terms energy: -155.489891
where:
bonds (distance) C4'-P energy: -28.124
bonds (distance) P-C4' energy: -28.449
flat angles C4'-P-C4' energy: -30.820
flat angles P-C4'-P energy: -22.222
tors. eta vs tors. theta energy: -45.875
Dist. restrs. and SS energy: 0.539 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 122
Temperature: 1.150000
Total energy: -526.710112 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.710112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.973253 (E_RNA)
where:
Base-Base interactions energy: -384.233
where: short stacking energy: -157.287
Base-Backbone interact. energy: -0.004
local terms energy: -142.736240
where:
bonds (distance) C4'-P energy: -22.786
bonds (distance) P-C4' energy: -19.401
flat angles C4'-P-C4' energy: -32.244
flat angles P-C4'-P energy: -22.244
tors. eta vs tors. theta energy: -46.061
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: 3
=====================================
Write number: 122
Temperature: 1.200000
Total energy: -480.114736 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -480.114736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -480.371628 (E_RNA)
where:
Base-Base interactions energy: -349.319
where: short stacking energy: -136.554
Base-Backbone interact. energy: 1.744
local terms energy: -132.797490
where:
bonds (distance) C4'-P energy: -25.977
bonds (distance) P-C4' energy: -26.052
flat angles C4'-P-C4' energy: -27.342
flat angles P-C4'-P energy: -18.105
tors. eta vs tors. theta energy: -35.322
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: 7
=====================================
Write number: 122
Temperature: 1.250000
Total energy: -463.530348 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -463.530348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -463.693836 (E_RNA)
where:
Base-Base interactions energy: -350.397
where: short stacking energy: -123.053
Base-Backbone interact. energy: 2.099
local terms energy: -115.395850
where:
bonds (distance) C4'-P energy: -24.129
bonds (distance) P-C4' energy: -23.491
flat angles C4'-P-C4' energy: -22.811
flat angles P-C4'-P energy: -14.662
tors. eta vs tors. theta energy: -30.302
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: 9, replica: 8
=====================================
Write number: 122
Temperature: 1.300000
Total energy: -440.781387 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -440.781387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -442.922500 (E_RNA)
where:
Base-Base interactions energy: -325.837
where: short stacking energy: -115.302
Base-Backbone interact. energy: 0.560
local terms energy: -117.645463
where:
bonds (distance) C4'-P energy: -16.779
bonds (distance) P-C4' energy: -22.858
flat angles C4'-P-C4' energy: -25.418
flat angles P-C4'-P energy: -22.354
tors. eta vs tors. theta energy: -30.237
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: 10, replica: 10
=====================================
Write number: 122
Temperature: 1.350000
Total energy: -370.904834 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -370.904834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -384.909461 (E_RNA)
where:
Base-Base interactions energy: -274.754
where: short stacking energy: -103.192
Base-Backbone interact. energy: 2.101
local terms energy: -112.565928
where:
bonds (distance) C4'-P energy: -20.992
bonds (distance) P-C4' energy: -17.438
flat angles C4'-P-C4' energy: -27.263
flat angles P-C4'-P energy: -19.518
tors. eta vs tors. theta energy: -27.355
Dist. restrs. and SS energy: 14.005 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.310 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 123
Temperature: 0.900000
Total energy: -561.607533 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.607533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.660975 (E_RNA)
where:
Base-Base interactions energy: -405.304
where: short stacking energy: -159.477
Base-Backbone interact. energy: -0.004
local terms energy: -156.352634
where:
bonds (distance) C4'-P energy: -26.607
bonds (distance) P-C4' energy: -23.161
flat angles C4'-P-C4' energy: -29.579
flat angles P-C4'-P energy: -27.387
tors. eta vs tors. theta energy: -49.619
Dist. restrs. and SS energy: 0.053 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 123
Temperature: 0.950000
Total energy: -560.841121 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.841121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.671534 (E_RNA)
where:
Base-Base interactions energy: -394.340
where: short stacking energy: -156.552
Base-Backbone interact. energy: -0.000
local terms energy: -167.331702
where:
bonds (distance) C4'-P energy: -29.274
bonds (distance) P-C4' energy: -27.409
flat angles C4'-P-C4' energy: -33.834
flat angles P-C4'-P energy: -27.830
tors. eta vs tors. theta energy: -48.985
Dist. restrs. and SS energy: 0.830 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 123
Temperature: 1.000000
Total energy: -546.060151 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.060151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.385319 (E_RNA)
where:
Base-Base interactions energy: -400.373
where: short stacking energy: -162.630
Base-Backbone interact. energy: -0.001
local terms energy: -146.011544
where:
bonds (distance) C4'-P energy: -21.473
bonds (distance) P-C4' energy: -23.994
flat angles C4'-P-C4' energy: -31.588
flat angles P-C4'-P energy: -20.052
tors. eta vs tors. theta energy: -48.905
Dist. restrs. and SS energy: 0.325 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 123
Temperature: 1.050000
Total energy: -537.372145 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.372145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.706432 (E_RNA)
where:
Base-Base interactions energy: -381.386
where: short stacking energy: -145.018
Base-Backbone interact. energy: -0.006
local terms energy: -156.314523
where:
bonds (distance) C4'-P energy: -25.324
bonds (distance) P-C4' energy: -27.072
flat angles C4'-P-C4' energy: -33.832
flat angles P-C4'-P energy: -25.196
tors. eta vs tors. theta energy: -44.891
Dist. restrs. and SS energy: 0.334 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 123
Temperature: 1.100000
Total energy: -538.239580 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.239580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.925363 (E_RNA)
where:
Base-Base interactions energy: -377.101
where: short stacking energy: -148.759
Base-Backbone interact. energy: -0.003
local terms energy: -162.368423
where:
bonds (distance) C4'-P energy: -29.191
bonds (distance) P-C4' energy: -27.634
flat angles C4'-P-C4' energy: -34.239
flat angles P-C4'-P energy: -25.662
tors. eta vs tors. theta energy: -45.643
Dist. restrs. and SS energy: 0.686 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.546 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 123
Temperature: 1.150000
Total energy: -522.524286 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.524286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.046991 (E_RNA)
where:
Base-Base interactions energy: -380.046
where: short stacking energy: -151.398
Base-Backbone interact. energy: -0.020
local terms energy: -144.578277
where:
bonds (distance) C4'-P energy: -22.209
bonds (distance) P-C4' energy: -20.680
flat angles C4'-P-C4' energy: -33.452
flat angles P-C4'-P energy: -23.857
tors. eta vs tors. theta energy: -44.381
Dist. restrs. and SS energy: 0.523 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.597 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 123
Temperature: 1.200000
Total energy: -480.242310 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -480.242310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -481.953674 (E_RNA)
where:
Base-Base interactions energy: -352.803
where: short stacking energy: -130.443
Base-Backbone interact. energy: -0.017
local terms energy: -129.133756
where:
bonds (distance) C4'-P energy: -26.947
bonds (distance) P-C4' energy: -16.013
flat angles C4'-P-C4' energy: -28.213
flat angles P-C4'-P energy: -24.229
tors. eta vs tors. theta energy: -33.731
Dist. restrs. and SS energy: 1.711 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 123
Temperature: 1.250000
Total energy: -436.606596 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -436.606596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -437.285731 (E_RNA)
where:
Base-Base interactions energy: -321.107
where: short stacking energy: -114.294
Base-Backbone interact. energy: 1.478
local terms energy: -117.657511
where:
bonds (distance) C4'-P energy: -26.424
bonds (distance) P-C4' energy: -20.931
flat angles C4'-P-C4' energy: -25.900
flat angles P-C4'-P energy: -16.723
tors. eta vs tors. theta energy: -27.680
Dist. restrs. and SS energy: 0.679 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 123
Temperature: 1.300000
Total energy: -452.786065 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -452.786065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -453.548444 (E_RNA)
where:
Base-Base interactions energy: -334.063
where: short stacking energy: -117.125
Base-Backbone interact. energy: 0.141
local terms energy: -119.626783
where:
bonds (distance) C4'-P energy: -22.961
bonds (distance) P-C4' energy: -20.475
flat angles C4'-P-C4' energy: -30.830
flat angles P-C4'-P energy: -18.292
tors. eta vs tors. theta energy: -27.068
Dist. restrs. and SS energy: 0.762 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 123
Temperature: 1.350000
Total energy: -386.297034 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -386.297034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -397.643702 (E_RNA)
where:
Base-Base interactions energy: -282.066
where: short stacking energy: -109.744
Base-Backbone interact. energy: 0.413
local terms energy: -115.990657
where:
bonds (distance) C4'-P energy: -20.593
bonds (distance) P-C4' energy: -23.436
flat angles C4'-P-C4' energy: -24.791
flat angles P-C4'-P energy: -20.387
tors. eta vs tors. theta energy: -26.783
Dist. restrs. and SS energy: 11.347 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 124
Temperature: 0.900000
Total energy: -562.432331 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.432331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.637056 (E_RNA)
where:
Base-Base interactions energy: -403.177
where: short stacking energy: -161.191
Base-Backbone interact. energy: -0.157
local terms energy: -159.303041
where:
bonds (distance) C4'-P energy: -26.545
bonds (distance) P-C4' energy: -25.195
flat angles C4'-P-C4' energy: -31.188
flat angles P-C4'-P energy: -28.835
tors. eta vs tors. theta energy: -47.539
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: 2, replica: 4
=====================================
Write number: 124
Temperature: 0.950000
Total energy: -555.902854 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.902854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.972741 (E_RNA)
where:
Base-Base interactions energy: -392.294
where: short stacking energy: -150.803
Base-Backbone interact. energy: -0.000
local terms energy: -163.678064
where:
bonds (distance) C4'-P energy: -28.292
bonds (distance) P-C4' energy: -26.747
flat angles C4'-P-C4' energy: -34.360
flat angles P-C4'-P energy: -27.291
tors. eta vs tors. theta energy: -46.988
Dist. restrs. and SS energy: 0.070 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 124
Temperature: 1.000000
Total energy: -554.868323 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.868323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.030497 (E_RNA)
where:
Base-Base interactions energy: -396.452
where: short stacking energy: -159.546
Base-Backbone interact. energy: -0.165
local terms energy: -158.412549
where:
bonds (distance) C4'-P energy: -24.574
bonds (distance) P-C4' energy: -28.508
flat angles C4'-P-C4' energy: -33.301
flat angles P-C4'-P energy: -24.023
tors. eta vs tors. theta energy: -48.007
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: 124
Temperature: 1.050000
Total energy: -524.731185 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.731185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.853508 (E_RNA)
where:
Base-Base interactions energy: -387.690
where: short stacking energy: -148.411
Base-Backbone interact. energy: -0.092
local terms energy: -137.071623
where:
bonds (distance) C4'-P energy: -26.895
bonds (distance) P-C4' energy: -17.555
flat angles C4'-P-C4' energy: -33.166
flat angles P-C4'-P energy: -17.007
tors. eta vs tors. theta energy: -42.449
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: 1
=====================================
Write number: 124
Temperature: 1.100000
Total energy: -536.600394 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.600394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.088046 (E_RNA)
where:
Base-Base interactions energy: -380.123
where: short stacking energy: -148.136
Base-Backbone interact. energy: -0.021
local terms energy: -157.732996
where:
bonds (distance) C4'-P energy: -27.630
bonds (distance) P-C4' energy: -28.359
flat angles C4'-P-C4' energy: -30.310
flat angles P-C4'-P energy: -23.519
tors. eta vs tors. theta energy: -47.916
Dist. restrs. and SS energy: 0.488 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.790 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 124
Temperature: 1.150000
Total energy: -515.576687 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.576687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.924711 (E_RNA)
where:
Base-Base interactions energy: -374.625
where: short stacking energy: -145.838
Base-Backbone interact. energy: -0.025
local terms energy: -142.475827
where:
bonds (distance) C4'-P energy: -18.101
bonds (distance) P-C4' energy: -30.522
flat angles C4'-P-C4' energy: -26.206
flat angles P-C4'-P energy: -22.008
tors. eta vs tors. theta energy: -45.639
Dist. restrs. and SS energy: 0.348 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.201 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 124
Temperature: 1.200000
Total energy: -463.255694 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -463.255694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -463.812300 (E_RNA)
where:
Base-Base interactions energy: -347.921
where: short stacking energy: -124.504
Base-Backbone interact. energy: -0.034
local terms energy: -115.857696
where:
bonds (distance) C4'-P energy: -19.027
bonds (distance) P-C4' energy: -24.797
flat angles C4'-P-C4' energy: -28.299
flat angles P-C4'-P energy: -9.134
tors. eta vs tors. theta energy: -34.601
Dist. restrs. and SS energy: 0.557 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 124
Temperature: 1.250000
Total energy: -431.796582 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -431.796582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -435.389497 (E_RNA)
where:
Base-Base interactions energy: -318.654
where: short stacking energy: -112.566
Base-Backbone interact. energy: 2.615
local terms energy: -119.351289
where:
bonds (distance) C4'-P energy: -24.806
bonds (distance) P-C4' energy: -30.052
flat angles C4'-P-C4' energy: -27.509
flat angles P-C4'-P energy: -6.410
tors. eta vs tors. theta energy: -30.575
Dist. restrs. and SS energy: 3.593 (S_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: 124
Temperature: 1.300000
Total energy: -446.898025 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -446.898025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -447.469657 (E_RNA)
where:
Base-Base interactions energy: -316.655
where: short stacking energy: -116.755
Base-Backbone interact. energy: -1.690
local terms energy: -129.124667
where:
bonds (distance) C4'-P energy: -21.792
bonds (distance) P-C4' energy: -30.549
flat angles C4'-P-C4' energy: -27.230
flat angles P-C4'-P energy: -21.498
tors. eta vs tors. theta energy: -28.056
Dist. restrs. and SS energy: 0.572 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 124
Temperature: 1.350000
Total energy: -385.203125 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -385.203125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -390.215679 (E_RNA)
where:
Base-Base interactions energy: -264.183
where: short stacking energy: -96.655
Base-Backbone interact. energy: -0.296
local terms energy: -125.736929
where:
bonds (distance) C4'-P energy: -18.974
bonds (distance) P-C4' energy: -26.848
flat angles C4'-P-C4' energy: -33.527
flat angles P-C4'-P energy: -12.057
tors. eta vs tors. theta energy: -34.331
Dist. restrs. and SS energy: 5.013 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 125
Temperature: 0.900000
Total energy: -554.919419 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.919419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.316964 (E_RNA)
where:
Base-Base interactions energy: -403.172
where: short stacking energy: -161.573
Base-Backbone interact. energy: -0.003
local terms energy: -152.141519
where:
bonds (distance) C4'-P energy: -21.205
bonds (distance) P-C4' energy: -30.398
flat angles C4'-P-C4' energy: -30.263
flat angles P-C4'-P energy: -24.800
tors. eta vs tors. theta energy: -45.475
Dist. restrs. and SS energy: 0.398 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 125
Temperature: 0.950000
Total energy: -554.272402 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.272402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.635901 (E_RNA)
where:
Base-Base interactions energy: -397.515
where: short stacking energy: -158.560
Base-Backbone interact. energy: -0.247
local terms energy: -156.874165
where:
bonds (distance) C4'-P energy: -23.735
bonds (distance) P-C4' energy: -31.478
flat angles C4'-P-C4' energy: -30.607
flat angles P-C4'-P energy: -19.591
tors. eta vs tors. theta energy: -51.463
Dist. restrs. and SS energy: 0.363 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 125
Temperature: 1.000000
Total energy: -550.358258 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.358258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.499599 (E_RNA)
where:
Base-Base interactions energy: -385.501
where: short stacking energy: -152.867
Base-Backbone interact. energy: -0.006
local terms energy: -164.992617
where:
bonds (distance) C4'-P energy: -30.033
bonds (distance) P-C4' energy: -25.877
flat angles C4'-P-C4' energy: -34.203
flat angles P-C4'-P energy: -23.393
tors. eta vs tors. theta energy: -51.486
Dist. restrs. and SS energy: 0.141 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 125
Temperature: 1.050000
Total energy: -543.373405 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.373405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.915890 (E_RNA)
where:
Base-Base interactions energy: -394.882
where: short stacking energy: -159.602
Base-Backbone interact. energy: -0.003
local terms energy: -149.030301
where:
bonds (distance) C4'-P energy: -26.023
bonds (distance) P-C4' energy: -31.620
flat angles C4'-P-C4' energy: -23.957
flat angles P-C4'-P energy: -18.365
tors. eta vs tors. theta energy: -49.066
Dist. restrs. and SS energy: 0.542 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 125
Temperature: 1.100000
Total energy: -527.899544 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.899544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.153275 (E_RNA)
where:
Base-Base interactions energy: -370.230
where: short stacking energy: -138.118
Base-Backbone interact. energy: -0.369
local terms energy: -157.554326
where:
bonds (distance) C4'-P energy: -31.289
bonds (distance) P-C4' energy: -25.459
flat angles C4'-P-C4' energy: -31.455
flat angles P-C4'-P energy: -25.672
tors. eta vs tors. theta energy: -43.679
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: 9
=====================================
Write number: 125
Temperature: 1.150000
Total energy: -525.268625 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.268625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.434227 (E_RNA)
where:
Base-Base interactions energy: -385.223
where: short stacking energy: -150.608
Base-Backbone interact. energy: -0.044
local terms energy: -140.166810
where:
bonds (distance) C4'-P energy: -22.182
bonds (distance) P-C4' energy: -21.257
flat angles C4'-P-C4' energy: -29.053
flat angles P-C4'-P energy: -22.256
tors. eta vs tors. theta energy: -45.420
Dist. restrs. and SS energy: 0.166 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 125
Temperature: 1.200000
Total energy: -465.906090 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -465.906090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -466.160379 (E_RNA)
where:
Base-Base interactions energy: -340.291
where: short stacking energy: -123.259
Base-Backbone interact. energy: -0.076
local terms energy: -125.793901
where:
bonds (distance) C4'-P energy: -23.092
bonds (distance) P-C4' energy: -18.593
flat angles C4'-P-C4' energy: -29.935
flat angles P-C4'-P energy: -17.554
tors. eta vs tors. theta energy: -36.620
Dist. restrs. and SS energy: 0.254 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 125
Temperature: 1.250000
Total energy: -477.044747 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -477.044747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -477.846816 (E_RNA)
where:
Base-Base interactions energy: -352.031
where: short stacking energy: -134.051
Base-Backbone interact. energy: 0.428
local terms energy: -126.243502
where:
bonds (distance) C4'-P energy: -23.841
bonds (distance) P-C4' energy: -23.673
flat angles C4'-P-C4' energy: -20.693
flat angles P-C4'-P energy: -23.632
tors. eta vs tors. theta energy: -34.405
Dist. restrs. and SS energy: 0.802 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 125
Temperature: 1.300000
Total energy: -420.948413 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -420.948413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -423.592133 (E_RNA)
where:
Base-Base interactions energy: -296.700
where: short stacking energy: -110.955
Base-Backbone interact. energy: -1.142
local terms energy: -125.750444
where:
bonds (distance) C4'-P energy: -21.946
bonds (distance) P-C4' energy: -21.583
flat angles C4'-P-C4' energy: -29.010
flat angles P-C4'-P energy: -21.435
tors. eta vs tors. theta energy: -31.778
Dist. restrs. and SS energy: 2.644 (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: 10
=====================================
Write number: 125
Temperature: 1.350000
Total energy: -432.580591 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -432.580591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -433.980715 (E_RNA)
where:
Base-Base interactions energy: -325.096
where: short stacking energy: -117.146
Base-Backbone interact. energy: -0.855
local terms energy: -108.029375
where:
bonds (distance) C4'-P energy: -19.184
bonds (distance) P-C4' energy: -23.735
flat angles C4'-P-C4' energy: -19.519
flat angles P-C4'-P energy: -7.143
tors. eta vs tors. theta energy: -38.448
Dist. restrs. and SS energy: 1.400 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 126
Temperature: 0.900000
Total energy: -564.625933 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -564.625933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -564.769417 (E_RNA)
where:
Base-Base interactions energy: -395.796
where: short stacking energy: -150.260
Base-Backbone interact. energy: -0.003
local terms energy: -168.970746
where:
bonds (distance) C4'-P energy: -30.297
bonds (distance) P-C4' energy: -27.299
flat angles C4'-P-C4' energy: -33.815
flat angles P-C4'-P energy: -28.217
tors. eta vs tors. theta energy: -49.343
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: 2
=====================================
Write number: 126
Temperature: 0.950000
Total energy: -543.618098 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.618098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.748436 (E_RNA)
where:
Base-Base interactions energy: -394.572
where: short stacking energy: -154.885
Base-Backbone interact. energy: -0.010
local terms energy: -149.166149
where:
bonds (distance) C4'-P energy: -29.240
bonds (distance) P-C4' energy: -19.267
flat angles C4'-P-C4' energy: -33.421
flat angles P-C4'-P energy: -20.003
tors. eta vs tors. theta energy: -47.235
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: 1
=====================================
Write number: 126
Temperature: 1.000000
Total energy: -526.185478 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.185478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.654061 (E_RNA)
where:
Base-Base interactions energy: -376.253
where: short stacking energy: -143.347
Base-Backbone interact. energy: -0.367
local terms energy: -150.034543
where:
bonds (distance) C4'-P energy: -25.586
bonds (distance) P-C4' energy: -29.938
flat angles C4'-P-C4' energy: -29.260
flat angles P-C4'-P energy: -22.572
tors. eta vs tors. theta energy: -42.678
Dist. restrs. and SS energy: 0.469 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 126
Temperature: 1.050000
Total energy: -539.073304 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.073304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.338408 (E_RNA)
where:
Base-Base interactions energy: -386.893
where: short stacking energy: -150.716
Base-Backbone interact. energy: -0.043
local terms energy: -152.402718
where:
bonds (distance) C4'-P energy: -28.173
bonds (distance) P-C4' energy: -27.176
flat angles C4'-P-C4' energy: -31.398
flat angles P-C4'-P energy: -22.099
tors. eta vs tors. theta energy: -43.557
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: 126
Temperature: 1.100000
Total energy: -528.885346 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.885346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.035702 (E_RNA)
where:
Base-Base interactions energy: -374.482
where: short stacking energy: -141.509
Base-Backbone interact. energy: -0.106
local terms energy: -154.448092
where:
bonds (distance) C4'-P energy: -30.975
bonds (distance) P-C4' energy: -29.150
flat angles C4'-P-C4' energy: -29.395
flat angles P-C4'-P energy: -21.955
tors. eta vs tors. theta energy: -42.974
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: 5
=====================================
Write number: 126
Temperature: 1.150000
Total energy: -525.858935 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.858935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.320146 (E_RNA)
where:
Base-Base interactions energy: -372.493
where: short stacking energy: -143.285
Base-Backbone interact. energy: -0.284
local terms energy: -153.542567
where:
bonds (distance) C4'-P energy: -24.062
bonds (distance) P-C4' energy: -29.069
flat angles C4'-P-C4' energy: -32.129
flat angles P-C4'-P energy: -22.545
tors. eta vs tors. theta energy: -45.737
Dist. restrs. and SS energy: 0.461 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 126
Temperature: 1.200000
Total energy: -469.316320 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -469.316320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -470.712094 (E_RNA)
where:
Base-Base interactions energy: -336.147
where: short stacking energy: -128.585
Base-Backbone interact. energy: -0.320
local terms energy: -134.245633
where:
bonds (distance) C4'-P energy: -19.574
bonds (distance) P-C4' energy: -28.702
flat angles C4'-P-C4' energy: -32.972
flat angles P-C4'-P energy: -20.455
tors. eta vs tors. theta energy: -32.542
Dist. restrs. and SS energy: 1.396 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 126
Temperature: 1.250000
Total energy: -452.176959 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -452.176959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -453.028444 (E_RNA)
where:
Base-Base interactions energy: -326.193
where: short stacking energy: -111.602
Base-Backbone interact. energy: -0.705
local terms energy: -126.130462
where:
bonds (distance) C4'-P energy: -21.979
bonds (distance) P-C4' energy: -25.336
flat angles C4'-P-C4' energy: -26.480
flat angles P-C4'-P energy: -21.744
tors. eta vs tors. theta energy: -30.591
Dist. restrs. and SS energy: 0.851 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 126
Temperature: 1.300000
Total energy: -421.039376 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -421.039376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -422.198313 (E_RNA)
where:
Base-Base interactions energy: -304.056
where: short stacking energy: -109.006
Base-Backbone interact. energy: -0.061
local terms energy: -118.080865
where:
bonds (distance) C4'-P energy: -25.002
bonds (distance) P-C4' energy: -25.418
flat angles C4'-P-C4' energy: -23.427
flat angles P-C4'-P energy: -15.743
tors. eta vs tors. theta energy: -28.491
Dist. restrs. and SS energy: 1.159 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 126
Temperature: 1.350000
Total energy: -486.790967 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -486.790967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -487.211557 (E_RNA)
where:
Base-Base interactions energy: -342.825
where: short stacking energy: -126.296
Base-Backbone interact. energy: -0.060
local terms energy: -145.132569
where:
bonds (distance) C4'-P energy: -28.529
bonds (distance) P-C4' energy: -27.380
flat angles C4'-P-C4' energy: -24.767
flat angles P-C4'-P energy: -22.377
tors. eta vs tors. theta energy: -42.080
Dist. restrs. and SS energy: 0.421 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.806 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 127
Temperature: 0.900000
Total energy: -558.418254 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.418254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.698138 (E_RNA)
where:
Base-Base interactions energy: -394.372
where: short stacking energy: -158.299
Base-Backbone interact. energy: -0.001
local terms energy: -164.325216
where:
bonds (distance) C4'-P energy: -32.564
bonds (distance) P-C4' energy: -25.833
flat angles C4'-P-C4' energy: -32.995
flat angles P-C4'-P energy: -22.361
tors. eta vs tors. theta energy: -50.572
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: 1
=====================================
Write number: 127
Temperature: 0.950000
Total energy: -548.038543 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.038543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.223654 (E_RNA)
where:
Base-Base interactions energy: -395.539
where: short stacking energy: -152.711
Base-Backbone interact. energy: -0.045
local terms energy: -152.640210
where:
bonds (distance) C4'-P energy: -23.033
bonds (distance) P-C4' energy: -27.922
flat angles C4'-P-C4' energy: -34.182
flat angles P-C4'-P energy: -21.354
tors. eta vs tors. theta energy: -46.149
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: 2
=====================================
Write number: 127
Temperature: 1.000000
Total energy: -548.211500 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.211500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.610869 (E_RNA)
where:
Base-Base interactions energy: -386.895
where: short stacking energy: -148.478
Base-Backbone interact. energy: -0.001
local terms energy: -161.714407
where:
bonds (distance) C4'-P energy: -32.179
bonds (distance) P-C4' energy: -25.425
flat angles C4'-P-C4' energy: -33.853
flat angles P-C4'-P energy: -22.364
tors. eta vs tors. theta energy: -47.894
Dist. restrs. and SS energy: 0.399 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 127
Temperature: 1.050000
Total energy: -540.807635 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.807635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.452867 (E_RNA)
where:
Base-Base interactions energy: -381.744
where: short stacking energy: -153.455
Base-Backbone interact. energy: -0.026
local terms energy: -159.682591
where:
bonds (distance) C4'-P energy: -27.457
bonds (distance) P-C4' energy: -30.010
flat angles C4'-P-C4' energy: -30.621
flat angles P-C4'-P energy: -22.469
tors. eta vs tors. theta energy: -49.125
Dist. restrs. and SS energy: 0.645 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 127
Temperature: 1.100000
Total energy: -533.347249 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.347249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.234515 (E_RNA)
where:
Base-Base interactions energy: -380.038
where: short stacking energy: -150.511
Base-Backbone interact. energy: -0.003
local terms energy: -154.193973
where:
bonds (distance) C4'-P energy: -22.105
bonds (distance) P-C4' energy: -31.493
flat angles C4'-P-C4' energy: -29.303
flat angles P-C4'-P energy: -25.120
tors. eta vs tors. theta energy: -46.173
Dist. restrs. and SS energy: 0.887 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 127
Temperature: 1.150000
Total energy: -518.982298 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.982298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.286879 (E_RNA)
where:
Base-Base interactions energy: -374.211
where: short stacking energy: -144.177
Base-Backbone interact. energy: -0.029
local terms energy: -145.279611
where:
bonds (distance) C4'-P energy: -28.532
bonds (distance) P-C4' energy: -25.100
flat angles C4'-P-C4' energy: -26.521
flat angles P-C4'-P energy: -18.177
tors. eta vs tors. theta energy: -46.950
Dist. restrs. and SS energy: 0.305 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.233 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 127
Temperature: 1.200000
Total energy: -483.983725 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -483.983725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -484.589073 (E_RNA)
where:
Base-Base interactions energy: -349.659
where: short stacking energy: -128.542
Base-Backbone interact. energy: -0.859
local terms energy: -134.070489
where:
bonds (distance) C4'-P energy: -20.563
bonds (distance) P-C4' energy: -31.030
flat angles C4'-P-C4' energy: -24.504
flat angles P-C4'-P energy: -23.639
tors. eta vs tors. theta energy: -34.334
Dist. restrs. and SS energy: 0.605 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 127
Temperature: 1.250000
Total energy: -451.935864 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -451.935864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -452.432688 (E_RNA)
where:
Base-Base interactions energy: -330.732
where: short stacking energy: -115.634
Base-Backbone interact. energy: 1.112
local terms energy: -122.812848
where:
bonds (distance) C4'-P energy: -18.021
bonds (distance) P-C4' energy: -22.372
flat angles C4'-P-C4' energy: -29.173
flat angles P-C4'-P energy: -19.463
tors. eta vs tors. theta energy: -33.783
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: 8
=====================================
Write number: 127
Temperature: 1.300000
Total energy: -437.610357 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -437.610357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -439.625886 (E_RNA)
where:
Base-Base interactions energy: -312.179
where: short stacking energy: -125.076
Base-Backbone interact. energy: -0.072
local terms energy: -127.374276
where:
bonds (distance) C4'-P energy: -24.318
bonds (distance) P-C4' energy: -24.990
flat angles C4'-P-C4' energy: -24.121
flat angles P-C4'-P energy: -20.019
tors. eta vs tors. theta energy: -33.926
Dist. restrs. and SS energy: 2.016 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 127
Temperature: 1.350000
Total energy: -489.713873 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -489.713873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -489.833879 (E_RNA)
where:
Base-Base interactions energy: -351.957
where: short stacking energy: -133.772
Base-Backbone interact. energy: -0.017
local terms energy: -137.859726
where:
bonds (distance) C4'-P energy: -22.245
bonds (distance) P-C4' energy: -25.771
flat angles C4'-P-C4' energy: -29.330
flat angles P-C4'-P energy: -17.798
tors. eta vs tors. theta energy: -42.716
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: 1, replica: 1
=====================================
Write number: 128
Temperature: 0.900000
Total energy: -556.874128 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.874128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.090312 (E_RNA)
where:
Base-Base interactions energy: -395.415
where: short stacking energy: -156.685
Base-Backbone interact. energy: 0.357
local terms energy: -162.032029
where:
bonds (distance) C4'-P energy: -28.383
bonds (distance) P-C4' energy: -27.095
flat angles C4'-P-C4' energy: -33.681
flat angles P-C4'-P energy: -24.436
tors. eta vs tors. theta energy: -48.438
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: 128
Temperature: 0.950000
Total energy: -540.961448 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.961448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.351356 (E_RNA)
where:
Base-Base interactions energy: -395.922
where: short stacking energy: -157.253
Base-Backbone interact. energy: -0.110
local terms energy: -145.319634
where:
bonds (distance) C4'-P energy: -20.230
bonds (distance) P-C4' energy: -30.012
flat angles C4'-P-C4' energy: -32.438
flat angles P-C4'-P energy: -16.198
tors. eta vs tors. theta energy: -46.442
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: 2
=====================================
Write number: 128
Temperature: 1.000000
Total energy: -548.205705 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.205705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.331853 (E_RNA)
where:
Base-Base interactions energy: -390.406
where: short stacking energy: -158.163
Base-Backbone interact. energy: -0.075
local terms energy: -157.850340
where:
bonds (distance) C4'-P energy: -30.396
bonds (distance) P-C4' energy: -27.796
flat angles C4'-P-C4' energy: -30.791
flat angles P-C4'-P energy: -22.873
tors. eta vs tors. theta energy: -45.994
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: 4
=====================================
Write number: 128
Temperature: 1.050000
Total energy: -543.178997 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.178997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.443814 (E_RNA)
where:
Base-Base interactions energy: -393.240
where: short stacking energy: -160.125
Base-Backbone interact. energy: -0.003
local terms energy: -150.200209
where:
bonds (distance) C4'-P energy: -26.445
bonds (distance) P-C4' energy: -22.839
flat angles C4'-P-C4' energy: -30.889
flat angles P-C4'-P energy: -19.213
tors. eta vs tors. theta energy: -50.813
Dist. restrs. and SS energy: 0.265 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 128
Temperature: 1.100000
Total energy: -524.091004 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.091004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.241353 (E_RNA)
where:
Base-Base interactions energy: -373.773
where: short stacking energy: -142.333
Base-Backbone interact. energy: -0.018
local terms energy: -150.450591
where:
bonds (distance) C4'-P energy: -26.760
bonds (distance) P-C4' energy: -31.656
flat angles C4'-P-C4' energy: -28.790
flat angles P-C4'-P energy: -20.609
tors. eta vs tors. theta energy: -42.634
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: 9
=====================================
Write number: 128
Temperature: 1.150000
Total energy: -517.965628 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.965628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.133808 (E_RNA)
where:
Base-Base interactions energy: -372.530
where: short stacking energy: -143.421
Base-Backbone interact. energy: -0.002
local terms energy: -145.772291
where:
bonds (distance) C4'-P energy: -22.362
bonds (distance) P-C4' energy: -31.220
flat angles C4'-P-C4' energy: -29.974
flat angles P-C4'-P energy: -18.548
tors. eta vs tors. theta energy: -43.669
Dist. restrs. and SS energy: 0.168 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.170 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 128
Temperature: 1.200000
Total energy: -452.701636 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -452.701636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -453.141609 (E_RNA)
where:
Base-Base interactions energy: -328.048
where: short stacking energy: -115.725
Base-Backbone interact. energy: 2.368
local terms energy: -127.461918
where:
bonds (distance) C4'-P energy: -22.074
bonds (distance) P-C4' energy: -25.388
flat angles C4'-P-C4' energy: -29.104
flat angles P-C4'-P energy: -16.605
tors. eta vs tors. theta energy: -34.292
Dist. restrs. and SS energy: 0.440 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 128
Temperature: 1.250000
Total energy: -490.904114 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -490.904114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -491.351163 (E_RNA)
where:
Base-Base interactions energy: -358.345
where: short stacking energy: -130.509
Base-Backbone interact. energy: 5.415
local terms energy: -138.420835
where:
bonds (distance) C4'-P energy: -25.622
bonds (distance) P-C4' energy: -29.898
flat angles C4'-P-C4' energy: -27.201
flat angles P-C4'-P energy: -21.658
tors. eta vs tors. theta energy: -34.041
Dist. restrs. and SS energy: 0.447 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 128
Temperature: 1.300000
Total energy: -510.503994 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.503994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.833176 (E_RNA)
where:
Base-Base interactions energy: -366.565
where: short stacking energy: -144.921
Base-Backbone interact. energy: -0.085
local terms energy: -144.182907
where:
bonds (distance) C4'-P energy: -20.917
bonds (distance) P-C4' energy: -21.301
flat angles C4'-P-C4' energy: -33.106
flat angles P-C4'-P energy: -24.184
tors. eta vs tors. theta energy: -44.676
Dist. restrs. and SS energy: 0.329 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 128
Temperature: 1.350000
Total energy: -412.862904 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -412.862904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -414.540648 (E_RNA)
where:
Base-Base interactions energy: -311.918
where: short stacking energy: -105.510
Base-Backbone interact. energy: -0.476
local terms energy: -102.147345
where:
bonds (distance) C4'-P energy: -17.396
bonds (distance) P-C4' energy: -24.847
flat angles C4'-P-C4' energy: -18.578
flat angles P-C4'-P energy: -13.515
tors. eta vs tors. theta energy: -27.812
Dist. restrs. and SS energy: 1.678 (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: 1
=====================================
Write number: 129
Temperature: 0.900000
Total energy: -566.925381 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -566.925381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -567.094487 (E_RNA)
where:
Base-Base interactions energy: -399.349
where: short stacking energy: -154.985
Base-Backbone interact. energy: -0.012
local terms energy: -167.733871
where:
bonds (distance) C4'-P energy: -27.903
bonds (distance) P-C4' energy: -29.994
flat angles C4'-P-C4' energy: -34.400
flat angles P-C4'-P energy: -26.156
tors. eta vs tors. theta energy: -49.281
Dist. restrs. and SS energy: 0.169 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 129
Temperature: 0.950000
Total energy: -558.259720 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.259720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.465208 (E_RNA)
where:
Base-Base interactions energy: -395.292
where: short stacking energy: -154.998
Base-Backbone interact. energy: -0.282
local terms energy: -162.891747
where:
bonds (distance) C4'-P energy: -28.446
bonds (distance) P-C4' energy: -30.672
flat angles C4'-P-C4' energy: -30.987
flat angles P-C4'-P energy: -22.012
tors. eta vs tors. theta energy: -50.775
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: 6
=====================================
Write number: 129
Temperature: 1.000000
Total energy: -543.190652 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.190652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.754738 (E_RNA)
where:
Base-Base interactions energy: -382.361
where: short stacking energy: -148.132
Base-Backbone interact. energy: -0.171
local terms energy: -161.223181
where:
bonds (distance) C4'-P energy: -25.027
bonds (distance) P-C4' energy: -34.014
flat angles C4'-P-C4' energy: -31.281
flat angles P-C4'-P energy: -24.146
tors. eta vs tors. theta energy: -46.755
Dist. restrs. and SS energy: 0.564 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 129
Temperature: 1.050000
Total energy: -530.311713 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.311713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.678918 (E_RNA)
where:
Base-Base interactions energy: -377.497
where: short stacking energy: -147.709
Base-Backbone interact. energy: -0.004
local terms energy: -153.178319
where:
bonds (distance) C4'-P energy: -25.157
bonds (distance) P-C4' energy: -27.201
flat angles C4'-P-C4' energy: -29.107
flat angles P-C4'-P energy: -25.482
tors. eta vs tors. theta energy: -46.232
Dist. restrs. and SS energy: 0.367 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 129
Temperature: 1.100000
Total energy: -544.979362 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.979362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.454928 (E_RNA)
where:
Base-Base interactions energy: -391.762
where: short stacking energy: -153.910
Base-Backbone interact. energy: -0.001
local terms energy: -153.692200
where:
bonds (distance) C4'-P energy: -28.181
bonds (distance) P-C4' energy: -26.909
flat angles C4'-P-C4' energy: -29.045
flat angles P-C4'-P energy: -22.841
tors. eta vs tors. theta energy: -46.716
Dist. restrs. and SS energy: 0.476 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 129
Temperature: 1.150000
Total energy: -518.924752 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.924752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.466633 (E_RNA)
where:
Base-Base interactions energy: -378.768
where: short stacking energy: -149.330
Base-Backbone interact. energy: -0.012
local terms energy: -141.174787
where:
bonds (distance) C4'-P energy: -19.449
bonds (distance) P-C4' energy: -25.183
flat angles C4'-P-C4' energy: -28.303
flat angles P-C4'-P energy: -21.265
tors. eta vs tors. theta energy: -46.974
Dist. restrs. and SS energy: 0.542 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.489 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 129
Temperature: 1.200000
Total energy: -469.827206 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -469.827206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -472.314689 (E_RNA)
where:
Base-Base interactions energy: -325.091
where: short stacking energy: -125.668
Base-Backbone interact. energy: -0.008
local terms energy: -147.215808
where:
bonds (distance) C4'-P energy: -28.333
bonds (distance) P-C4' energy: -28.827
flat angles C4'-P-C4' energy: -33.669
flat angles P-C4'-P energy: -22.350
tors. eta vs tors. theta energy: -34.037
Dist. restrs. and SS energy: 2.487 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 129
Temperature: 1.250000
Total energy: -517.523825 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.523825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.648432 (E_RNA)
where:
Base-Base interactions energy: -377.878
where: short stacking energy: -146.763
Base-Backbone interact. energy: -0.056
local terms energy: -139.885418
where:
bonds (distance) C4'-P energy: -21.638
bonds (distance) P-C4' energy: -25.857
flat angles C4'-P-C4' energy: -29.052
flat angles P-C4'-P energy: -17.273
tors. eta vs tors. theta energy: -46.065
Dist. restrs. and SS energy: 0.125 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.170 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 129
Temperature: 1.300000
Total energy: -461.058672 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -461.058672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -462.473274 (E_RNA)
where:
Base-Base interactions energy: -337.572
where: short stacking energy: -127.864
Base-Backbone interact. energy: 1.437
local terms energy: -126.338864
where:
bonds (distance) C4'-P energy: -13.871
bonds (distance) P-C4' energy: -25.532
flat angles C4'-P-C4' energy: -32.296
flat angles P-C4'-P energy: -19.147
tors. eta vs tors. theta energy: -35.492
Dist. restrs. and SS energy: 1.415 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 129
Temperature: 1.350000
Total energy: -387.602830 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -387.602830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -393.610834 (E_RNA)
where:
Base-Base interactions energy: -277.001
where: short stacking energy: -110.522
Base-Backbone interact. energy: -0.074
local terms energy: -116.535275
where:
bonds (distance) C4'-P energy: -25.409
bonds (distance) P-C4' energy: -25.913
flat angles C4'-P-C4' energy: -17.162
flat angles P-C4'-P energy: -17.872
tors. eta vs tors. theta energy: -30.179
Dist. restrs. and SS energy: 6.008 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 130
Temperature: 0.900000
Total energy: -569.505516 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -569.505516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -569.868560 (E_RNA)
where:
Base-Base interactions energy: -402.357
where: short stacking energy: -162.519
Base-Backbone interact. energy: -0.010
local terms energy: -167.501495
where:
bonds (distance) C4'-P energy: -27.614
bonds (distance) P-C4' energy: -29.357
flat angles C4'-P-C4' energy: -35.335
flat angles P-C4'-P energy: -25.382
tors. eta vs tors. theta energy: -49.814
Dist. restrs. and SS energy: 0.363 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 130
Temperature: 0.950000
Total energy: -551.749981 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.749981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.995399 (E_RNA)
where:
Base-Base interactions energy: -396.777
where: short stacking energy: -158.305
Base-Backbone interact. energy: -0.005
local terms energy: -155.212977
where:
bonds (distance) C4'-P energy: -28.115
bonds (distance) P-C4' energy: -22.069
flat angles C4'-P-C4' energy: -33.182
flat angles P-C4'-P energy: -22.615
tors. eta vs tors. theta energy: -49.232
Dist. restrs. and SS energy: 0.245 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 130
Temperature: 1.000000
Total energy: -548.216324 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.216324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.647539 (E_RNA)
where:
Base-Base interactions energy: -385.234
where: short stacking energy: -152.738
Base-Backbone interact. energy: -0.003
local terms energy: -163.410847
where:
bonds (distance) C4'-P energy: -30.494
bonds (distance) P-C4' energy: -22.294
flat angles C4'-P-C4' energy: -35.241
flat angles P-C4'-P energy: -27.398
tors. eta vs tors. theta energy: -47.985
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: 6
=====================================
Write number: 130
Temperature: 1.050000
Total energy: -519.731151 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.731151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.148247 (E_RNA)
where:
Base-Base interactions energy: -374.412
where: short stacking energy: -143.333
Base-Backbone interact. energy: -0.129
local terms energy: -145.607449
where:
bonds (distance) C4'-P energy: -24.158
bonds (distance) P-C4' energy: -29.776
flat angles C4'-P-C4' energy: -29.194
flat angles P-C4'-P energy: -20.429
tors. eta vs tors. theta energy: -42.052
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: 9
=====================================
Write number: 130
Temperature: 1.100000
Total energy: -543.009599 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.009599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.126627 (E_RNA)
where:
Base-Base interactions energy: -384.733
where: short stacking energy: -153.695
Base-Backbone interact. energy: -0.001
local terms energy: -158.392057
where:
bonds (distance) C4'-P energy: -30.798
bonds (distance) P-C4' energy: -27.570
flat angles C4'-P-C4' energy: -32.917
flat angles P-C4'-P energy: -20.313
tors. eta vs tors. theta energy: -46.794
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: 4
=====================================
Write number: 130
Temperature: 1.150000
Total energy: -533.892833 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.892833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.136282 (E_RNA)
where:
Base-Base interactions energy: -382.554
where: short stacking energy: -152.450
Base-Backbone interact. energy: -0.016
local terms energy: -151.690927
where:
bonds (distance) C4'-P energy: -24.689
bonds (distance) P-C4' energy: -27.651
flat angles C4'-P-C4' energy: -29.126
flat angles P-C4'-P energy: -24.501
tors. eta vs tors. theta energy: -45.724
Dist. restrs. and SS energy: 0.243 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.125 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 130
Temperature: 1.200000
Total energy: -519.676752 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.676752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.855901 (E_RNA)
where:
Base-Base interactions energy: -379.445
where: short stacking energy: -148.061
Base-Backbone interact. energy: -0.246
local terms energy: -140.164180
where:
bonds (distance) C4'-P energy: -21.719
bonds (distance) P-C4' energy: -21.203
flat angles C4'-P-C4' energy: -26.254
flat angles P-C4'-P energy: -22.572
tors. eta vs tors. theta energy: -48.416
Dist. restrs. and SS energy: 0.179 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 130
Temperature: 1.250000
Total energy: -449.076497 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -449.076497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -449.408200 (E_RNA)
where:
Base-Base interactions energy: -336.827
where: short stacking energy: -119.658
Base-Backbone interact. energy: -0.017
local terms energy: -112.564129
where:
bonds (distance) C4'-P energy: -14.252
bonds (distance) P-C4' energy: -15.948
flat angles C4'-P-C4' energy: -29.957
flat angles P-C4'-P energy: -18.314
tors. eta vs tors. theta energy: -34.094
Dist. restrs. and SS energy: 0.332 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 130
Temperature: 1.300000
Total energy: -441.771935 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -441.771935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -442.717219 (E_RNA)
where:
Base-Base interactions energy: -329.915
where: short stacking energy: -121.347
Base-Backbone interact. energy: 2.335
local terms energy: -115.137099
where:
bonds (distance) C4'-P energy: -17.929
bonds (distance) P-C4' energy: -20.710
flat angles C4'-P-C4' energy: -22.468
flat angles P-C4'-P energy: -22.632
tors. eta vs tors. theta energy: -31.400
Dist. restrs. and SS energy: 0.945 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 130
Temperature: 1.350000
Total energy: -445.200009 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -445.200009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -449.149183 (E_RNA)
where:
Base-Base interactions energy: -325.513
where: short stacking energy: -117.031
Base-Backbone interact. energy: -1.069
local terms energy: -122.567311
where:
bonds (distance) C4'-P energy: -24.209
bonds (distance) P-C4' energy: -18.798
flat angles C4'-P-C4' energy: -27.721
flat angles P-C4'-P energy: -21.931
tors. eta vs tors. theta energy: -29.907
Dist. restrs. and SS energy: 3.949 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 131
Temperature: 0.900000
Total energy: -555.837665 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.837665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.930020 (E_RNA)
where:
Base-Base interactions energy: -400.355
where: short stacking energy: -152.174
Base-Backbone interact. energy: -0.026
local terms energy: -155.548672
where:
bonds (distance) C4'-P energy: -27.901
bonds (distance) P-C4' energy: -28.127
flat angles C4'-P-C4' energy: -30.852
flat angles P-C4'-P energy: -21.325
tors. eta vs tors. theta energy: -47.344
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: 2, replica: 5
=====================================
Write number: 131
Temperature: 0.950000
Total energy: -554.178865 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.178865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.453575 (E_RNA)
where:
Base-Base interactions energy: -392.340
where: short stacking energy: -159.454
Base-Backbone interact. energy: -0.008
local terms energy: -162.105145
where:
bonds (distance) C4'-P energy: -25.424
bonds (distance) P-C4' energy: -31.224
flat angles C4'-P-C4' energy: -35.348
flat angles P-C4'-P energy: -19.823
tors. eta vs tors. theta energy: -50.287
Dist. restrs. and SS energy: 0.275 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 131
Temperature: 1.000000
Total energy: -541.172743 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.172743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.392918 (E_RNA)
where:
Base-Base interactions energy: -383.058
where: short stacking energy: -151.951
Base-Backbone interact. energy: -0.022
local terms energy: -159.339152
where:
bonds (distance) C4'-P energy: -27.928
bonds (distance) P-C4' energy: -32.729
flat angles C4'-P-C4' energy: -30.029
flat angles P-C4'-P energy: -23.364
tors. eta vs tors. theta energy: -45.289
Dist. restrs. and SS energy: 0.220 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.026 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 131
Temperature: 1.050000
Total energy: -545.692666 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.692666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.830904 (E_RNA)
where:
Base-Base interactions energy: -395.026
where: short stacking energy: -147.853
Base-Backbone interact. energy: -0.004
local terms energy: -150.800871
where:
bonds (distance) C4'-P energy: -23.275
bonds (distance) P-C4' energy: -28.796
flat angles C4'-P-C4' energy: -30.370
flat angles P-C4'-P energy: -23.877
tors. eta vs tors. theta energy: -44.483
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: 6
=====================================
Write number: 131
Temperature: 1.100000
Total energy: -514.314698 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.314698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.646071 (E_RNA)
where:
Base-Base interactions energy: -384.012
where: short stacking energy: -154.387
Base-Backbone interact. energy: 0.990
local terms energy: -131.624160
where:
bonds (distance) C4'-P energy: -23.300
bonds (distance) P-C4' energy: -14.578
flat angles C4'-P-C4' energy: -29.742
flat angles P-C4'-P energy: -15.989
tors. eta vs tors. theta energy: -48.015
Dist. restrs. and SS energy: 0.331 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 131
Temperature: 1.150000
Total energy: -519.802506 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.802506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.055963 (E_RNA)
where:
Base-Base interactions energy: -378.502
where: short stacking energy: -145.836
Base-Backbone interact. energy: -0.024
local terms energy: -142.126371
where:
bonds (distance) C4'-P energy: -25.003
bonds (distance) P-C4' energy: -23.965
flat angles C4'-P-C4' energy: -26.324
flat angles P-C4'-P energy: -21.197
tors. eta vs tors. theta energy: -45.636
Dist. restrs. and SS energy: 0.253 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.597 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 131
Temperature: 1.200000
Total energy: -527.180484 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.180484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.881823 (E_RNA)
where:
Base-Base interactions energy: -370.084
where: short stacking energy: -148.434
Base-Backbone interact. energy: -0.001
local terms energy: -157.884716
where:
bonds (distance) C4'-P energy: -31.418
bonds (distance) P-C4' energy: -23.172
flat angles C4'-P-C4' energy: -33.365
flat angles P-C4'-P energy: -22.622
tors. eta vs tors. theta energy: -47.309
Dist. restrs. and SS energy: 0.701 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.089 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 131
Temperature: 1.250000
Total energy: -466.045837 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -466.045837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -467.843557 (E_RNA)
where:
Base-Base interactions energy: -332.034
where: short stacking energy: -132.351
Base-Backbone interact. energy: 0.074
local terms energy: -135.883543
where:
bonds (distance) C4'-P energy: -22.653
bonds (distance) P-C4' energy: -26.114
flat angles C4'-P-C4' energy: -27.899
flat angles P-C4'-P energy: -21.126
tors. eta vs tors. theta energy: -38.090
Dist. restrs. and SS energy: 1.798 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 131
Temperature: 1.300000
Total energy: -445.756688 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -445.756688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -446.318534 (E_RNA)
where:
Base-Base interactions energy: -330.020
where: short stacking energy: -113.213
Base-Backbone interact. energy: -1.056
local terms energy: -115.242484
where:
bonds (distance) C4'-P energy: -19.826
bonds (distance) P-C4' energy: -25.379
flat angles C4'-P-C4' energy: -25.288
flat angles P-C4'-P energy: -15.367
tors. eta vs tors. theta energy: -29.382
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: 7
=====================================
Write number: 131
Temperature: 1.350000
Total energy: -440.023664 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -440.023664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -442.718986 (E_RNA)
where:
Base-Base interactions energy: -326.067
where: short stacking energy: -121.890
Base-Backbone interact. energy: 0.699
local terms energy: -117.350426
where:
bonds (distance) C4'-P energy: -17.895
bonds (distance) P-C4' energy: -18.148
flat angles C4'-P-C4' energy: -28.170
flat angles P-C4'-P energy: -16.532
tors. eta vs tors. theta energy: -36.605
Dist. restrs. and SS energy: 2.695 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 132
Temperature: 0.900000
Total energy: -563.937642 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.937642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -564.137120 (E_RNA)
where:
Base-Base interactions energy: -401.072
where: short stacking energy: -159.074
Base-Backbone interact. energy: -0.030
local terms energy: -163.035322
where:
bonds (distance) C4'-P energy: -27.493
bonds (distance) P-C4' energy: -27.297
flat angles C4'-P-C4' energy: -35.234
flat angles P-C4'-P energy: -23.107
tors. eta vs tors. theta energy: -49.905
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: 2
=====================================
Write number: 132
Temperature: 0.950000
Total energy: -550.064085 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.064085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.508631 (E_RNA)
where:
Base-Base interactions energy: -393.870
where: short stacking energy: -160.663
Base-Backbone interact. energy: -0.001
local terms energy: -156.637618
where:
bonds (distance) C4'-P energy: -29.028
bonds (distance) P-C4' energy: -22.785
flat angles C4'-P-C4' energy: -33.682
flat angles P-C4'-P energy: -22.875
tors. eta vs tors. theta energy: -48.267
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: 1
=====================================
Write number: 132
Temperature: 1.000000
Total energy: -529.173393 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.173393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.779937 (E_RNA)
where:
Base-Base interactions energy: -376.312
where: short stacking energy: -143.025
Base-Backbone interact. energy: -0.003
local terms energy: -153.464451
where:
bonds (distance) C4'-P energy: -28.912
bonds (distance) P-C4' energy: -30.169
flat angles C4'-P-C4' energy: -25.681
flat angles P-C4'-P energy: -22.257
tors. eta vs tors. theta energy: -46.446
Dist. restrs. and SS energy: 0.607 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 132
Temperature: 1.050000
Total energy: -533.552792 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.552792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.694722 (E_RNA)
where:
Base-Base interactions energy: -385.701
where: short stacking energy: -145.696
Base-Backbone interact. energy: -0.003
local terms energy: -147.991396
where:
bonds (distance) C4'-P energy: -31.535
bonds (distance) P-C4' energy: -21.423
flat angles C4'-P-C4' energy: -27.798
flat angles P-C4'-P energy: -20.813
tors. eta vs tors. theta energy: -46.422
Dist. restrs. and SS energy: 0.142 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 132
Temperature: 1.100000
Total energy: -535.802482 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.802482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.056732 (E_RNA)
where:
Base-Base interactions energy: -379.712
where: short stacking energy: -149.774
Base-Backbone interact. energy: -0.033
local terms energy: -157.821341
where:
bonds (distance) C4'-P energy: -22.533
bonds (distance) P-C4' energy: -26.885
flat angles C4'-P-C4' energy: -34.440
flat angles P-C4'-P energy: -23.675
tors. eta vs tors. theta energy: -50.289
Dist. restrs. and SS energy: 0.254 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.510 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 132
Temperature: 1.150000
Total energy: -516.813991 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.813991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.273824 (E_RNA)
where:
Base-Base interactions energy: -367.313
where: short stacking energy: -148.884
Base-Backbone interact. energy: -0.204
local terms energy: -149.756821
where:
bonds (distance) C4'-P energy: -26.321
bonds (distance) P-C4' energy: -26.539
flat angles C4'-P-C4' energy: -31.713
flat angles P-C4'-P energy: -18.772
tors. eta vs tors. theta energy: -46.413
Dist. restrs. and SS energy: 0.460 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 132
Temperature: 1.200000
Total energy: -512.013411 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.013411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.175569 (E_RNA)
where:
Base-Base interactions energy: -375.152
where: short stacking energy: -149.662
Base-Backbone interact. energy: -0.298
local terms energy: -136.725711
where:
bonds (distance) C4'-P energy: -18.385
bonds (distance) P-C4' energy: -21.546
flat angles C4'-P-C4' energy: -30.467
flat angles P-C4'-P energy: -20.568
tors. eta vs tors. theta energy: -45.760
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: 3
=====================================
Write number: 132
Temperature: 1.250000
Total energy: -445.965400 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -445.965400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -447.286101 (E_RNA)
where:
Base-Base interactions energy: -336.593
where: short stacking energy: -125.991
Base-Backbone interact. energy: 0.690
local terms energy: -111.382599
where:
bonds (distance) C4'-P energy: -18.559
bonds (distance) P-C4' energy: -20.652
flat angles C4'-P-C4' energy: -24.714
flat angles P-C4'-P energy: -15.263
tors. eta vs tors. theta energy: -32.195
Dist. restrs. and SS energy: 1.321 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 132
Temperature: 1.300000
Total energy: -454.783169 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -454.783169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -456.436670 (E_RNA)
where:
Base-Base interactions energy: -328.617
where: short stacking energy: -124.446
Base-Backbone interact. energy: -0.632
local terms energy: -127.187480
where:
bonds (distance) C4'-P energy: -14.559
bonds (distance) P-C4' energy: -26.138
flat angles C4'-P-C4' energy: -30.311
flat angles P-C4'-P energy: -21.283
tors. eta vs tors. theta energy: -34.897
Dist. restrs. and SS energy: 1.654 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 132
Temperature: 1.350000
Total energy: -445.930293 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -445.930293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -446.461514 (E_RNA)
where:
Base-Base interactions energy: -346.373
where: short stacking energy: -131.826
Base-Backbone interact. energy: -0.148
local terms energy: -99.941096
where:
bonds (distance) C4'-P energy: -21.336
bonds (distance) P-C4' energy: -7.905
flat angles C4'-P-C4' energy: -20.844
flat angles P-C4'-P energy: -10.241
tors. eta vs tors. theta energy: -39.615
Dist. restrs. and SS energy: 0.531 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 133
Temperature: 0.900000
Total energy: -562.668061 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.668061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.037614 (E_RNA)
where:
Base-Base interactions energy: -399.193
where: short stacking energy: -157.606
Base-Backbone interact. energy: -0.049
local terms energy: -163.794794
where:
bonds (distance) C4'-P energy: -28.287
bonds (distance) P-C4' energy: -30.868
flat angles C4'-P-C4' energy: -32.731
flat angles P-C4'-P energy: -22.614
tors. eta vs tors. theta energy: -49.295
Dist. restrs. and SS energy: 0.370 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 133
Temperature: 0.950000
Total energy: -551.503837 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.503837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.863267 (E_RNA)
where:
Base-Base interactions energy: -393.338
where: short stacking energy: -154.727
Base-Backbone interact. energy: -0.215
local terms energy: -158.310127
where:
bonds (distance) C4'-P energy: -31.823
bonds (distance) P-C4' energy: -29.868
flat angles C4'-P-C4' energy: -30.343
flat angles P-C4'-P energy: -19.530
tors. eta vs tors. theta energy: -46.747
Dist. restrs. and SS energy: 0.359 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 133
Temperature: 1.000000
Total energy: -527.702217 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.702217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.841807 (E_RNA)
where:
Base-Base interactions energy: -383.528
where: short stacking energy: -148.427
Base-Backbone interact. energy: -0.009
local terms energy: -144.304901
where:
bonds (distance) C4'-P energy: -22.652
bonds (distance) P-C4' energy: -29.037
flat angles C4'-P-C4' energy: -30.121
flat angles P-C4'-P energy: -19.946
tors. eta vs tors. theta energy: -42.550
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: 10
=====================================
Write number: 133
Temperature: 1.050000
Total energy: -537.600267 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.600267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.654467 (E_RNA)
where:
Base-Base interactions energy: -388.728
where: short stacking energy: -150.948
Base-Backbone interact. energy: -0.240
local terms energy: -148.686642
where:
bonds (distance) C4'-P energy: -23.639
bonds (distance) P-C4' energy: -21.477
flat angles C4'-P-C4' energy: -28.924
flat angles P-C4'-P energy: -24.323
tors. eta vs tors. theta energy: -50.324
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: 133
Temperature: 1.100000
Total energy: -535.907397 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.907397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.422869 (E_RNA)
where:
Base-Base interactions energy: -380.929
where: short stacking energy: -142.407
Base-Backbone interact. energy: -0.043
local terms energy: -155.450931
where:
bonds (distance) C4'-P energy: -32.689
bonds (distance) P-C4' energy: -24.746
flat angles C4'-P-C4' energy: -32.716
flat angles P-C4'-P energy: -19.420
tors. eta vs tors. theta energy: -45.880
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: 4
=====================================
Write number: 133
Temperature: 1.150000
Total energy: -533.447296 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.447296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.513498 (E_RNA)
where:
Base-Base interactions energy: -377.357
where: short stacking energy: -148.498
Base-Backbone interact. energy: -0.633
local terms energy: -155.522980
where:
bonds (distance) C4'-P energy: -23.298
bonds (distance) P-C4' energy: -30.848
flat angles C4'-P-C4' energy: -31.587
flat angles P-C4'-P energy: -20.836
tors. eta vs tors. theta energy: -48.953
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: 7, replica: 6
=====================================
Write number: 133
Temperature: 1.200000
Total energy: -509.569971 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.569971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.729200 (E_RNA)
where:
Base-Base interactions energy: -363.842
where: short stacking energy: -144.802
Base-Backbone interact. energy: -0.125
local terms energy: -145.762571
where:
bonds (distance) C4'-P energy: -27.691
bonds (distance) P-C4' energy: -25.856
flat angles C4'-P-C4' energy: -27.325
flat angles P-C4'-P energy: -19.759
tors. eta vs tors. theta energy: -45.130
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: 8, replica: 7
=====================================
Write number: 133
Temperature: 1.250000
Total energy: -464.514406 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -464.514406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -465.713914 (E_RNA)
where:
Base-Base interactions energy: -328.924
where: short stacking energy: -122.645
Base-Backbone interact. energy: 0.052
local terms energy: -136.841987
where:
bonds (distance) C4'-P energy: -20.310
bonds (distance) P-C4' energy: -28.213
flat angles C4'-P-C4' energy: -28.676
flat angles P-C4'-P energy: -25.942
tors. eta vs tors. theta energy: -33.701
Dist. restrs. and SS energy: 1.200 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 133
Temperature: 1.300000
Total energy: -445.339264 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -445.339264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -446.761161 (E_RNA)
where:
Base-Base interactions energy: -324.307
where: short stacking energy: -122.608
Base-Backbone interact. energy: 0.926
local terms energy: -123.379571
where:
bonds (distance) C4'-P energy: -25.242
bonds (distance) P-C4' energy: -20.020
flat angles C4'-P-C4' energy: -26.883
flat angles P-C4'-P energy: -15.850
tors. eta vs tors. theta energy: -35.385
Dist. restrs. and SS energy: 1.422 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 133
Temperature: 1.350000
Total energy: -474.373105 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -474.373105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -475.020803 (E_RNA)
where:
Base-Base interactions energy: -349.583
where: short stacking energy: -130.873
Base-Backbone interact. energy: -0.046
local terms energy: -125.517851
where:
bonds (distance) C4'-P energy: -15.622
bonds (distance) P-C4' energy: -19.231
flat angles C4'-P-C4' energy: -27.341
flat angles P-C4'-P energy: -17.711
tors. eta vs tors. theta energy: -45.612
Dist. restrs. and SS energy: 0.648 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.127 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 134
Temperature: 0.900000
Total energy: -564.716755 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -564.716755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -564.960274 (E_RNA)
where:
Base-Base interactions energy: -396.507
where: short stacking energy: -158.881
Base-Backbone interact. energy: -0.591
local terms energy: -167.862766
where:
bonds (distance) C4'-P energy: -21.921
bonds (distance) P-C4' energy: -35.716
flat angles C4'-P-C4' energy: -33.786
flat angles P-C4'-P energy: -26.615
tors. eta vs tors. theta energy: -49.825
Dist. restrs. and SS energy: 0.244 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 134
Temperature: 0.950000
Total energy: -551.239937 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.239937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.484169 (E_RNA)
where:
Base-Base interactions energy: -393.898
where: short stacking energy: -164.116
Base-Backbone interact. energy: -0.002
local terms energy: -157.583998
where:
bonds (distance) C4'-P energy: -28.111
bonds (distance) P-C4' energy: -22.463
flat angles C4'-P-C4' energy: -35.268
flat angles P-C4'-P energy: -23.495
tors. eta vs tors. theta energy: -48.247
Dist. restrs. and SS energy: 0.244 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 134
Temperature: 1.000000
Total energy: -538.317206 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.317206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.613352 (E_RNA)
where:
Base-Base interactions energy: -386.844
where: short stacking energy: -153.598
Base-Backbone interact. energy: -0.054
local terms energy: -152.257630
where:
bonds (distance) C4'-P energy: -26.098
bonds (distance) P-C4' energy: -26.187
flat angles C4'-P-C4' energy: -32.991
flat angles P-C4'-P energy: -22.447
tors. eta vs tors. theta energy: -44.535
Dist. restrs. and SS energy: 0.296 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.542 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 134
Temperature: 1.050000
Total energy: -538.655903 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.655903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.866154 (E_RNA)
where:
Base-Base interactions energy: -388.424
where: short stacking energy: -152.472
Base-Backbone interact. energy: -0.097
local terms energy: -150.345052
where:
bonds (distance) C4'-P energy: -26.406
bonds (distance) P-C4' energy: -24.873
flat angles C4'-P-C4' energy: -32.208
flat angles P-C4'-P energy: -18.258
tors. eta vs tors. theta energy: -48.600
Dist. restrs. and SS energy: 0.210 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 134
Temperature: 1.100000
Total energy: -531.189639 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.189639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.358947 (E_RNA)
where:
Base-Base interactions energy: -389.699
where: short stacking energy: -150.538
Base-Backbone interact. energy: -0.167
local terms energy: -142.022438
where:
bonds (distance) C4'-P energy: -19.572
bonds (distance) P-C4' energy: -31.027
flat angles C4'-P-C4' energy: -26.699
flat angles P-C4'-P energy: -17.995
tors. eta vs tors. theta energy: -46.729
Dist. restrs. and SS energy: 0.169 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.530 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 134
Temperature: 1.150000
Total energy: -518.412245 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.412245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.857973 (E_RNA)
where:
Base-Base interactions energy: -371.587
where: short stacking energy: -145.276
Base-Backbone interact. energy: -0.027
local terms energy: -147.244085
where:
bonds (distance) C4'-P energy: -32.909
bonds (distance) P-C4' energy: -24.301
flat angles C4'-P-C4' energy: -27.037
flat angles P-C4'-P energy: -16.941
tors. eta vs tors. theta energy: -46.056
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: 6
=====================================
Write number: 134
Temperature: 1.200000
Total energy: -511.649936 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.649936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.976124 (E_RNA)
where:
Base-Base interactions energy: -366.470
where: short stacking energy: -143.839
Base-Backbone interact. energy: -0.004
local terms energy: -145.501902
where:
bonds (distance) C4'-P energy: -17.802
bonds (distance) P-C4' energy: -31.238
flat angles C4'-P-C4' energy: -25.531
flat angles P-C4'-P energy: -25.028
tors. eta vs tors. theta energy: -45.903
Dist. restrs. and SS energy: 0.326 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 134
Temperature: 1.250000
Total energy: -454.014343 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -454.014343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -454.973818 (E_RNA)
where:
Base-Base interactions energy: -342.410
where: short stacking energy: -124.187
Base-Backbone interact. energy: -0.476
local terms energy: -112.088061
where:
bonds (distance) C4'-P energy: -17.623
bonds (distance) P-C4' energy: -15.243
flat angles C4'-P-C4' energy: -25.729
flat angles P-C4'-P energy: -16.266
tors. eta vs tors. theta energy: -37.227
Dist. restrs. and SS energy: 0.959 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 134
Temperature: 1.300000
Total energy: -443.716079 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -443.716079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -445.072913 (E_RNA)
where:
Base-Base interactions energy: -323.798
where: short stacking energy: -124.796
Base-Backbone interact. energy: -0.042
local terms energy: -121.232972
where:
bonds (distance) C4'-P energy: -17.981
bonds (distance) P-C4' energy: -28.164
flat angles C4'-P-C4' energy: -25.134
flat angles P-C4'-P energy: -16.409
tors. eta vs tors. theta energy: -33.544
Dist. restrs. and SS energy: 1.357 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 134
Temperature: 1.350000
Total energy: -486.189586 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -486.189586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -486.750566 (E_RNA)
where:
Base-Base interactions energy: -351.453
where: short stacking energy: -135.201
Base-Backbone interact. energy: -0.013
local terms energy: -135.283870
where:
bonds (distance) C4'-P energy: -21.830
bonds (distance) P-C4' energy: -19.034
flat angles C4'-P-C4' energy: -28.061
flat angles P-C4'-P energy: -19.432
tors. eta vs tors. theta energy: -46.927
Dist. restrs. and SS energy: 0.561 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 135
Temperature: 0.900000
Total energy: -565.569812 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.569812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.792542 (E_RNA)
where:
Base-Base interactions energy: -399.370
where: short stacking energy: -162.965
Base-Backbone interact. energy: -0.023
local terms energy: -166.399527
where:
bonds (distance) C4'-P energy: -31.699
bonds (distance) P-C4' energy: -24.204
flat angles C4'-P-C4' energy: -35.003
flat angles P-C4'-P energy: -24.912
tors. eta vs tors. theta energy: -50.581
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: 135
Temperature: 0.950000
Total energy: -561.218447 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.218447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.480566 (E_RNA)
where:
Base-Base interactions energy: -397.923
where: short stacking energy: -155.957
Base-Backbone interact. energy: -0.010
local terms energy: -164.285357
where:
bonds (distance) C4'-P energy: -26.378
bonds (distance) P-C4' energy: -32.738
flat angles C4'-P-C4' energy: -32.360
flat angles P-C4'-P energy: -24.198
tors. eta vs tors. theta energy: -48.611
Dist. restrs. and SS energy: 0.262 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.738 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 135
Temperature: 1.000000
Total energy: -544.624569 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.624569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.839835 (E_RNA)
where:
Base-Base interactions energy: -384.309
where: short stacking energy: -151.582
Base-Backbone interact. energy: -0.081
local terms energy: -160.450198
where:
bonds (distance) C4'-P energy: -26.594
bonds (distance) P-C4' energy: -26.759
flat angles C4'-P-C4' energy: -32.910
flat angles P-C4'-P energy: -24.400
tors. eta vs tors. theta energy: -49.787
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: 135
Temperature: 1.050000
Total energy: -547.153126 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.153126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.301166 (E_RNA)
where:
Base-Base interactions energy: -386.748
where: short stacking energy: -154.272
Base-Backbone interact. energy: -0.476
local terms energy: -160.076600
where:
bonds (distance) C4'-P energy: -26.385
bonds (distance) P-C4' energy: -25.860
flat angles C4'-P-C4' energy: -31.515
flat angles P-C4'-P energy: -28.137
tors. eta vs tors. theta energy: -48.180
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: 5, replica: 1
=====================================
Write number: 135
Temperature: 1.100000
Total energy: -528.326968 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.326968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.489592 (E_RNA)
where:
Base-Base interactions energy: -371.609
where: short stacking energy: -139.741
Base-Backbone interact. energy: -0.005
local terms energy: -156.875705
where:
bonds (distance) C4'-P energy: -28.508
bonds (distance) P-C4' energy: -29.327
flat angles C4'-P-C4' energy: -31.891
flat angles P-C4'-P energy: -22.443
tors. eta vs tors. theta energy: -44.707
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: 4
=====================================
Write number: 135
Temperature: 1.150000
Total energy: -528.670915 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.670915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.748308 (E_RNA)
where:
Base-Base interactions energy: -380.784
where: short stacking energy: -146.782
Base-Backbone interact. energy: -0.000
local terms energy: -147.964460
where:
bonds (distance) C4'-P energy: -20.750
bonds (distance) P-C4' energy: -27.883
flat angles C4'-P-C4' energy: -29.333
flat angles P-C4'-P energy: -22.738
tors. eta vs tors. theta energy: -47.260
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: 7, replica: 6
=====================================
Write number: 135
Temperature: 1.200000
Total energy: -499.661139 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.661139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.794442 (E_RNA)
where:
Base-Base interactions energy: -358.448
where: short stacking energy: -133.768
Base-Backbone interact. energy: -0.052
local terms energy: -141.294673
where:
bonds (distance) C4'-P energy: -26.649
bonds (distance) P-C4' energy: -26.524
flat angles C4'-P-C4' energy: -25.613
flat angles P-C4'-P energy: -20.253
tors. eta vs tors. theta energy: -42.255
Dist. restrs. and SS energy: 0.133 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 135
Temperature: 1.250000
Total energy: -467.709759 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -467.709759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -468.195870 (E_RNA)
where:
Base-Base interactions energy: -348.442
where: short stacking energy: -132.647
Base-Backbone interact. energy: 2.557
local terms energy: -122.310662
where:
bonds (distance) C4'-P energy: -21.693
bonds (distance) P-C4' energy: -20.929
flat angles C4'-P-C4' energy: -26.930
flat angles P-C4'-P energy: -19.096
tors. eta vs tors. theta energy: -33.663
Dist. restrs. and SS energy: 0.486 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 135
Temperature: 1.300000
Total energy: -457.052676 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -457.052676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -458.165843 (E_RNA)
where:
Base-Base interactions energy: -321.459
where: short stacking energy: -122.214
Base-Backbone interact. energy: -0.061
local terms energy: -136.645472
where:
bonds (distance) C4'-P energy: -27.721
bonds (distance) P-C4' energy: -27.032
flat angles C4'-P-C4' energy: -23.687
flat angles P-C4'-P energy: -23.175
tors. eta vs tors. theta energy: -35.030
Dist. restrs. and SS energy: 1.113 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 135
Temperature: 1.350000
Total energy: -495.122236 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -495.122236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -495.740519 (E_RNA)
where:
Base-Base interactions energy: -361.456
where: short stacking energy: -138.631
Base-Backbone interact. energy: -0.159
local terms energy: -134.125654
where:
bonds (distance) C4'-P energy: -20.771
bonds (distance) P-C4' energy: -23.416
flat angles C4'-P-C4' energy: -30.274
flat angles P-C4'-P energy: -14.740
tors. eta vs tors. theta energy: -44.925
Dist. restrs. and SS energy: 0.618 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 136
Temperature: 0.900000
Total energy: -560.291927 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.291927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.655297 (E_RNA)
where:
Base-Base interactions energy: -395.932
where: short stacking energy: -157.590
Base-Backbone interact. energy: -0.041
local terms energy: -164.976561
where:
bonds (distance) C4'-P energy: -24.976
bonds (distance) P-C4' energy: -34.194
flat angles C4'-P-C4' energy: -34.659
flat angles P-C4'-P energy: -23.294
tors. eta vs tors. theta energy: -47.853
Dist. restrs. and SS energy: 0.363 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.295 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 136
Temperature: 0.950000
Total energy: -555.015613 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.015613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.215434 (E_RNA)
where:
Base-Base interactions energy: -388.709
where: short stacking energy: -154.821
Base-Backbone interact. energy: -0.008
local terms energy: -166.498932
where:
bonds (distance) C4'-P energy: -33.363
bonds (distance) P-C4' energy: -28.969
flat angles C4'-P-C4' energy: -29.848
flat angles P-C4'-P energy: -26.151
tors. eta vs tors. theta energy: -48.167
Dist. restrs. and SS energy: 0.200 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 136
Temperature: 1.000000
Total energy: -547.463521 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.463521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.737581 (E_RNA)
where:
Base-Base interactions energy: -385.524
where: short stacking energy: -148.364
Base-Backbone interact. energy: -0.040
local terms energy: -162.173786
where:
bonds (distance) C4'-P energy: -25.048
bonds (distance) P-C4' energy: -29.351
flat angles C4'-P-C4' energy: -32.641
flat angles P-C4'-P energy: -25.435
tors. eta vs tors. theta energy: -49.699
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: 9
=====================================
Write number: 136
Temperature: 1.050000
Total energy: -542.616845 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.616845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.858343 (E_RNA)
where:
Base-Base interactions energy: -387.262
where: short stacking energy: -149.661
Base-Backbone interact. energy: -0.002
local terms energy: -155.594480
where:
bonds (distance) C4'-P energy: -25.214
bonds (distance) P-C4' energy: -26.639
flat angles C4'-P-C4' energy: -29.267
flat angles P-C4'-P energy: -26.069
tors. eta vs tors. theta energy: -48.405
Dist. restrs. and SS energy: 0.241 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 136
Temperature: 1.100000
Total energy: -532.391129 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.391129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.010262 (E_RNA)
where:
Base-Base interactions energy: -389.733
where: short stacking energy: -155.152
Base-Backbone interact. energy: -0.004
local terms energy: -143.273966
where:
bonds (distance) C4'-P energy: -22.025
bonds (distance) P-C4' energy: -26.321
flat angles C4'-P-C4' energy: -28.479
flat angles P-C4'-P energy: -21.548
tors. eta vs tors. theta energy: -44.902
Dist. restrs. and SS energy: 0.619 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 136
Temperature: 1.150000
Total energy: -507.948919 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.948919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.388418 (E_RNA)
where:
Base-Base interactions energy: -364.018
where: short stacking energy: -138.632
Base-Backbone interact. energy: -0.041
local terms energy: -144.330057
where:
bonds (distance) C4'-P energy: -27.173
bonds (distance) P-C4' energy: -27.246
flat angles C4'-P-C4' energy: -27.138
flat angles P-C4'-P energy: -15.771
tors. eta vs tors. theta energy: -47.002
Dist. restrs. and SS energy: 0.439 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 136
Temperature: 1.200000
Total energy: -459.546556 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -459.546556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -463.065278 (E_RNA)
where:
Base-Base interactions energy: -327.730
where: short stacking energy: -125.061
Base-Backbone interact. energy: -0.550
local terms energy: -134.785466
where:
bonds (distance) C4'-P energy: -29.816
bonds (distance) P-C4' energy: -27.342
flat angles C4'-P-C4' energy: -26.934
flat angles P-C4'-P energy: -15.850
tors. eta vs tors. theta energy: -34.843
Dist. restrs. and SS energy: 3.519 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 136
Temperature: 1.250000
Total energy: -507.395003 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.395003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.445220 (E_RNA)
where:
Base-Base interactions energy: -369.785
where: short stacking energy: -140.696
Base-Backbone interact. energy: -0.595
local terms energy: -137.065469
where:
bonds (distance) C4'-P energy: -23.534
bonds (distance) P-C4' energy: -34.372
flat angles C4'-P-C4' energy: -23.923
flat angles P-C4'-P energy: -12.685
tors. eta vs tors. theta energy: -42.552
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: 9, replica: 8
=====================================
Write number: 136
Temperature: 1.300000
Total energy: -502.094964 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.094964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.396169 (E_RNA)
where:
Base-Base interactions energy: -353.830
where: short stacking energy: -144.363
Base-Backbone interact. energy: -0.075
local terms energy: -148.491576
where:
bonds (distance) C4'-P energy: -29.942
bonds (distance) P-C4' energy: -20.324
flat angles C4'-P-C4' energy: -29.977
flat angles P-C4'-P energy: -20.017
tors. eta vs tors. theta energy: -48.232
Dist. restrs. and SS energy: 0.301 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 136
Temperature: 1.350000
Total energy: -434.464336 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -434.464336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -437.249865 (E_RNA)
where:
Base-Base interactions energy: -313.941
where: short stacking energy: -117.081
Base-Backbone interact. energy: -0.048
local terms energy: -123.261056
where:
bonds (distance) C4'-P energy: -28.380
bonds (distance) P-C4' energy: -17.864
flat angles C4'-P-C4' energy: -31.602
flat angles P-C4'-P energy: -18.654
tors. eta vs tors. theta energy: -26.761
Dist. restrs. and SS energy: 2.786 (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: 10
=====================================
Write number: 137
Temperature: 0.900000
Total energy: -561.501977 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.501977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.702067 (E_RNA)
where:
Base-Base interactions energy: -399.670
where: short stacking energy: -159.105
Base-Backbone interact. energy: -0.008
local terms energy: -162.024518
where:
bonds (distance) C4'-P energy: -29.240
bonds (distance) P-C4' energy: -24.538
flat angles C4'-P-C4' energy: -33.749
flat angles P-C4'-P energy: -24.033
tors. eta vs tors. theta energy: -50.464
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: 2
=====================================
Write number: 137
Temperature: 0.950000
Total energy: -558.437564 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.437564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.568403 (E_RNA)
where:
Base-Base interactions energy: -393.121
where: short stacking energy: -155.908
Base-Backbone interact. energy: -0.006
local terms energy: -165.441007
where:
bonds (distance) C4'-P energy: -27.803
bonds (distance) P-C4' energy: -30.005
flat angles C4'-P-C4' energy: -33.332
flat angles P-C4'-P energy: -23.731
tors. eta vs tors. theta energy: -50.570
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: 3, replica: 5
=====================================
Write number: 137
Temperature: 1.000000
Total energy: -543.412115 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.412115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.612231 (E_RNA)
where:
Base-Base interactions energy: -396.456
where: short stacking energy: -156.053
Base-Backbone interact. energy: -0.024
local terms energy: -147.132403
where:
bonds (distance) C4'-P energy: -27.874
bonds (distance) P-C4' energy: -16.927
flat angles C4'-P-C4' energy: -31.075
flat angles P-C4'-P energy: -22.835
tors. eta vs tors. theta energy: -48.422
Dist. restrs. and SS energy: 0.200 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 137
Temperature: 1.050000
Total energy: -548.296927 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.296927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.618177 (E_RNA)
where:
Base-Base interactions energy: -397.563
where: short stacking energy: -163.174
Base-Backbone interact. energy: -0.011
local terms energy: -151.044106
where:
bonds (distance) C4'-P energy: -25.942
bonds (distance) P-C4' energy: -27.687
flat angles C4'-P-C4' energy: -27.849
flat angles P-C4'-P energy: -18.692
tors. eta vs tors. theta energy: -50.875
Dist. restrs. and SS energy: 0.321 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 137
Temperature: 1.100000
Total energy: -528.905480 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.905480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.401056 (E_RNA)
where:
Base-Base interactions energy: -382.703
where: short stacking energy: -151.460
Base-Backbone interact. energy: -0.009
local terms energy: -146.688782
where:
bonds (distance) C4'-P energy: -23.096
bonds (distance) P-C4' energy: -22.208
flat angles C4'-P-C4' energy: -30.428
flat angles P-C4'-P energy: -24.458
tors. eta vs tors. theta energy: -46.499
Dist. restrs. and SS energy: 0.496 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 137
Temperature: 1.150000
Total energy: -516.942606 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.942606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.583928 (E_RNA)
where:
Base-Base interactions energy: -373.784
where: short stacking energy: -147.238
Base-Backbone interact. energy: 0.128
local terms energy: -143.928375
where:
bonds (distance) C4'-P energy: -22.247
bonds (distance) P-C4' energy: -31.429
flat angles C4'-P-C4' energy: -28.626
flat angles P-C4'-P energy: -15.769
tors. eta vs tors. theta energy: -45.856
Dist. restrs. and SS energy: 0.641 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 137
Temperature: 1.200000
Total energy: -485.380232 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -485.380232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -486.034109 (E_RNA)
where:
Base-Base interactions energy: -343.064
where: short stacking energy: -125.943
Base-Backbone interact. energy: 0.380
local terms energy: -143.349339
where:
bonds (distance) C4'-P energy: -23.983
bonds (distance) P-C4' energy: -27.101
flat angles C4'-P-C4' energy: -30.532
flat angles P-C4'-P energy: -24.874
tors. eta vs tors. theta energy: -36.859
Dist. restrs. and SS energy: 0.654 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 137
Temperature: 1.250000
Total energy: -500.742433 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.742433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.486322 (E_RNA)
where:
Base-Base interactions energy: -361.450
where: short stacking energy: -133.368
Base-Backbone interact. energy: -0.316
local terms energy: -141.249340
where:
bonds (distance) C4'-P energy: -25.197
bonds (distance) P-C4' energy: -25.837
flat angles C4'-P-C4' energy: -24.286
flat angles P-C4'-P energy: -21.238
tors. eta vs tors. theta energy: -44.692
Dist. restrs. and SS energy: 0.744 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.529 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 137
Temperature: 1.300000
Total energy: -501.797146 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.797146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.391985 (E_RNA)
where:
Base-Base interactions energy: -373.567
where: short stacking energy: -150.644
Base-Backbone interact. energy: -0.242
local terms energy: -128.583383
where:
bonds (distance) C4'-P energy: -19.846
bonds (distance) P-C4' energy: -18.547
flat angles C4'-P-C4' energy: -26.393
flat angles P-C4'-P energy: -17.212
tors. eta vs tors. theta energy: -46.585
Dist. restrs. and SS energy: 0.595 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 137
Temperature: 1.350000
Total energy: -418.206032 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -418.206032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -421.963433 (E_RNA)
where:
Base-Base interactions energy: -306.365
where: short stacking energy: -122.372
Base-Backbone interact. energy: 2.261
local terms energy: -117.858936
where:
bonds (distance) C4'-P energy: -19.748
bonds (distance) P-C4' energy: -16.977
flat angles C4'-P-C4' energy: -30.452
flat angles P-C4'-P energy: -14.047
tors. eta vs tors. theta energy: -36.635
Dist. restrs. and SS energy: 3.757 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 138
Temperature: 0.900000
Total energy: -569.431955 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -569.431955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -569.472678 (E_RNA)
where:
Base-Base interactions energy: -400.983
where: short stacking energy: -152.434
Base-Backbone interact. energy: -0.003
local terms energy: -168.487216
where:
bonds (distance) C4'-P energy: -29.024
bonds (distance) P-C4' energy: -31.639
flat angles C4'-P-C4' energy: -32.465
flat angles P-C4'-P energy: -24.658
tors. eta vs tors. theta energy: -50.701
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: 2
=====================================
Write number: 138
Temperature: 0.950000
Total energy: -558.271003 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.271003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.700201 (E_RNA)
where:
Base-Base interactions energy: -396.114
where: short stacking energy: -160.879
Base-Backbone interact. energy: -0.001
local terms energy: -162.585672
where:
bonds (distance) C4'-P energy: -27.450
bonds (distance) P-C4' energy: -33.081
flat angles C4'-P-C4' energy: -34.009
flat angles P-C4'-P energy: -19.763
tors. eta vs tors. theta energy: -48.282
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: 5
=====================================
Write number: 138
Temperature: 1.000000
Total energy: -559.374916 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.374916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.748378 (E_RNA)
where:
Base-Base interactions energy: -399.552
where: short stacking energy: -162.014
Base-Backbone interact. energy: -0.144
local terms energy: -160.052959
where:
bonds (distance) C4'-P energy: -32.210
bonds (distance) P-C4' energy: -26.676
flat angles C4'-P-C4' energy: -31.779
flat angles P-C4'-P energy: -19.541
tors. eta vs tors. theta energy: -49.847
Dist. restrs. and SS energy: 0.373 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 138
Temperature: 1.050000
Total energy: -538.200993 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.200993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.925290 (E_RNA)
where:
Base-Base interactions energy: -385.600
where: short stacking energy: -153.874
Base-Backbone interact. energy: -0.000
local terms energy: -153.324388
where:
bonds (distance) C4'-P energy: -25.345
bonds (distance) P-C4' energy: -29.488
flat angles C4'-P-C4' energy: -28.914
flat angles P-C4'-P energy: -21.399
tors. eta vs tors. theta energy: -48.180
Dist. restrs. and SS energy: 0.724 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 138
Temperature: 1.100000
Total energy: -516.293779 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.293779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.325534 (E_RNA)
where:
Base-Base interactions energy: -371.989
where: short stacking energy: -145.272
Base-Backbone interact. energy: -0.330
local terms energy: -144.006632
where:
bonds (distance) C4'-P energy: -26.151
bonds (distance) P-C4' energy: -25.596
flat angles C4'-P-C4' energy: -31.629
flat angles P-C4'-P energy: -18.576
tors. eta vs tors. theta energy: -42.054
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: 6, replica: 9
=====================================
Write number: 138
Temperature: 1.150000
Total energy: -527.813337 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.813337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.575261 (E_RNA)
where:
Base-Base interactions energy: -372.351
where: short stacking energy: -144.710
Base-Backbone interact. energy: -0.261
local terms energy: -155.963372
where:
bonds (distance) C4'-P energy: -28.435
bonds (distance) P-C4' energy: -27.794
flat angles C4'-P-C4' energy: -33.537
flat angles P-C4'-P energy: -18.237
tors. eta vs tors. theta energy: -47.960
Dist. restrs. and SS energy: 0.762 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 138
Temperature: 1.200000
Total energy: -515.316845 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.316845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.865898 (E_RNA)
where:
Base-Base interactions energy: -375.185
where: short stacking energy: -145.116
Base-Backbone interact. energy: -0.031
local terms energy: -140.649859
where:
bonds (distance) C4'-P energy: -25.722
bonds (distance) P-C4' energy: -23.638
flat angles C4'-P-C4' energy: -23.280
flat angles P-C4'-P energy: -20.662
tors. eta vs tors. theta energy: -47.348
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: 7
=====================================
Write number: 138
Temperature: 1.250000
Total energy: -475.357725 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -475.357725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -476.512155 (E_RNA)
where:
Base-Base interactions energy: -347.986
where: short stacking energy: -128.738
Base-Backbone interact. energy: 0.031
local terms energy: -128.557352
where:
bonds (distance) C4'-P energy: -20.869
bonds (distance) P-C4' energy: -28.705
flat angles C4'-P-C4' energy: -26.485
flat angles P-C4'-P energy: -15.253
tors. eta vs tors. theta energy: -37.245
Dist. restrs. and SS energy: 1.154 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 138
Temperature: 1.300000
Total energy: -489.339905 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -489.339905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -489.734277 (E_RNA)
where:
Base-Base interactions energy: -367.343
where: short stacking energy: -137.835
Base-Backbone interact. energy: -0.005
local terms energy: -122.576824
where:
bonds (distance) C4'-P energy: -8.517
bonds (distance) P-C4' energy: -29.026
flat angles C4'-P-C4' energy: -22.456
flat angles P-C4'-P energy: -20.387
tors. eta vs tors. theta energy: -42.191
Dist. restrs. and SS energy: 0.394 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.190 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 138
Temperature: 1.350000
Total energy: -427.644492 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -427.644492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -431.903947 (E_RNA)
where:
Base-Base interactions energy: -304.319
where: short stacking energy: -114.044
Base-Backbone interact. energy: -0.084
local terms energy: -127.501148
where:
bonds (distance) C4'-P energy: -17.639
bonds (distance) P-C4' energy: -26.402
flat angles C4'-P-C4' energy: -25.992
flat angles P-C4'-P energy: -23.641
tors. eta vs tors. theta energy: -33.827
Dist. restrs. and SS energy: 4.259 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 139
Temperature: 0.900000
Total energy: -566.369444 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -566.369444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -566.669122 (E_RNA)
where:
Base-Base interactions energy: -403.849
where: short stacking energy: -160.269
Base-Backbone interact. energy: -0.041
local terms energy: -162.778704
where:
bonds (distance) C4'-P energy: -22.376
bonds (distance) P-C4' energy: -29.422
flat angles C4'-P-C4' energy: -33.725
flat angles P-C4'-P energy: -27.872
tors. eta vs tors. theta energy: -49.384
Dist. restrs. and SS energy: 0.300 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 139
Temperature: 0.950000
Total energy: -553.902760 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.902760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.001402 (E_RNA)
where:
Base-Base interactions energy: -399.051
where: short stacking energy: -154.151
Base-Backbone interact. energy: -0.001
local terms energy: -154.948759
where:
bonds (distance) C4'-P energy: -26.636
bonds (distance) P-C4' energy: -20.190
flat angles C4'-P-C4' energy: -32.792
flat angles P-C4'-P energy: -26.027
tors. eta vs tors. theta energy: -49.303
Dist. restrs. and SS energy: 0.099 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 139
Temperature: 1.000000
Total energy: -536.646237 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.646237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.084358 (E_RNA)
where:
Base-Base interactions energy: -384.921
where: short stacking energy: -149.711
Base-Backbone interact. energy: -0.068
local terms energy: -152.095633
where:
bonds (distance) C4'-P energy: -28.016
bonds (distance) P-C4' energy: -29.155
flat angles C4'-P-C4' energy: -28.328
flat angles P-C4'-P energy: -20.787
tors. eta vs tors. theta energy: -45.808
Dist. restrs. and SS energy: 0.438 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 139
Temperature: 1.050000
Total energy: -543.579983 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.579983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.868006 (E_RNA)
where:
Base-Base interactions energy: -384.315
where: short stacking energy: -151.906
Base-Backbone interact. energy: -0.002
local terms energy: -159.605086
where:
bonds (distance) C4'-P energy: -29.319
bonds (distance) P-C4' energy: -27.716
flat angles C4'-P-C4' energy: -32.897
flat angles P-C4'-P energy: -22.956
tors. eta vs tors. theta energy: -46.717
Dist. restrs. and SS energy: 0.288 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.054 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 139
Temperature: 1.100000
Total energy: -545.844008 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.844008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.892592 (E_RNA)
where:
Base-Base interactions energy: -400.111
where: short stacking energy: -163.627
Base-Backbone interact. energy: -0.243
local terms energy: -145.538138
where:
bonds (distance) C4'-P energy: -16.550
bonds (distance) P-C4' energy: -22.927
flat angles C4'-P-C4' energy: -32.307
flat angles P-C4'-P energy: -23.158
tors. eta vs tors. theta energy: -50.596
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: 6, replica: 8
=====================================
Write number: 139
Temperature: 1.150000
Total energy: -524.397473 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.397473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.511563 (E_RNA)
where:
Base-Base interactions energy: -375.248
where: short stacking energy: -145.637
Base-Backbone interact. energy: -0.002
local terms energy: -149.261535
where:
bonds (distance) C4'-P energy: -28.347
bonds (distance) P-C4' energy: -21.127
flat angles C4'-P-C4' energy: -31.750
flat angles P-C4'-P energy: -22.493
tors. eta vs tors. theta energy: -45.544
Dist. restrs. and SS energy: 0.114 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 139
Temperature: 1.200000
Total energy: -517.726870 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.726870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.920554 (E_RNA)
where:
Base-Base interactions energy: -368.168
where: short stacking energy: -137.758
Base-Backbone interact. energy: -0.025
local terms energy: -150.802177
where:
bonds (distance) C4'-P energy: -28.255
bonds (distance) P-C4' energy: -25.853
flat angles C4'-P-C4' energy: -30.919
flat angles P-C4'-P energy: -24.183
tors. eta vs tors. theta energy: -41.591
Dist. restrs. and SS energy: 0.194 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.074 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 139
Temperature: 1.250000
Total energy: -507.511266 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.511266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.727947 (E_RNA)
where:
Base-Base interactions energy: -378.834
where: short stacking energy: -150.744
Base-Backbone interact. energy: -0.005
local terms energy: -128.889012
where:
bonds (distance) C4'-P energy: -17.479
bonds (distance) P-C4' energy: -19.503
flat angles C4'-P-C4' energy: -28.999
flat angles P-C4'-P energy: -14.870
tors. eta vs tors. theta energy: -48.038
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: 7
=====================================
Write number: 139
Temperature: 1.300000
Total energy: -448.928900 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -448.928900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -449.615071 (E_RNA)
where:
Base-Base interactions energy: -328.800
where: short stacking energy: -121.519
Base-Backbone interact. energy: -0.715
local terms energy: -120.099754
where:
bonds (distance) C4'-P energy: -26.064
bonds (distance) P-C4' energy: -27.208
flat angles C4'-P-C4' energy: -22.441
flat angles P-C4'-P energy: -12.358
tors. eta vs tors. theta energy: -32.029
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: 3
=====================================
Write number: 139
Temperature: 1.350000
Total energy: -437.882981 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -437.882981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -439.214178 (E_RNA)
where:
Base-Base interactions energy: -311.017
where: short stacking energy: -112.736
Base-Backbone interact. energy: -0.014
local terms energy: -128.182577
where:
bonds (distance) C4'-P energy: -21.724
bonds (distance) P-C4' energy: -22.985
flat angles C4'-P-C4' energy: -29.957
flat angles P-C4'-P energy: -21.595
tors. eta vs tors. theta energy: -31.922
Dist. restrs. and SS energy: 1.331 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 140
Temperature: 0.900000
Total energy: -575.478877 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -575.478877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -575.620335 (E_RNA)
where:
Base-Base interactions energy: -407.729
where: short stacking energy: -164.544
Base-Backbone interact. energy: -0.284
local terms energy: -167.607540
where:
bonds (distance) C4'-P energy: -27.061
bonds (distance) P-C4' energy: -31.150
flat angles C4'-P-C4' energy: -33.167
flat angles P-C4'-P energy: -26.632
tors. eta vs tors. theta energy: -49.598
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: 5
=====================================
Write number: 140
Temperature: 0.950000
Total energy: -556.053876 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.053876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.369087 (E_RNA)
where:
Base-Base interactions energy: -401.738
where: short stacking energy: -160.924
Base-Backbone interact. energy: -0.005
local terms energy: -154.626097
where:
bonds (distance) C4'-P energy: -20.077
bonds (distance) P-C4' energy: -31.533
flat angles C4'-P-C4' energy: -31.716
flat angles P-C4'-P energy: -25.224
tors. eta vs tors. theta energy: -46.076
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: 2
=====================================
Write number: 140
Temperature: 1.000000
Total energy: -549.248954 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.248954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.366433 (E_RNA)
where:
Base-Base interactions energy: -390.546
where: short stacking energy: -154.069
Base-Backbone interact. energy: -0.028
local terms energy: -158.792687
where:
bonds (distance) C4'-P energy: -28.879
bonds (distance) P-C4' energy: -28.330
flat angles C4'-P-C4' energy: -29.750
flat angles P-C4'-P energy: -22.934
tors. eta vs tors. theta energy: -48.900
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: 1
=====================================
Write number: 140
Temperature: 1.050000
Total energy: -530.421779 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.421779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.755568 (E_RNA)
where:
Base-Base interactions energy: -379.006
where: short stacking energy: -145.661
Base-Backbone interact. energy: -0.155
local terms energy: -151.594159
where:
bonds (distance) C4'-P energy: -27.669
bonds (distance) P-C4' energy: -26.552
flat angles C4'-P-C4' energy: -27.745
flat angles P-C4'-P energy: -22.494
tors. eta vs tors. theta energy: -47.135
Dist. restrs. and SS energy: 0.334 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 140
Temperature: 1.100000
Total energy: -529.323310 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.323310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.560500 (E_RNA)
where:
Base-Base interactions energy: -374.871
where: short stacking energy: -139.699
Base-Backbone interact. energy: -0.004
local terms energy: -154.685394
where:
bonds (distance) C4'-P energy: -27.643
bonds (distance) P-C4' energy: -27.440
flat angles C4'-P-C4' energy: -28.286
flat angles P-C4'-P energy: -25.259
tors. eta vs tors. theta energy: -46.056
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: 8
=====================================
Write number: 140
Temperature: 1.150000
Total energy: -521.383298 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.383298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.599724 (E_RNA)
where:
Base-Base interactions energy: -371.178
where: short stacking energy: -144.845
Base-Backbone interact. energy: -0.063
local terms energy: -150.358495
where:
bonds (distance) C4'-P energy: -26.342
bonds (distance) P-C4' energy: -23.810
flat angles C4'-P-C4' energy: -27.875
flat angles P-C4'-P energy: -24.171
tors. eta vs tors. theta energy: -48.159
Dist. restrs. and SS energy: 0.216 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 140
Temperature: 1.200000
Total energy: -505.751060 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.751060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.375549 (E_RNA)
where:
Base-Base interactions energy: -372.513
where: short stacking energy: -142.970
Base-Backbone interact. energy: -0.626
local terms energy: -133.304584
where:
bonds (distance) C4'-P energy: -19.957
bonds (distance) P-C4' energy: -19.724
flat angles C4'-P-C4' energy: -27.799
flat angles P-C4'-P energy: -22.597
tors. eta vs tors. theta energy: -43.228
Dist. restrs. and SS energy: 0.624 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.067 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 140
Temperature: 1.250000
Total energy: -502.871640 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.871640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.176088 (E_RNA)
where:
Base-Base interactions energy: -361.692
where: short stacking energy: -138.781
Base-Backbone interact. energy: 0.303
local terms energy: -141.870966
where:
bonds (distance) C4'-P energy: -20.029
bonds (distance) P-C4' energy: -28.282
flat angles C4'-P-C4' energy: -28.622
flat angles P-C4'-P energy: -21.160
tors. eta vs tors. theta energy: -43.777
Dist. restrs. and SS energy: 0.304 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.085 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 140
Temperature: 1.300000
Total energy: -458.884042 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -458.884042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -462.891573 (E_RNA)
where:
Base-Base interactions energy: -334.609
where: short stacking energy: -124.732
Base-Backbone interact. energy: 1.265
local terms energy: -129.547572
where:
bonds (distance) C4'-P energy: -26.857
bonds (distance) P-C4' energy: -27.111
flat angles C4'-P-C4' energy: -26.685
flat angles P-C4'-P energy: -14.827
tors. eta vs tors. theta energy: -34.067
Dist. restrs. and SS energy: 4.008 (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: 3
=====================================
Write number: 140
Temperature: 1.350000
Total energy: -448.100924 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -448.100924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -449.076835 (E_RNA)
where:
Base-Base interactions energy: -332.315
where: short stacking energy: -131.679
Base-Backbone interact. energy: 1.107
local terms energy: -117.868667
where:
bonds (distance) C4'-P energy: -20.492
bonds (distance) P-C4' energy: -15.906
flat angles C4'-P-C4' energy: -25.535
flat angles P-C4'-P energy: -23.346
tors. eta vs tors. theta energy: -32.589
Dist. restrs. and SS energy: 0.976 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 141
Temperature: 0.900000
Total energy: -570.751613 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -570.751613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -570.887763 (E_RNA)
where:
Base-Base interactions energy: -408.196
where: short stacking energy: -168.427
Base-Backbone interact. energy: -0.002
local terms energy: -162.689934
where:
bonds (distance) C4'-P energy: -28.346
bonds (distance) P-C4' energy: -29.373
flat angles C4'-P-C4' energy: -31.605
flat angles P-C4'-P energy: -22.723
tors. eta vs tors. theta energy: -50.642
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: 141
Temperature: 0.950000
Total energy: -563.578165 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.578165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.726869 (E_RNA)
where:
Base-Base interactions energy: -400.153
where: short stacking energy: -162.781
Base-Backbone interact. energy: -0.003
local terms energy: -163.571551
where:
bonds (distance) C4'-P energy: -28.188
bonds (distance) P-C4' energy: -30.208
flat angles C4'-P-C4' energy: -31.519
flat angles P-C4'-P energy: -22.449
tors. eta vs tors. theta energy: -51.207
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: 3, replica: 2
=====================================
Write number: 141
Temperature: 1.000000
Total energy: -544.565448 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.565448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.702739 (E_RNA)
where:
Base-Base interactions energy: -401.703
where: short stacking energy: -157.999
Base-Backbone interact. energy: -0.203
local terms energy: -142.796220
where:
bonds (distance) C4'-P energy: -29.740
bonds (distance) P-C4' energy: -20.906
flat angles C4'-P-C4' energy: -30.113
flat angles P-C4'-P energy: -12.402
tors. eta vs tors. theta energy: -49.635
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: 4, replica: 4
=====================================
Write number: 141
Temperature: 1.050000
Total energy: -539.159291 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.159291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.405300 (E_RNA)
where:
Base-Base interactions energy: -386.762
where: short stacking energy: -153.864
Base-Backbone interact. energy: -0.001
local terms energy: -152.642699
where:
bonds (distance) C4'-P energy: -24.623
bonds (distance) P-C4' energy: -18.938
flat angles C4'-P-C4' energy: -35.158
flat angles P-C4'-P energy: -26.860
tors. eta vs tors. theta energy: -47.063
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: 1
=====================================
Write number: 141
Temperature: 1.100000
Total energy: -541.888552 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.888552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.932819 (E_RNA)
where:
Base-Base interactions energy: -387.992
where: short stacking energy: -145.328
Base-Backbone interact. energy: 0.353
local terms energy: -155.159598
where:
bonds (distance) C4'-P energy: -26.590
bonds (distance) P-C4' energy: -29.041
flat angles C4'-P-C4' energy: -31.758
flat angles P-C4'-P energy: -22.603
tors. eta vs tors. theta energy: -45.168
Dist. restrs. and SS energy: 0.044 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.865 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 141
Temperature: 1.150000
Total energy: -517.344977 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.344977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.590654 (E_RNA)
where:
Base-Base interactions energy: -364.451
where: short stacking energy: -142.420
Base-Backbone interact. energy: -0.213
local terms energy: -153.180500
where:
bonds (distance) C4'-P energy: -24.552
bonds (distance) P-C4' energy: -29.627
flat angles C4'-P-C4' energy: -29.318
flat angles P-C4'-P energy: -22.178
tors. eta vs tors. theta energy: -47.506
Dist. restrs. and SS energy: 0.246 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.255 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 141
Temperature: 1.200000
Total energy: -508.150820 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.150820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.310931 (E_RNA)
where:
Base-Base interactions energy: -376.186
where: short stacking energy: -144.077
Base-Backbone interact. energy: -0.074
local terms energy: -132.479731
where:
bonds (distance) C4'-P energy: -24.615
bonds (distance) P-C4' energy: -22.012
flat angles C4'-P-C4' energy: -28.502
flat angles P-C4'-P energy: -14.966
tors. eta vs tors. theta energy: -42.385
Dist. restrs. and SS energy: 0.160 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.429 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 141
Temperature: 1.250000
Total energy: -518.823179 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.823179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.094848 (E_RNA)
where:
Base-Base interactions energy: -372.062
where: short stacking energy: -148.297
Base-Backbone interact. energy: -0.069
local terms energy: -147.269146
where:
bonds (distance) C4'-P energy: -16.072
bonds (distance) P-C4' energy: -29.761
flat angles C4'-P-C4' energy: -33.791
flat angles P-C4'-P energy: -21.828
tors. eta vs tors. theta energy: -45.817
Dist. restrs. and SS energy: 0.272 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.305 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 141
Temperature: 1.300000
Total energy: -438.202927 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -438.202927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -442.426978 (E_RNA)
where:
Base-Base interactions energy: -325.030
where: short stacking energy: -117.930
Base-Backbone interact. energy: 5.078
local terms energy: -122.474977
where:
bonds (distance) C4'-P energy: -21.573
bonds (distance) P-C4' energy: -26.340
flat angles C4'-P-C4' energy: -23.762
flat angles P-C4'-P energy: -20.137
tors. eta vs tors. theta energy: -30.663
Dist. restrs. and SS energy: 4.224 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 141
Temperature: 1.350000
Total energy: -446.029140 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -446.029140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -447.373608 (E_RNA)
where:
Base-Base interactions energy: -322.208
where: short stacking energy: -116.283
Base-Backbone interact. energy: 0.646
local terms energy: -125.811017
where:
bonds (distance) C4'-P energy: -21.751
bonds (distance) P-C4' energy: -22.725
flat angles C4'-P-C4' energy: -29.418
flat angles P-C4'-P energy: -18.831
tors. eta vs tors. theta energy: -33.087
Dist. restrs. and SS energy: 1.344 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 142
Temperature: 0.900000
Total energy: -568.612381 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -568.612381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -568.811506 (E_RNA)
where:
Base-Base interactions energy: -405.386
where: short stacking energy: -161.933
Base-Backbone interact. energy: -0.002
local terms energy: -163.423562
where:
bonds (distance) C4'-P energy: -26.465
bonds (distance) P-C4' energy: -31.037
flat angles C4'-P-C4' energy: -33.520
flat angles P-C4'-P energy: -23.982
tors. eta vs tors. theta energy: -48.419
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: 10
=====================================
Write number: 142
Temperature: 0.950000
Total energy: -558.993842 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.993842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.243131 (E_RNA)
where:
Base-Base interactions energy: -398.497
where: short stacking energy: -161.437
Base-Backbone interact. energy: -0.009
local terms energy: -161.910598
where:
bonds (distance) C4'-P energy: -27.236
bonds (distance) P-C4' energy: -30.230
flat angles C4'-P-C4' energy: -30.162
flat angles P-C4'-P energy: -23.047
tors. eta vs tors. theta energy: -51.236
Dist. restrs. and SS energy: 0.249 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.173 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 142
Temperature: 1.000000
Total energy: -547.874687 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.874687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.002201 (E_RNA)
where:
Base-Base interactions energy: -394.411
where: short stacking energy: -152.092
Base-Backbone interact. energy: -0.002
local terms energy: -153.589023
where:
bonds (distance) C4'-P energy: -27.093
bonds (distance) P-C4' energy: -23.516
flat angles C4'-P-C4' energy: -31.624
flat angles P-C4'-P energy: -24.504
tors. eta vs tors. theta energy: -46.851
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: 142
Temperature: 1.050000
Total energy: -558.761530 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.761530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.781392 (E_RNA)
where:
Base-Base interactions energy: -398.588
where: short stacking energy: -154.994
Base-Backbone interact. energy: -0.002
local terms energy: -160.191135
where:
bonds (distance) C4'-P energy: -24.703
bonds (distance) P-C4' energy: -32.867
flat angles C4'-P-C4' energy: -30.255
flat angles P-C4'-P energy: -22.986
tors. eta vs tors. theta energy: -49.380
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: 5, replica: 8
=====================================
Write number: 142
Temperature: 1.100000
Total energy: -534.579739 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.579739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.855203 (E_RNA)
where:
Base-Base interactions energy: -383.185
where: short stacking energy: -151.635
Base-Backbone interact. energy: -0.634
local terms energy: -151.036390
where:
bonds (distance) C4'-P energy: -29.803
bonds (distance) P-C4' energy: -22.358
flat angles C4'-P-C4' energy: -33.410
flat angles P-C4'-P energy: -20.045
tors. eta vs tors. theta energy: -45.421
Dist. restrs. and SS energy: 0.275 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 142
Temperature: 1.150000
Total energy: -518.975583 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.975583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.113887 (E_RNA)
where:
Base-Base interactions energy: -378.703
where: short stacking energy: -146.900
Base-Backbone interact. energy: -0.464
local terms energy: -139.946897
where:
bonds (distance) C4'-P energy: -21.659
bonds (distance) P-C4' energy: -25.823
flat angles C4'-P-C4' energy: -29.690
flat angles P-C4'-P energy: -20.273
tors. eta vs tors. theta energy: -42.502
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: 6
=====================================
Write number: 142
Temperature: 1.200000
Total energy: -509.639142 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.639142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.944269 (E_RNA)
where:
Base-Base interactions energy: -374.273
where: short stacking energy: -146.064
Base-Backbone interact. energy: -0.002
local terms energy: -135.668990
where:
bonds (distance) C4'-P energy: -19.321
bonds (distance) P-C4' energy: -19.507
flat angles C4'-P-C4' energy: -31.231
flat angles P-C4'-P energy: -20.587
tors. eta vs tors. theta energy: -45.022
Dist. restrs. and SS energy: 0.305 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 142
Temperature: 1.250000
Total energy: -504.910662 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.910662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.262890 (E_RNA)
where:
Base-Base interactions energy: -362.543
where: short stacking energy: -142.452
Base-Backbone interact. energy: 0.632
local terms energy: -143.351328
where:
bonds (distance) C4'-P energy: -26.707
bonds (distance) P-C4' energy: -24.029
flat angles C4'-P-C4' energy: -27.780
flat angles P-C4'-P energy: -20.295
tors. eta vs tors. theta energy: -44.541
Dist. restrs. and SS energy: 0.352 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 142
Temperature: 1.300000
Total energy: -444.580937 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -444.580937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -445.963237 (E_RNA)
where:
Base-Base interactions energy: -338.539
where: short stacking energy: -136.075
Base-Backbone interact. energy: 5.777
local terms energy: -113.200582
where:
bonds (distance) C4'-P energy: -16.766
bonds (distance) P-C4' energy: -22.386
flat angles C4'-P-C4' energy: -23.402
flat angles P-C4'-P energy: -15.421
tors. eta vs tors. theta energy: -35.226
Dist. restrs. and SS energy: 1.382 (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: 7
=====================================
Write number: 142
Temperature: 1.350000
Total energy: -437.921934 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -437.921934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -442.606049 (E_RNA)
where:
Base-Base interactions energy: -321.859
where: short stacking energy: -120.063
Base-Backbone interact. energy: -2.010
local terms energy: -118.737144
where:
bonds (distance) C4'-P energy: -23.296
bonds (distance) P-C4' energy: -23.458
flat angles C4'-P-C4' energy: -25.182
flat angles P-C4'-P energy: -12.761
tors. eta vs tors. theta energy: -34.040
Dist. restrs. and SS energy: 4.684 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 143
Temperature: 0.900000
Total energy: -555.602400 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.602400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.702002 (E_RNA)
where:
Base-Base interactions energy: -401.941
where: short stacking energy: -159.662
Base-Backbone interact. energy: -0.001
local terms energy: -153.760381
where:
bonds (distance) C4'-P energy: -26.293
bonds (distance) P-C4' energy: -24.110
flat angles C4'-P-C4' energy: -31.909
flat angles P-C4'-P energy: -23.297
tors. eta vs tors. theta energy: -48.151
Dist. restrs. and SS energy: 0.100 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 143
Temperature: 0.950000
Total energy: -560.793662 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.793662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.186587 (E_RNA)
where:
Base-Base interactions energy: -396.205
where: short stacking energy: -162.849
Base-Backbone interact. energy: -0.077
local terms energy: -164.904800
where:
bonds (distance) C4'-P energy: -28.069
bonds (distance) P-C4' energy: -28.626
flat angles C4'-P-C4' energy: -34.430
flat angles P-C4'-P energy: -23.408
tors. eta vs tors. theta energy: -50.373
Dist. restrs. and SS energy: 0.393 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 143
Temperature: 1.000000
Total energy: -544.555465 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.555465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.627152 (E_RNA)
where:
Base-Base interactions energy: -386.211
where: short stacking energy: -150.971
Base-Backbone interact. energy: -0.013
local terms energy: -158.402818
where:
bonds (distance) C4'-P energy: -26.458
bonds (distance) P-C4' energy: -32.911
flat angles C4'-P-C4' energy: -31.167
flat angles P-C4'-P energy: -23.612
tors. eta vs tors. theta energy: -44.254
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: 8
=====================================
Write number: 143
Temperature: 1.050000
Total energy: -534.537569 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.537569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.218085 (E_RNA)
where:
Base-Base interactions energy: -372.750
where: short stacking energy: -144.094
Base-Backbone interact. energy: -0.001
local terms energy: -162.467057
where:
bonds (distance) C4'-P energy: -26.356
bonds (distance) P-C4' energy: -30.830
flat angles C4'-P-C4' energy: -33.155
flat angles P-C4'-P energy: -24.069
tors. eta vs tors. theta energy: -48.057
Dist. restrs. and SS energy: 0.681 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 143
Temperature: 1.100000
Total energy: -533.835511 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.835511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.072827 (E_RNA)
where:
Base-Base interactions energy: -387.163
where: short stacking energy: -149.512
Base-Backbone interact. energy: -0.002
local terms energy: -146.907347
where:
bonds (distance) C4'-P energy: -25.126
bonds (distance) P-C4' energy: -27.163
flat angles C4'-P-C4' energy: -26.704
flat angles P-C4'-P energy: -22.071
tors. eta vs tors. theta energy: -45.844
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: 6
=====================================
Write number: 143
Temperature: 1.150000
Total energy: -514.572104 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.572104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.866299 (E_RNA)
where:
Base-Base interactions energy: -373.689
where: short stacking energy: -142.820
Base-Backbone interact. energy: -0.023
local terms energy: -141.153602
where:
bonds (distance) C4'-P energy: -21.961
bonds (distance) P-C4' energy: -26.169
flat angles C4'-P-C4' energy: -22.652
flat angles P-C4'-P energy: -21.652
tors. eta vs tors. theta energy: -48.719
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: 1
=====================================
Write number: 143
Temperature: 1.200000
Total energy: -511.782822 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.782822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.060367 (E_RNA)
where:
Base-Base interactions energy: -368.023
where: short stacking energy: -142.213
Base-Backbone interact. energy: -0.166
local terms energy: -143.871869
where:
bonds (distance) C4'-P energy: -27.567
bonds (distance) P-C4' energy: -21.973
flat angles C4'-P-C4' energy: -25.971
flat angles P-C4'-P energy: -21.995
tors. eta vs tors. theta energy: -46.366
Dist. restrs. and SS energy: 0.278 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 143
Temperature: 1.250000
Total energy: -501.431264 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.431264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.613777 (E_RNA)
where:
Base-Base interactions energy: -365.300
where: short stacking energy: -132.148
Base-Backbone interact. energy: -1.026
local terms energy: -135.486785
where:
bonds (distance) C4'-P energy: -20.521
bonds (distance) P-C4' energy: -27.483
flat angles C4'-P-C4' energy: -26.751
flat angles P-C4'-P energy: -18.677
tors. eta vs tors. theta energy: -42.055
Dist. restrs. and SS energy: 0.183 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.199 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 143
Temperature: 1.300000
Total energy: -447.471972 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -447.471972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -448.504786 (E_RNA)
where:
Base-Base interactions energy: -336.272
where: short stacking energy: -124.596
Base-Backbone interact. energy: 1.883
local terms energy: -114.115947
where:
bonds (distance) C4'-P energy: -23.558
bonds (distance) P-C4' energy: -25.256
flat angles C4'-P-C4' energy: -20.966
flat angles P-C4'-P energy: -11.503
tors. eta vs tors. theta energy: -32.834
Dist. restrs. and SS energy: 1.033 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 143
Temperature: 1.350000
Total energy: -451.613924 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -451.613924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -452.751152 (E_RNA)
where:
Base-Base interactions energy: -322.576
where: short stacking energy: -120.924
Base-Backbone interact. energy: -1.158
local terms energy: -129.016896
where:
bonds (distance) C4'-P energy: -21.418
bonds (distance) P-C4' energy: -27.838
flat angles C4'-P-C4' energy: -28.642
flat angles P-C4'-P energy: -16.320
tors. eta vs tors. theta energy: -34.800
Dist. restrs. and SS energy: 1.137 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 144
Temperature: 0.900000
Total energy: -568.679511 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -568.679511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -568.818493 (E_RNA)
where:
Base-Base interactions energy: -403.179
where: short stacking energy: -160.863
Base-Backbone interact. energy: -0.000
local terms energy: -165.639025
where:
bonds (distance) C4'-P energy: -22.567
bonds (distance) P-C4' energy: -27.838
flat angles C4'-P-C4' energy: -36.857
flat angles P-C4'-P energy: -29.072
tors. eta vs tors. theta energy: -49.305
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: 10
=====================================
Write number: 144
Temperature: 0.950000
Total energy: -563.456029 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.456029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -564.012516 (E_RNA)
where:
Base-Base interactions energy: -397.813
where: short stacking energy: -163.256
Base-Backbone interact. energy: -0.003
local terms energy: -166.196810
where:
bonds (distance) C4'-P energy: -27.071
bonds (distance) P-C4' energy: -33.397
flat angles C4'-P-C4' energy: -33.091
flat angles P-C4'-P energy: -21.845
tors. eta vs tors. theta energy: -50.793
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: 4
=====================================
Write number: 144
Temperature: 1.000000
Total energy: -560.893829 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.893829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.083927 (E_RNA)
where:
Base-Base interactions energy: -406.283
where: short stacking energy: -164.683
Base-Backbone interact. energy: -0.041
local terms energy: -156.683203
where:
bonds (distance) C4'-P energy: -25.746
bonds (distance) P-C4' energy: -19.468
flat angles C4'-P-C4' energy: -34.019
flat angles P-C4'-P energy: -25.665
tors. eta vs tors. theta energy: -51.785
Dist. restrs. and SS energy: 0.190 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.923 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 144
Temperature: 1.050000
Total energy: -541.812100 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.812100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.908339 (E_RNA)
where:
Base-Base interactions energy: -406.907
where: short stacking energy: -155.832
Base-Backbone interact. energy: -0.112
local terms energy: -135.385947
where:
bonds (distance) C4'-P energy: -21.569
bonds (distance) P-C4' energy: -19.343
flat angles C4'-P-C4' energy: -29.478
flat angles P-C4'-P energy: -22.493
tors. eta vs tors. theta energy: -42.503
Dist. restrs. and SS energy: 0.096 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.496 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 144
Temperature: 1.100000
Total energy: -527.558104 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.558104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.217667 (E_RNA)
where:
Base-Base interactions energy: -385.471
where: short stacking energy: -151.694
Base-Backbone interact. energy: -0.001
local terms energy: -142.954615
where:
bonds (distance) C4'-P energy: -24.681
bonds (distance) P-C4' energy: -24.049
flat angles C4'-P-C4' energy: -31.279
flat angles P-C4'-P energy: -16.569
tors. eta vs tors. theta energy: -46.376
Dist. restrs. and SS energy: 0.660 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.210 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 144
Temperature: 1.150000
Total energy: -521.499281 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.499281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.720394 (E_RNA)
where:
Base-Base interactions energy: -373.320
where: short stacking energy: -145.134
Base-Backbone interact. energy: -0.067
local terms energy: -148.334047
where:
bonds (distance) C4'-P energy: -27.128
bonds (distance) P-C4' energy: -22.094
flat angles C4'-P-C4' energy: -32.622
flat angles P-C4'-P energy: -19.762
tors. eta vs tors. theta energy: -46.728
Dist. restrs. and SS energy: 0.221 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 144
Temperature: 1.200000
Total energy: -516.023851 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.023851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.708176 (E_RNA)
where:
Base-Base interactions energy: -365.406
where: short stacking energy: -144.226
Base-Backbone interact. energy: -0.002
local terms energy: -151.555711
where:
bonds (distance) C4'-P energy: -25.099
bonds (distance) P-C4' energy: -29.054
flat angles C4'-P-C4' energy: -30.207
flat angles P-C4'-P energy: -21.546
tors. eta vs tors. theta energy: -45.649
Dist. restrs. and SS energy: 0.684 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.255 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 144
Temperature: 1.250000
Total energy: -504.731702 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.731702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.142586 (E_RNA)
where:
Base-Base interactions energy: -372.271
where: short stacking energy: -141.106
Base-Backbone interact. energy: -0.006
local terms energy: -132.865216
where:
bonds (distance) C4'-P energy: -17.871
bonds (distance) P-C4' energy: -16.836
flat angles C4'-P-C4' energy: -30.018
flat angles P-C4'-P energy: -20.307
tors. eta vs tors. theta energy: -47.833
Dist. restrs. and SS energy: 0.411 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 144
Temperature: 1.300000
Total energy: -445.997575 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -445.997575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -446.844565 (E_RNA)
where:
Base-Base interactions energy: -317.818
where: short stacking energy: -112.730
Base-Backbone interact. energy: 1.516
local terms energy: -130.542361
where:
bonds (distance) C4'-P energy: -27.875
bonds (distance) P-C4' energy: -21.565
flat angles C4'-P-C4' energy: -25.292
flat angles P-C4'-P energy: -21.865
tors. eta vs tors. theta energy: -33.945
Dist. restrs. and SS energy: 0.847 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 144
Temperature: 1.350000
Total energy: -434.102489 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -434.102489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -435.543074 (E_RNA)
where:
Base-Base interactions energy: -322.245
where: short stacking energy: -124.790
Base-Backbone interact. energy: -0.028
local terms energy: -114.639960
where:
bonds (distance) C4'-P energy: -14.165
bonds (distance) P-C4' energy: -24.384
flat angles C4'-P-C4' energy: -22.183
flat angles P-C4'-P energy: -17.841
tors. eta vs tors. theta energy: -36.067
Dist. restrs. and SS energy: 1.441 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.370 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 145
Temperature: 0.900000
Total energy: -563.023801 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.023801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.357708 (E_RNA)
where:
Base-Base interactions energy: -393.870
where: short stacking energy: -155.763
Base-Backbone interact. energy: -0.044
local terms energy: -169.443668
where:
bonds (distance) C4'-P energy: -29.011
bonds (distance) P-C4' energy: -29.944
flat angles C4'-P-C4' energy: -35.886
flat angles P-C4'-P energy: -26.190
tors. eta vs tors. theta energy: -48.412
Dist. restrs. and SS energy: 0.334 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 145
Temperature: 0.950000
Total energy: -551.110902 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.110902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.260514 (E_RNA)
where:
Base-Base interactions energy: -393.375
where: short stacking energy: -155.095
Base-Backbone interact. energy: 1.117
local terms energy: -159.051591
where:
bonds (distance) C4'-P energy: -32.224
bonds (distance) P-C4' energy: -30.282
flat angles C4'-P-C4' energy: -31.155
flat angles P-C4'-P energy: -19.849
tors. eta vs tors. theta energy: -45.541
Dist. restrs. and SS energy: 0.150 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.049 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 145
Temperature: 1.000000
Total energy: -545.814438 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.814438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.108845 (E_RNA)
where:
Base-Base interactions energy: -395.163
where: short stacking energy: -153.047
Base-Backbone interact. energy: -0.003
local terms energy: -151.817838
where:
bonds (distance) C4'-P energy: -25.582
bonds (distance) P-C4' energy: -22.970
flat angles C4'-P-C4' energy: -31.074
flat angles P-C4'-P energy: -23.456
tors. eta vs tors. theta energy: -48.737
Dist. restrs. and SS energy: 0.294 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.876 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 145
Temperature: 1.050000
Total energy: -547.273537 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.273537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.794440 (E_RNA)
where:
Base-Base interactions energy: -388.084
where: short stacking energy: -158.929
Base-Backbone interact. energy: -0.001
local terms energy: -159.708783
where:
bonds (distance) C4'-P energy: -26.440
bonds (distance) P-C4' energy: -29.543
flat angles C4'-P-C4' energy: -33.638
flat angles P-C4'-P energy: -21.393
tors. eta vs tors. theta energy: -48.693
Dist. restrs. and SS energy: 0.521 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 145
Temperature: 1.100000
Total energy: -527.823359 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.823359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.218054 (E_RNA)
where:
Base-Base interactions energy: -381.540
where: short stacking energy: -146.859
Base-Backbone interact. energy: -0.002
local terms energy: -146.676157
where:
bonds (distance) C4'-P energy: -22.862
bonds (distance) P-C4' energy: -29.647
flat angles C4'-P-C4' energy: -25.771
flat angles P-C4'-P energy: -23.581
tors. eta vs tors. theta energy: -44.815
Dist. restrs. and SS energy: 0.395 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 145
Temperature: 1.150000
Total energy: -514.351495 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.351495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.764400 (E_RNA)
where:
Base-Base interactions energy: -371.395
where: short stacking energy: -140.906
Base-Backbone interact. energy: -0.003
local terms energy: -143.366620
where:
bonds (distance) C4'-P energy: -27.164
bonds (distance) P-C4' energy: -23.377
flat angles C4'-P-C4' energy: -30.105
flat angles P-C4'-P energy: -18.859
tors. eta vs tors. theta energy: -43.862
Dist. restrs. and SS energy: 0.413 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 145
Temperature: 1.200000
Total energy: -511.747355 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.747355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.400859 (E_RNA)
where:
Base-Base interactions energy: -364.213
where: short stacking energy: -140.667
Base-Backbone interact. energy: -0.026
local terms energy: -148.161872
where:
bonds (distance) C4'-P energy: -26.764
bonds (distance) P-C4' energy: -22.732
flat angles C4'-P-C4' energy: -32.811
flat angles P-C4'-P energy: -20.931
tors. eta vs tors. theta energy: -44.924
Dist. restrs. and SS energy: 0.654 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 145
Temperature: 1.250000
Total energy: -517.667809 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.667809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.806156 (E_RNA)
where:
Base-Base interactions energy: -376.852
where: short stacking energy: -149.549
Base-Backbone interact. energy: -0.124
local terms energy: -140.981211
where:
bonds (distance) C4'-P energy: -21.937
bonds (distance) P-C4' energy: -23.462
flat angles C4'-P-C4' energy: -26.965
flat angles P-C4'-P energy: -22.394
tors. eta vs tors. theta energy: -46.223
Dist. restrs. and SS energy: 0.138 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.151 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 145
Temperature: 1.300000
Total energy: -453.717366 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -453.717366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -454.483528 (E_RNA)
where:
Base-Base interactions energy: -340.107
where: short stacking energy: -124.740
Base-Backbone interact. energy: -0.233
local terms energy: -114.143536
where:
bonds (distance) C4'-P energy: -17.734
bonds (distance) P-C4' energy: -25.807
flat angles C4'-P-C4' energy: -20.714
flat angles P-C4'-P energy: -18.247
tors. eta vs tors. theta energy: -31.642
Dist. restrs. and SS energy: 0.766 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 145
Temperature: 1.350000
Total energy: -464.797176 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -464.797176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -465.356180 (E_RNA)
where:
Base-Base interactions energy: -341.938
where: short stacking energy: -128.684
Base-Backbone interact. energy: -0.007
local terms energy: -124.700495
where:
bonds (distance) C4'-P energy: -19.086
bonds (distance) P-C4' energy: -24.995
flat angles C4'-P-C4' energy: -27.143
flat angles P-C4'-P energy: -17.012
tors. eta vs tors. theta energy: -36.465
Dist. restrs. and SS energy: 0.559 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.289 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 146
Temperature: 0.900000
Total energy: -569.198377 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -569.198377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -569.370136 (E_RNA)
where:
Base-Base interactions energy: -407.520
where: short stacking energy: -165.267
Base-Backbone interact. energy: -0.576
local terms energy: -161.274248
where:
bonds (distance) C4'-P energy: -28.783
bonds (distance) P-C4' energy: -27.455
flat angles C4'-P-C4' energy: -33.784
flat angles P-C4'-P energy: -21.017
tors. eta vs tors. theta energy: -50.235
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: 4
=====================================
Write number: 146
Temperature: 0.950000
Total energy: -563.506039 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.506039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.535859 (E_RNA)
where:
Base-Base interactions energy: -401.810
where: short stacking energy: -161.239
Base-Backbone interact. energy: -0.008
local terms energy: -161.717671
where:
bonds (distance) C4'-P energy: -22.551
bonds (distance) P-C4' energy: -29.710
flat angles C4'-P-C4' energy: -32.626
flat angles P-C4'-P energy: -24.946
tors. eta vs tors. theta energy: -51.886
Dist. restrs. and SS energy: 0.030 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 146
Temperature: 1.000000
Total energy: -563.556451 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.556451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.833979 (E_RNA)
where:
Base-Base interactions energy: -394.451
where: short stacking energy: -161.439
Base-Backbone interact. energy: -0.044
local terms energy: -169.339012
where:
bonds (distance) C4'-P energy: -30.292
bonds (distance) P-C4' energy: -33.940
flat angles C4'-P-C4' energy: -33.514
flat angles P-C4'-P energy: -20.865
tors. eta vs tors. theta energy: -50.727
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: 8
=====================================
Write number: 146
Temperature: 1.050000
Total energy: -538.354885 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.354885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.701721 (E_RNA)
where:
Base-Base interactions energy: -384.369
where: short stacking energy: -156.006
Base-Backbone interact. energy: -0.004
local terms energy: -154.346676
where:
bonds (distance) C4'-P energy: -24.585
bonds (distance) P-C4' energy: -21.480
flat angles C4'-P-C4' energy: -35.844
flat angles P-C4'-P energy: -24.572
tors. eta vs tors. theta energy: -47.866
Dist. restrs. and SS energy: 0.347 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.018 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 146
Temperature: 1.100000
Total energy: -529.055523 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.055523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.324856 (E_RNA)
where:
Base-Base interactions energy: -375.293
where: short stacking energy: -146.558
Base-Backbone interact. energy: -0.002
local terms energy: -154.029871
where:
bonds (distance) C4'-P energy: -25.044
bonds (distance) P-C4' energy: -28.123
flat angles C4'-P-C4' energy: -30.024
flat angles P-C4'-P energy: -26.064
tors. eta vs tors. theta energy: -44.775
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: 9
=====================================
Write number: 146
Temperature: 1.150000
Total energy: -509.880313 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.880313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.156692 (E_RNA)
where:
Base-Base interactions energy: -378.443
where: short stacking energy: -148.619
Base-Backbone interact. energy: -0.058
local terms energy: -131.655729
where:
bonds (distance) C4'-P energy: -21.904
bonds (distance) P-C4' energy: -16.090
flat angles C4'-P-C4' energy: -33.034
flat angles P-C4'-P energy: -14.146
tors. eta vs tors. theta energy: -46.481
Dist. restrs. and SS energy: 0.276 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 146
Temperature: 1.200000
Total energy: -511.102514 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.102514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.509171 (E_RNA)
where:
Base-Base interactions energy: -368.243
where: short stacking energy: -139.215
Base-Backbone interact. energy: -0.122
local terms energy: -143.499767
where:
bonds (distance) C4'-P energy: -26.508
bonds (distance) P-C4' energy: -24.646
flat angles C4'-P-C4' energy: -28.597
flat angles P-C4'-P energy: -19.888
tors. eta vs tors. theta energy: -43.861
Dist. restrs. and SS energy: 0.407 (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: 2
=====================================
Write number: 146
Temperature: 1.250000
Total energy: -499.803475 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.803475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.924110 (E_RNA)
where:
Base-Base interactions energy: -366.023
where: short stacking energy: -142.591
Base-Backbone interact. energy: -0.029
local terms energy: -133.872258
where:
bonds (distance) C4'-P energy: -20.113
bonds (distance) P-C4' energy: -24.760
flat angles C4'-P-C4' energy: -29.678
flat angles P-C4'-P energy: -16.253
tors. eta vs tors. theta energy: -43.067
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: 7
=====================================
Write number: 146
Temperature: 1.300000
Total energy: -466.705998 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -466.705998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -467.149458 (E_RNA)
where:
Base-Base interactions energy: -346.765
where: short stacking energy: -125.415
Base-Backbone interact. energy: 1.380
local terms energy: -121.764865
where:
bonds (distance) C4'-P energy: -20.932
bonds (distance) P-C4' energy: -18.847
flat angles C4'-P-C4' energy: -29.015
flat angles P-C4'-P energy: -14.989
tors. eta vs tors. theta energy: -37.983
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: 3
=====================================
Write number: 146
Temperature: 1.350000
Total energy: -432.889583 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -432.889583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -436.609026 (E_RNA)
where:
Base-Base interactions energy: -320.257
where: short stacking energy: -117.102
Base-Backbone interact. energy: -0.169
local terms energy: -116.183289
where:
bonds (distance) C4'-P energy: -21.589
bonds (distance) P-C4' energy: -26.401
flat angles C4'-P-C4' energy: -23.444
flat angles P-C4'-P energy: -9.848
tors. eta vs tors. theta energy: -34.901
Dist. restrs. and SS energy: 3.719 (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: 5
=====================================
Write number: 147
Temperature: 0.900000
Total energy: -559.629391 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.629391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.131970 (E_RNA)
where:
Base-Base interactions energy: -393.632
where: short stacking energy: -156.171
Base-Backbone interact. energy: -0.023
local terms energy: -166.477423
where:
bonds (distance) C4'-P energy: -31.973
bonds (distance) P-C4' energy: -29.307
flat angles C4'-P-C4' energy: -34.630
flat angles P-C4'-P energy: -22.600
tors. eta vs tors. theta energy: -47.968
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: 147
Temperature: 0.950000
Total energy: -555.892208 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.892208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.041938 (E_RNA)
where:
Base-Base interactions energy: -392.282
where: short stacking energy: -158.279
Base-Backbone interact. energy: -0.167
local terms energy: -163.593067
where:
bonds (distance) C4'-P energy: -27.699
bonds (distance) P-C4' energy: -30.627
flat angles C4'-P-C4' energy: -34.863
flat angles P-C4'-P energy: -21.581
tors. eta vs tors. theta energy: -48.823
Dist. restrs. and SS energy: 0.150 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 147
Temperature: 1.000000
Total energy: -546.015166 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.015166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.291914 (E_RNA)
where:
Base-Base interactions energy: -386.743
where: short stacking energy: -152.022
Base-Backbone interact. energy: -0.004
local terms energy: -159.545410
where:
bonds (distance) C4'-P energy: -29.870
bonds (distance) P-C4' energy: -26.371
flat angles C4'-P-C4' energy: -35.219
flat angles P-C4'-P energy: -24.018
tors. eta vs tors. theta energy: -44.068
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: 8
=====================================
Write number: 147
Temperature: 1.050000
Total energy: -539.032850 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.032850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.569074 (E_RNA)
where:
Base-Base interactions energy: -383.785
where: short stacking energy: -150.741
Base-Backbone interact. energy: -0.016
local terms energy: -155.768305
where:
bonds (distance) C4'-P energy: -26.366
bonds (distance) P-C4' energy: -25.414
flat angles C4'-P-C4' energy: -34.398
flat angles P-C4'-P energy: -24.356
tors. eta vs tors. theta energy: -45.234
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: 5, replica: 6
=====================================
Write number: 147
Temperature: 1.100000
Total energy: -539.698765 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.698765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.338583 (E_RNA)
where:
Base-Base interactions energy: -387.819
where: short stacking energy: -156.594
Base-Backbone interact. energy: -0.003
local terms energy: -152.516960
where:
bonds (distance) C4'-P energy: -29.926
bonds (distance) P-C4' energy: -25.568
flat angles C4'-P-C4' energy: -26.928
flat angles P-C4'-P energy: -20.207
tors. eta vs tors. theta energy: -49.888
Dist. restrs. and SS energy: 0.640 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 147
Temperature: 1.150000
Total energy: -528.784233 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.784233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.076181 (E_RNA)
where:
Base-Base interactions energy: -391.816
where: short stacking energy: -149.709
Base-Backbone interact. energy: -0.087
local terms energy: -139.303944
where:
bonds (distance) C4'-P energy: -21.648
bonds (distance) P-C4' energy: -24.695
flat angles C4'-P-C4' energy: -27.053
flat angles P-C4'-P energy: -16.367
tors. eta vs tors. theta energy: -49.541
Dist. restrs. and SS energy: 0.292 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.131 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 147
Temperature: 1.200000
Total energy: -505.598712 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.598712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.740515 (E_RNA)
where:
Base-Base interactions energy: -376.045
where: short stacking energy: -142.933
Base-Backbone interact. energy: -0.193
local terms energy: -129.502263
where:
bonds (distance) C4'-P energy: -23.026
bonds (distance) P-C4' energy: -21.999
flat angles C4'-P-C4' energy: -26.896
flat angles P-C4'-P energy: -14.186
tors. eta vs tors. theta energy: -43.396
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: 2
=====================================
Write number: 147
Temperature: 1.250000
Total energy: -498.868431 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -498.868431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.243296 (E_RNA)
where:
Base-Base interactions energy: -359.961
where: short stacking energy: -138.298
Base-Backbone interact. energy: -0.587
local terms energy: -138.694743
where:
bonds (distance) C4'-P energy: -17.941
bonds (distance) P-C4' energy: -23.260
flat angles C4'-P-C4' energy: -29.538
flat angles P-C4'-P energy: -24.763
tors. eta vs tors. theta energy: -43.194
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: 9, replica: 7
=====================================
Write number: 147
Temperature: 1.300000
Total energy: -466.469085 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -466.469085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -466.949155 (E_RNA)
where:
Base-Base interactions energy: -342.521
where: short stacking energy: -127.175
Base-Backbone interact. energy: 2.210
local terms energy: -126.637771
where:
bonds (distance) C4'-P energy: -19.078
bonds (distance) P-C4' energy: -28.733
flat angles C4'-P-C4' energy: -22.897
flat angles P-C4'-P energy: -18.316
tors. eta vs tors. theta energy: -37.613
Dist. restrs. and SS energy: 0.480 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 147
Temperature: 1.350000
Total energy: -419.731895 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -419.731895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -428.523968 (E_RNA)
where:
Base-Base interactions energy: -310.054
where: short stacking energy: -113.901
Base-Backbone interact. energy: 0.078
local terms energy: -118.548181
where:
bonds (distance) C4'-P energy: -11.307
bonds (distance) P-C4' energy: -29.596
flat angles C4'-P-C4' energy: -21.644
flat angles P-C4'-P energy: -19.725
tors. eta vs tors. theta energy: -36.276
Dist. restrs. and SS energy: 8.792 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 148
Temperature: 0.900000
Total energy: -557.059706 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.059706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.414105 (E_RNA)
where:
Base-Base interactions energy: -396.996
where: short stacking energy: -160.130
Base-Backbone interact. energy: -0.242
local terms energy: -160.175477
where:
bonds (distance) C4'-P energy: -24.409
bonds (distance) P-C4' energy: -27.424
flat angles C4'-P-C4' energy: -35.081
flat angles P-C4'-P energy: -24.636
tors. eta vs tors. theta energy: -48.627
Dist. restrs. and SS energy: 0.354 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 148
Temperature: 0.950000
Total energy: -555.710004 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.710004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.916017 (E_RNA)
where:
Base-Base interactions energy: -401.819
where: short stacking energy: -164.905
Base-Backbone interact. energy: -0.074
local terms energy: -154.025666
where:
bonds (distance) C4'-P energy: -24.873
bonds (distance) P-C4' energy: -26.971
flat angles C4'-P-C4' energy: -30.434
flat angles P-C4'-P energy: -23.950
tors. eta vs tors. theta energy: -47.798
Dist. restrs. and SS energy: 0.206 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.003 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 148
Temperature: 1.000000
Total energy: -547.774855 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.774855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.943899 (E_RNA)
where:
Base-Base interactions energy: -388.278
where: short stacking energy: -153.732
Base-Backbone interact. energy: -0.415
local terms energy: -159.250657
where:
bonds (distance) C4'-P energy: -27.596
bonds (distance) P-C4' energy: -27.442
flat angles C4'-P-C4' energy: -28.687
flat angles P-C4'-P energy: -24.738
tors. eta vs tors. theta energy: -50.788
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: 8
=====================================
Write number: 148
Temperature: 1.050000
Total energy: -542.184261 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.184261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.361655 (E_RNA)
where:
Base-Base interactions energy: -383.195
where: short stacking energy: -150.584
Base-Backbone interact. energy: -0.285
local terms energy: -158.881706
where:
bonds (distance) C4'-P energy: -30.383
bonds (distance) P-C4' energy: -27.155
flat angles C4'-P-C4' energy: -30.893
flat angles P-C4'-P energy: -22.968
tors. eta vs tors. theta energy: -47.483
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: 6
=====================================
Write number: 148
Temperature: 1.100000
Total energy: -543.457510 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.457510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.626883 (E_RNA)
where:
Base-Base interactions energy: -388.354
where: short stacking energy: -158.441
Base-Backbone interact. energy: -0.453
local terms energy: -154.819814
where:
bonds (distance) C4'-P energy: -18.910
bonds (distance) P-C4' energy: -30.941
flat angles C4'-P-C4' energy: -28.722
flat angles P-C4'-P energy: -27.347
tors. eta vs tors. theta energy: -48.900
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: 6, replica: 9
=====================================
Write number: 148
Temperature: 1.150000
Total energy: -517.756232 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.756232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.087893 (E_RNA)
where:
Base-Base interactions energy: -374.565
where: short stacking energy: -143.437
Base-Backbone interact. energy: -0.153
local terms energy: -143.369688
where:
bonds (distance) C4'-P energy: -18.509
bonds (distance) P-C4' energy: -27.399
flat angles C4'-P-C4' energy: -29.962
flat angles P-C4'-P energy: -23.457
tors. eta vs tors. theta energy: -44.043
Dist. restrs. and SS energy: 0.332 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 148
Temperature: 1.200000
Total energy: -498.394387 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -498.394387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -498.768596 (E_RNA)
where:
Base-Base interactions energy: -357.093
where: short stacking energy: -138.555
Base-Backbone interact. energy: -0.275
local terms energy: -141.400937
where:
bonds (distance) C4'-P energy: -22.836
bonds (distance) P-C4' energy: -26.539
flat angles C4'-P-C4' energy: -25.601
flat angles P-C4'-P energy: -21.699
tors. eta vs tors. theta energy: -44.727
Dist. restrs. and SS energy: 0.374 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 148
Temperature: 1.250000
Total energy: -505.314051 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.314051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.768905 (E_RNA)
where:
Base-Base interactions energy: -368.115
where: short stacking energy: -137.218
Base-Backbone interact. energy: -0.002
local terms energy: -139.036438
where:
bonds (distance) C4'-P energy: -24.795
bonds (distance) P-C4' energy: -22.936
flat angles C4'-P-C4' energy: -28.942
flat angles P-C4'-P energy: -19.479
tors. eta vs tors. theta energy: -42.885
Dist. restrs. and SS energy: 0.455 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.385 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 148
Temperature: 1.300000
Total energy: -459.970069 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -459.970069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -461.648950 (E_RNA)
where:
Base-Base interactions energy: -335.253
where: short stacking energy: -119.563
Base-Backbone interact. energy: 0.442
local terms energy: -126.838314
where:
bonds (distance) C4'-P energy: -24.558
bonds (distance) P-C4' energy: -22.369
flat angles C4'-P-C4' energy: -29.155
flat angles P-C4'-P energy: -16.817
tors. eta vs tors. theta energy: -33.940
Dist. restrs. and SS energy: 1.679 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 148
Temperature: 1.350000
Total energy: -429.759527 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -429.759527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -433.067149 (E_RNA)
where:
Base-Base interactions energy: -318.168
where: short stacking energy: -122.936
Base-Backbone interact. energy: -1.102
local terms energy: -113.796574
where:
bonds (distance) C4'-P energy: -19.813
bonds (distance) P-C4' energy: -23.318
flat angles C4'-P-C4' energy: -19.725
flat angles P-C4'-P energy: -14.212
tors. eta vs tors. theta energy: -36.728
Dist. restrs. and SS energy: 3.308 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 149
Temperature: 0.900000
Total energy: -558.446213 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.446213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.599798 (E_RNA)
where:
Base-Base interactions energy: -400.551
where: short stacking energy: -157.347
Base-Backbone interact. energy: -0.801
local terms energy: -157.247458
where:
bonds (distance) C4'-P energy: -29.041
bonds (distance) P-C4' energy: -28.283
flat angles C4'-P-C4' energy: -30.819
flat angles P-C4'-P energy: -22.898
tors. eta vs tors. theta energy: -46.205
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: 5
=====================================
Write number: 149
Temperature: 0.950000
Total energy: -557.118068 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.118068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.592392 (E_RNA)
where:
Base-Base interactions energy: -392.982
where: short stacking energy: -155.973
Base-Backbone interact. energy: -0.001
local terms energy: -164.609595
where:
bonds (distance) C4'-P energy: -25.348
bonds (distance) P-C4' energy: -32.045
flat angles C4'-P-C4' energy: -33.576
flat angles P-C4'-P energy: -25.380
tors. eta vs tors. theta energy: -48.261
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: 149
Temperature: 1.000000
Total energy: -554.417253 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.417253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.738701 (E_RNA)
where:
Base-Base interactions energy: -389.099
where: short stacking energy: -151.816
Base-Backbone interact. energy: -0.148
local terms energy: -165.491951
where:
bonds (distance) C4'-P energy: -23.574
bonds (distance) P-C4' energy: -33.091
flat angles C4'-P-C4' energy: -35.427
flat angles P-C4'-P energy: -25.774
tors. eta vs tors. theta energy: -47.626
Dist. restrs. and SS energy: 0.321 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 149
Temperature: 1.050000
Total energy: -551.120275 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.120275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.189867 (E_RNA)
where:
Base-Base interactions energy: -387.258
where: short stacking energy: -155.321
Base-Backbone interact. energy: -0.008
local terms energy: -163.923808
where:
bonds (distance) C4'-P energy: -29.348
bonds (distance) P-C4' energy: -24.894
flat angles C4'-P-C4' energy: -35.365
flat angles P-C4'-P energy: -23.653
tors. eta vs tors. theta energy: -50.664
Dist. restrs. and SS energy: 0.070 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 149
Temperature: 1.100000
Total energy: -530.679799 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.679799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.817918 (E_RNA)
where:
Base-Base interactions energy: -377.789
where: short stacking energy: -145.336
Base-Backbone interact. energy: -0.276
local terms energy: -152.752834
where:
bonds (distance) C4'-P energy: -32.427
bonds (distance) P-C4' energy: -25.180
flat angles C4'-P-C4' energy: -26.033
flat angles P-C4'-P energy: -22.099
tors. eta vs tors. theta energy: -47.014
Dist. restrs. and SS energy: 0.138 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 149
Temperature: 1.150000
Total energy: -523.571421 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.571421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.749703 (E_RNA)
where:
Base-Base interactions energy: -371.449
where: short stacking energy: -141.559
Base-Backbone interact. energy: -0.037
local terms energy: -152.264207
where:
bonds (distance) C4'-P energy: -27.863
bonds (distance) P-C4' energy: -27.672
flat angles C4'-P-C4' energy: -23.747
flat angles P-C4'-P energy: -26.300
tors. eta vs tors. theta energy: -46.682
Dist. restrs. and SS energy: 0.178 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 149
Temperature: 1.200000
Total energy: -514.886745 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.886745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.356423 (E_RNA)
where:
Base-Base interactions energy: -368.391
where: short stacking energy: -147.838
Base-Backbone interact. energy: -0.097
local terms energy: -146.868219
where:
bonds (distance) C4'-P energy: -26.767
bonds (distance) P-C4' energy: -27.920
flat angles C4'-P-C4' energy: -26.656
flat angles P-C4'-P energy: -22.972
tors. eta vs tors. theta energy: -42.554
Dist. restrs. and SS energy: 0.470 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 149
Temperature: 1.250000
Total energy: -488.420750 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -488.420750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -489.914537 (E_RNA)
where:
Base-Base interactions energy: -368.653
where: short stacking energy: -139.491
Base-Backbone interact. energy: 1.845
local terms energy: -123.106235
where:
bonds (distance) C4'-P energy: -19.110
bonds (distance) P-C4' energy: -21.534
flat angles C4'-P-C4' energy: -28.530
flat angles P-C4'-P energy: -18.181
tors. eta vs tors. theta energy: -35.751
Dist. restrs. and SS energy: 1.494 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 149
Temperature: 1.300000
Total energy: -490.404713 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -490.404713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -490.455690 (E_RNA)
where:
Base-Base interactions energy: -371.379
where: short stacking energy: -143.497
Base-Backbone interact. energy: -0.006
local terms energy: -121.354350
where:
bonds (distance) C4'-P energy: -19.415
bonds (distance) P-C4' energy: -17.940
flat angles C4'-P-C4' energy: -27.344
flat angles P-C4'-P energy: -16.273
tors. eta vs tors. theta energy: -40.382
Dist. restrs. and SS energy: 0.051 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.283 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 149
Temperature: 1.350000
Total energy: -428.604773 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -428.604773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -432.963240 (E_RNA)
where:
Base-Base interactions energy: -318.541
where: short stacking energy: -120.482
Base-Backbone interact. energy: -1.680
local terms energy: -112.742477
where:
bonds (distance) C4'-P energy: -19.345
bonds (distance) P-C4' energy: -21.173
flat angles C4'-P-C4' energy: -25.450
flat angles P-C4'-P energy: -16.088
tors. eta vs tors. theta energy: -30.687
Dist. restrs. and SS energy: 4.358 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 150
Temperature: 0.900000
Total energy: -562.871484 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.871484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.037319 (E_RNA)
where:
Base-Base interactions energy: -402.103
where: short stacking energy: -157.341
Base-Backbone interact. energy: -0.005
local terms energy: -160.928779
where:
bonds (distance) C4'-P energy: -27.830
bonds (distance) P-C4' energy: -29.651
flat angles C4'-P-C4' energy: -32.171
flat angles P-C4'-P energy: -22.913
tors. eta vs tors. theta energy: -48.363
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: 150
Temperature: 0.950000
Total energy: -542.021922 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.021922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.189606 (E_RNA)
where:
Base-Base interactions energy: -388.397
where: short stacking energy: -154.834
Base-Backbone interact. energy: -0.042
local terms energy: -153.750407
where:
bonds (distance) C4'-P energy: -27.896
bonds (distance) P-C4' energy: -30.417
flat angles C4'-P-C4' energy: -29.255
flat angles P-C4'-P energy: -19.120
tors. eta vs tors. theta energy: -47.062
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: 150
Temperature: 1.000000
Total energy: -553.782091 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.782091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.796395 (E_RNA)
where:
Base-Base interactions energy: -397.536
where: short stacking energy: -155.436
Base-Backbone interact. energy: -0.007
local terms energy: -156.253314
where:
bonds (distance) C4'-P energy: -27.371
bonds (distance) P-C4' energy: -28.862
flat angles C4'-P-C4' energy: -31.612
flat angles P-C4'-P energy: -21.358
tors. eta vs tors. theta energy: -47.051
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: 4, replica: 10
=====================================
Write number: 150
Temperature: 1.050000
Total energy: -545.603958 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.603958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.988593 (E_RNA)
where:
Base-Base interactions energy: -388.897
where: short stacking energy: -155.384
Base-Backbone interact. energy: -0.003
local terms energy: -157.088776
where:
bonds (distance) C4'-P energy: -25.572
bonds (distance) P-C4' energy: -30.254
flat angles C4'-P-C4' energy: -31.952
flat angles P-C4'-P energy: -19.629
tors. eta vs tors. theta energy: -49.682
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: 8
=====================================
Write number: 150
Temperature: 1.100000
Total energy: -536.106061 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.106061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.256186 (E_RNA)
where:
Base-Base interactions energy: -381.945
where: short stacking energy: -150.450
Base-Backbone interact. energy: -0.242
local terms energy: -154.069232
where:
bonds (distance) C4'-P energy: -22.687
bonds (distance) P-C4' energy: -28.604
flat angles C4'-P-C4' energy: -32.123
flat angles P-C4'-P energy: -24.520
tors. eta vs tors. theta energy: -46.135
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: 9
=====================================
Write number: 150
Temperature: 1.150000
Total energy: -514.441126 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.441126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.058477 (E_RNA)
where:
Base-Base interactions energy: -371.258
where: short stacking energy: -137.219
Base-Backbone interact. energy: -1.242
local terms energy: -142.557836
where:
bonds (distance) C4'-P energy: -23.682
bonds (distance) P-C4' energy: -27.582
flat angles C4'-P-C4' energy: -27.412
flat angles P-C4'-P energy: -22.039
tors. eta vs tors. theta energy: -41.843
Dist. restrs. and SS energy: 0.617 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 150
Temperature: 1.200000
Total energy: -485.170930 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -485.170930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -485.961931 (E_RNA)
where:
Base-Base interactions energy: -341.942
where: short stacking energy: -115.830
Base-Backbone interact. energy: 1.167
local terms energy: -145.187188
where:
bonds (distance) C4'-P energy: -28.864
bonds (distance) P-C4' energy: -28.536
flat angles C4'-P-C4' energy: -32.847
flat angles P-C4'-P energy: -20.122
tors. eta vs tors. theta energy: -34.819
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: 8, replica: 2
=====================================
Write number: 150
Temperature: 1.250000
Total energy: -503.116827 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.116827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.199779 (E_RNA)
where:
Base-Base interactions energy: -363.003
where: short stacking energy: -134.537
Base-Backbone interact. energy: -0.088
local terms energy: -141.086294
where:
bonds (distance) C4'-P energy: -22.094
bonds (distance) P-C4' energy: -24.054
flat angles C4'-P-C4' energy: -28.852
flat angles P-C4'-P energy: -21.162
tors. eta vs tors. theta energy: -44.925
Dist. restrs. and SS energy: 0.083 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.977 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 150
Temperature: 1.300000
Total energy: -494.519610 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -494.519610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -494.954380 (E_RNA)
where:
Base-Base interactions energy: -359.819
where: short stacking energy: -137.498
Base-Backbone interact. energy: 1.988
local terms energy: -138.700775
where:
bonds (distance) C4'-P energy: -21.905
bonds (distance) P-C4' energy: -25.097
flat angles C4'-P-C4' energy: -29.259
flat angles P-C4'-P energy: -19.820
tors. eta vs tors. theta energy: -42.620
Dist. restrs. and SS energy: 0.435 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.578 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 150
Temperature: 1.350000
Total energy: -436.733368 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -436.733368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -437.959030 (E_RNA)
where:
Base-Base interactions energy: -325.673
where: short stacking energy: -117.124
Base-Backbone interact. energy: -0.492
local terms energy: -113.379679
where:
bonds (distance) C4'-P energy: -24.360
bonds (distance) P-C4' energy: -21.971
flat angles C4'-P-C4' energy: -26.069
flat angles P-C4'-P energy: -9.885
tors. eta vs tors. theta energy: -31.095
Dist. restrs. and SS energy: 1.226 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.585 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 151
Temperature: 0.900000
Total energy: -560.187600 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.187600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.307432 (E_RNA)
where:
Base-Base interactions energy: -396.246
where: short stacking energy: -154.447
Base-Backbone interact. energy: -0.019
local terms energy: -164.042628
where:
bonds (distance) C4'-P energy: -29.111
bonds (distance) P-C4' energy: -28.491
flat angles C4'-P-C4' energy: -30.227
flat angles P-C4'-P energy: -26.551
tors. eta vs tors. theta energy: -49.663
Dist. restrs. and SS energy: 0.120 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 151
Temperature: 0.950000
Total energy: -548.921261 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.921261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.126903 (E_RNA)
where:
Base-Base interactions energy: -392.799
where: short stacking energy: -154.261
Base-Backbone interact. energy: -0.003
local terms energy: -156.324771
where:
bonds (distance) C4'-P energy: -30.276
bonds (distance) P-C4' energy: -21.140
flat angles C4'-P-C4' energy: -33.556
flat angles P-C4'-P energy: -23.070
tors. eta vs tors. theta energy: -48.283
Dist. restrs. and SS energy: 0.206 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 151
Temperature: 1.000000
Total energy: -543.219607 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.219607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.535246 (E_RNA)
where:
Base-Base interactions energy: -390.070
where: short stacking energy: -156.441
Base-Backbone interact. energy: -0.001
local terms energy: -153.464876
where:
bonds (distance) C4'-P energy: -24.508
bonds (distance) P-C4' energy: -23.181
flat angles C4'-P-C4' energy: -31.569
flat angles P-C4'-P energy: -26.725
tors. eta vs tors. theta energy: -47.481
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: 10
=====================================
Write number: 151
Temperature: 1.050000
Total energy: -533.979480 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.979480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.386615 (E_RNA)
where:
Base-Base interactions energy: -389.135
where: short stacking energy: -151.316
Base-Backbone interact. energy: -0.041
local terms energy: -145.209719
where:
bonds (distance) C4'-P energy: -22.374
bonds (distance) P-C4' energy: -27.485
flat angles C4'-P-C4' energy: -32.654
flat angles P-C4'-P energy: -15.672
tors. eta vs tors. theta energy: -47.024
Dist. restrs. and SS energy: 0.407 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 151
Temperature: 1.100000
Total energy: -530.759807 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.759807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.342592 (E_RNA)
where:
Base-Base interactions energy: -377.895
where: short stacking energy: -146.443
Base-Backbone interact. energy: -0.052
local terms energy: -153.395845
where:
bonds (distance) C4'-P energy: -28.372
bonds (distance) P-C4' energy: -25.651
flat angles C4'-P-C4' energy: -29.195
flat angles P-C4'-P energy: -23.765
tors. eta vs tors. theta energy: -46.413
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: 9
=====================================
Write number: 151
Temperature: 1.150000
Total energy: -524.915013 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.915013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.590264 (E_RNA)
where:
Base-Base interactions energy: -379.788
where: short stacking energy: -145.500
Base-Backbone interact. energy: -0.014
local terms energy: -146.015926
where:
bonds (distance) C4'-P energy: -21.790
bonds (distance) P-C4' energy: -28.301
flat angles C4'-P-C4' energy: -27.693
flat angles P-C4'-P energy: -21.846
tors. eta vs tors. theta energy: -46.386
Dist. restrs. and SS energy: 0.675 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.227 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 151
Temperature: 1.200000
Total energy: -484.526898 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -484.526898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -486.172646 (E_RNA)
where:
Base-Base interactions energy: -352.623
where: short stacking energy: -130.441
Base-Backbone interact. energy: -0.712
local terms energy: -132.837584
where:
bonds (distance) C4'-P energy: -24.089
bonds (distance) P-C4' energy: -28.206
flat angles C4'-P-C4' energy: -26.233
flat angles P-C4'-P energy: -21.437
tors. eta vs tors. theta energy: -32.872
Dist. restrs. and SS energy: 1.646 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 151
Temperature: 1.250000
Total energy: -500.041591 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.041591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.336330 (E_RNA)
where:
Base-Base interactions energy: -357.312
where: short stacking energy: -130.185
Base-Backbone interact. energy: -0.004
local terms energy: -143.019929
where:
bonds (distance) C4'-P energy: -28.722
bonds (distance) P-C4' energy: -21.982
flat angles C4'-P-C4' energy: -27.306
flat angles P-C4'-P energy: -21.406
tors. eta vs tors. theta energy: -43.603
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: 2
=====================================
Write number: 151
Temperature: 1.300000
Total energy: -474.479281 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -474.479281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -474.974858 (E_RNA)
where:
Base-Base interactions energy: -351.963
where: short stacking energy: -135.025
Base-Backbone interact. energy: -0.001
local terms energy: -123.010137
where:
bonds (distance) C4'-P energy: -27.592
bonds (distance) P-C4' energy: -22.337
flat angles C4'-P-C4' energy: -19.133
flat angles P-C4'-P energy: -15.792
tors. eta vs tors. theta energy: -38.156
Dist. restrs. and SS energy: 0.496 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 151
Temperature: 1.350000
Total energy: -441.555168 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -441.555168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -444.252352 (E_RNA)
where:
Base-Base interactions energy: -310.731
where: short stacking energy: -120.085
Base-Backbone interact. energy: -0.306
local terms energy: -133.216071
where:
bonds (distance) C4'-P energy: -23.469
bonds (distance) P-C4' energy: -26.566
flat angles C4'-P-C4' energy: -32.826
flat angles P-C4'-P energy: -15.346
tors. eta vs tors. theta energy: -35.009
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: 1, replica: 6
=====================================
Write number: 152
Temperature: 0.900000
Total energy: -555.854703 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.854703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.986996 (E_RNA)
where:
Base-Base interactions energy: -396.492
where: short stacking energy: -159.118
Base-Backbone interact. energy: -0.644
local terms energy: -158.851564
where:
bonds (distance) C4'-P energy: -30.488
bonds (distance) P-C4' energy: -22.424
flat angles C4'-P-C4' energy: -33.677
flat angles P-C4'-P energy: -26.687
tors. eta vs tors. theta energy: -45.575
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: 5
=====================================
Write number: 152
Temperature: 0.950000
Total energy: -549.973666 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.973666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.188096 (E_RNA)
where:
Base-Base interactions energy: -396.439
where: short stacking energy: -152.383
Base-Backbone interact. energy: -0.013
local terms energy: -153.735821
where:
bonds (distance) C4'-P energy: -21.962
bonds (distance) P-C4' energy: -32.694
flat angles C4'-P-C4' energy: -27.728
flat angles P-C4'-P energy: -21.907
tors. eta vs tors. theta energy: -49.445
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: 10
=====================================
Write number: 152
Temperature: 1.000000
Total energy: -547.200760 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.200760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.622167 (E_RNA)
where:
Base-Base interactions energy: -387.085
where: short stacking energy: -157.746
Base-Backbone interact. energy: -0.016
local terms energy: -160.521231
where:
bonds (distance) C4'-P energy: -29.353
bonds (distance) P-C4' energy: -26.247
flat angles C4'-P-C4' energy: -30.657
flat angles P-C4'-P energy: -25.642
tors. eta vs tors. theta energy: -48.623
Dist. restrs. and SS energy: 0.421 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 152
Temperature: 1.050000
Total energy: -526.395194 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.395194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.746512 (E_RNA)
where:
Base-Base interactions energy: -382.262
where: short stacking energy: -153.808
Base-Backbone interact. energy: -0.083
local terms energy: -144.401601
where:
bonds (distance) C4'-P energy: -24.848
bonds (distance) P-C4' energy: -16.670
flat angles C4'-P-C4' energy: -28.684
flat angles P-C4'-P energy: -26.008
tors. eta vs tors. theta energy: -48.192
Dist. restrs. and SS energy: 0.351 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 152
Temperature: 1.100000
Total energy: -529.222210 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.222210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.738785 (E_RNA)
where:
Base-Base interactions energy: -384.983
where: short stacking energy: -149.882
Base-Backbone interact. energy: 0.833
local terms energy: -145.588713
where:
bonds (distance) C4'-P energy: -16.977
bonds (distance) P-C4' energy: -32.978
flat angles C4'-P-C4' energy: -30.406
flat angles P-C4'-P energy: -23.065
tors. eta vs tors. theta energy: -42.162
Dist. restrs. and SS energy: 0.517 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 152
Temperature: 1.150000
Total energy: -531.395778 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.395778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.818631 (E_RNA)
where:
Base-Base interactions energy: -376.754
where: short stacking energy: -147.855
Base-Backbone interact. energy: -0.009
local terms energy: -156.732796
where:
bonds (distance) C4'-P energy: -25.442
bonds (distance) P-C4' energy: -29.392
flat angles C4'-P-C4' energy: -32.655
flat angles P-C4'-P energy: -22.853
tors. eta vs tors. theta energy: -46.392
Dist. restrs. and SS energy: 0.423 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.677 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 152
Temperature: 1.200000
Total energy: -503.337825 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.337825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.935649 (E_RNA)
where:
Base-Base interactions energy: -359.983
where: short stacking energy: -136.962
Base-Backbone interact. energy: -0.063
local terms energy: -144.437196
where:
bonds (distance) C4'-P energy: -28.475
bonds (distance) P-C4' energy: -20.865
flat angles C4'-P-C4' energy: -30.304
flat angles P-C4'-P energy: -21.776
tors. eta vs tors. theta energy: -43.017
Dist. restrs. and SS energy: 0.598 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.547 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 152
Temperature: 1.250000
Total energy: -468.846646 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -468.846646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -470.548029 (E_RNA)
where:
Base-Base interactions energy: -343.223
where: short stacking energy: -126.006
Base-Backbone interact. energy: 0.735
local terms energy: -128.060386
where:
bonds (distance) C4'-P energy: -23.834
bonds (distance) P-C4' energy: -22.659
flat angles C4'-P-C4' energy: -30.688
flat angles P-C4'-P energy: -18.767
tors. eta vs tors. theta energy: -32.112
Dist. restrs. and SS energy: 1.701 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 152
Temperature: 1.300000
Total energy: -432.864569 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -432.864569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -434.031855 (E_RNA)
where:
Base-Base interactions energy: -322.322
where: short stacking energy: -121.907
Base-Backbone interact. energy: -0.045
local terms energy: -111.664964
where:
bonds (distance) C4'-P energy: -15.225
bonds (distance) P-C4' energy: -24.699
flat angles C4'-P-C4' energy: -26.614
flat angles P-C4'-P energy: -13.274
tors. eta vs tors. theta energy: -31.853
Dist. restrs. and SS energy: 1.167 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 152
Temperature: 1.350000
Total energy: -466.893405 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -466.893405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -467.151071 (E_RNA)
where:
Base-Base interactions energy: -345.324
where: short stacking energy: -124.650
Base-Backbone interact. energy: -0.014
local terms energy: -122.098851
where:
bonds (distance) C4'-P energy: -18.287
bonds (distance) P-C4' energy: -23.105
flat angles C4'-P-C4' energy: -22.563
flat angles P-C4'-P energy: -22.612
tors. eta vs tors. theta energy: -35.531
Dist. restrs. and SS energy: 0.258 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.286 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 153
Temperature: 0.900000
Total energy: -561.934073 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.934073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.135108 (E_RNA)
where:
Base-Base interactions energy: -397.353
where: short stacking energy: -153.582
Base-Backbone interact. energy: -0.238
local terms energy: -165.203910
where:
bonds (distance) C4'-P energy: -25.741
bonds (distance) P-C4' energy: -31.128
flat angles C4'-P-C4' energy: -33.886
flat angles P-C4'-P energy: -26.453
tors. eta vs tors. theta energy: -47.996
Dist. restrs. and SS energy: 0.201 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.660 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 153
Temperature: 0.950000
Total energy: -562.503451 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.503451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.844213 (E_RNA)
where:
Base-Base interactions energy: -397.129
where: short stacking energy: -158.299
Base-Backbone interact. energy: -0.239
local terms energy: -165.475309
where:
bonds (distance) C4'-P energy: -32.246
bonds (distance) P-C4' energy: -26.911
flat angles C4'-P-C4' energy: -32.694
flat angles P-C4'-P energy: -23.818
tors. eta vs tors. theta energy: -49.807
Dist. restrs. and SS energy: 0.341 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 153
Temperature: 1.000000
Total energy: -543.551198 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.551198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.662073 (E_RNA)
where:
Base-Base interactions energy: -389.078
where: short stacking energy: -152.276
Base-Backbone interact. energy: -0.001
local terms energy: -154.583032
where:
bonds (distance) C4'-P energy: -23.533
bonds (distance) P-C4' energy: -26.869
flat angles C4'-P-C4' energy: -32.551
flat angles P-C4'-P energy: -24.297
tors. eta vs tors. theta energy: -47.332
Dist. restrs. and SS energy: 0.111 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 153
Temperature: 1.050000
Total energy: -547.070659 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.070659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.347595 (E_RNA)
where:
Base-Base interactions energy: -392.678
where: short stacking energy: -151.057
Base-Backbone interact. energy: -0.002
local terms energy: -154.668503
where:
bonds (distance) C4'-P energy: -22.390
bonds (distance) P-C4' energy: -24.535
flat angles C4'-P-C4' energy: -36.246
flat angles P-C4'-P energy: -23.380
tors. eta vs tors. theta energy: -48.117
Dist. restrs. and SS energy: 0.277 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 153
Temperature: 1.100000
Total energy: -526.283416 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.283416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.555711 (E_RNA)
where:
Base-Base interactions energy: -381.140
where: short stacking energy: -148.545
Base-Backbone interact. energy: -0.160
local terms energy: -145.255121
where:
bonds (distance) C4'-P energy: -20.912
bonds (distance) P-C4' energy: -21.483
flat angles C4'-P-C4' energy: -30.370
flat angles P-C4'-P energy: -26.166
tors. eta vs tors. theta energy: -46.324
Dist. restrs. and SS energy: 0.272 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 153
Temperature: 1.150000
Total energy: -509.320300 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.320300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.069166 (E_RNA)
where:
Base-Base interactions energy: -364.010
where: short stacking energy: -140.724
Base-Backbone interact. energy: -0.071
local terms energy: -145.987359
where:
bonds (distance) C4'-P energy: -27.795
bonds (distance) P-C4' energy: -29.602
flat angles C4'-P-C4' energy: -24.465
flat angles P-C4'-P energy: -18.353
tors. eta vs tors. theta energy: -45.772
Dist. restrs. and SS energy: 0.749 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 153
Temperature: 1.200000
Total energy: -541.083056 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.083056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.246864 (E_RNA)
where:
Base-Base interactions energy: -390.648
where: short stacking energy: -155.634
Base-Backbone interact. energy: -0.008
local terms energy: -150.591456
where:
bonds (distance) C4'-P energy: -21.674
bonds (distance) P-C4' energy: -23.799
flat angles C4'-P-C4' energy: -33.217
flat angles P-C4'-P energy: -23.836
tors. eta vs tors. theta energy: -48.065
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: 153
Temperature: 1.250000
Total energy: -476.324254 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -476.324254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -477.205255 (E_RNA)
where:
Base-Base interactions energy: -343.067
where: short stacking energy: -126.188
Base-Backbone interact. energy: -1.829
local terms energy: -132.309043
where:
bonds (distance) C4'-P energy: -21.470
bonds (distance) P-C4' energy: -28.501
flat angles C4'-P-C4' energy: -26.170
flat angles P-C4'-P energy: -17.872
tors. eta vs tors. theta energy: -38.295
Dist. restrs. and SS energy: 0.881 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 153
Temperature: 1.300000
Total energy: -429.007687 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -429.007687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -430.546232 (E_RNA)
where:
Base-Base interactions energy: -316.734
where: short stacking energy: -120.438
Base-Backbone interact. energy: 1.754
local terms energy: -115.566584
where:
bonds (distance) C4'-P energy: -23.988
bonds (distance) P-C4' energy: -20.306
flat angles C4'-P-C4' energy: -27.620
flat angles P-C4'-P energy: -13.993
tors. eta vs tors. theta energy: -29.660
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: 10, replica: 2
=====================================
Write number: 153
Temperature: 1.350000
Total energy: -494.442345 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -494.442345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -495.086406 (E_RNA)
where:
Base-Base interactions energy: -357.058
where: short stacking energy: -143.456
Base-Backbone interact. energy: -0.016
local terms energy: -138.012194
where:
bonds (distance) C4'-P energy: -27.084
bonds (distance) P-C4' energy: -21.277
flat angles C4'-P-C4' energy: -23.596
flat angles P-C4'-P energy: -22.931
tors. eta vs tors. theta energy: -43.124
Dist. restrs. and SS energy: 0.644 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 154
Temperature: 0.900000
Total energy: -565.159985 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.159985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.636406 (E_RNA)
where:
Base-Base interactions energy: -403.444
where: short stacking energy: -164.259
Base-Backbone interact. energy: -0.003
local terms energy: -162.189374
where:
bonds (distance) C4'-P energy: -25.763
bonds (distance) P-C4' energy: -34.095
flat angles C4'-P-C4' energy: -29.315
flat angles P-C4'-P energy: -23.283
tors. eta vs tors. theta energy: -49.733
Dist. restrs. and SS energy: 0.476 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 154
Temperature: 0.950000
Total energy: -556.083879 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.083879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.449523 (E_RNA)
where:
Base-Base interactions energy: -398.259
where: short stacking energy: -157.445
Base-Backbone interact. energy: -0.046
local terms energy: -158.144418
where:
bonds (distance) C4'-P energy: -22.191
bonds (distance) P-C4' energy: -32.125
flat angles C4'-P-C4' energy: -33.412
flat angles P-C4'-P energy: -23.142
tors. eta vs tors. theta energy: -47.274
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: 8
=====================================
Write number: 154
Temperature: 1.000000
Total energy: -553.885691 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.885691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.352072 (E_RNA)
where:
Base-Base interactions energy: -382.883
where: short stacking energy: -149.191
Base-Backbone interact. energy: -0.000
local terms energy: -171.468735
where:
bonds (distance) C4'-P energy: -30.023
bonds (distance) P-C4' energy: -33.130
flat angles C4'-P-C4' energy: -33.522
flat angles P-C4'-P energy: -23.206
tors. eta vs tors. theta energy: -51.588
Dist. restrs. and SS energy: 0.466 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 154
Temperature: 1.050000
Total energy: -541.599959 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.599959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.762811 (E_RNA)
where:
Base-Base interactions energy: -384.619
where: short stacking energy: -151.753
Base-Backbone interact. energy: -0.010
local terms energy: -157.133252
where:
bonds (distance) C4'-P energy: -23.366
bonds (distance) P-C4' energy: -25.664
flat angles C4'-P-C4' energy: -34.481
flat angles P-C4'-P energy: -25.812
tors. eta vs tors. theta energy: -47.809
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: 1
=====================================
Write number: 154
Temperature: 1.100000
Total energy: -524.584721 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.584721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.766489 (E_RNA)
where:
Base-Base interactions energy: -379.721
where: short stacking energy: -150.217
Base-Backbone interact. energy: -0.008
local terms energy: -145.037993
where:
bonds (distance) C4'-P energy: -25.854
bonds (distance) P-C4' energy: -13.302
flat angles C4'-P-C4' energy: -32.102
flat angles P-C4'-P energy: -26.411
tors. eta vs tors. theta energy: -47.369
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: 6, replica: 4
=====================================
Write number: 154
Temperature: 1.150000
Total energy: -520.957616 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.957616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.217734 (E_RNA)
where:
Base-Base interactions energy: -388.030
where: short stacking energy: -147.462
Base-Backbone interact. energy: -0.125
local terms energy: -133.063353
where:
bonds (distance) C4'-P energy: -19.026
bonds (distance) P-C4' energy: -22.788
flat angles C4'-P-C4' energy: -23.805
flat angles P-C4'-P energy: -20.367
tors. eta vs tors. theta energy: -47.077
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: 9
=====================================
Write number: 154
Temperature: 1.200000
Total energy: -512.696119 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.696119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.081964 (E_RNA)
where:
Base-Base interactions energy: -381.970
where: short stacking energy: -150.623
Base-Backbone interact. energy: -0.295
local terms energy: -130.816611
where:
bonds (distance) C4'-P energy: -28.621
bonds (distance) P-C4' energy: -8.899
flat angles C4'-P-C4' energy: -26.110
flat angles P-C4'-P energy: -18.100
tors. eta vs tors. theta energy: -49.086
Dist. restrs. and SS energy: 0.386 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 154
Temperature: 1.250000
Total energy: -455.340714 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -455.340714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -455.961629 (E_RNA)
where:
Base-Base interactions energy: -340.404
where: short stacking energy: -112.784
Base-Backbone interact. energy: -0.353
local terms energy: -115.204841
where:
bonds (distance) C4'-P energy: -22.973
bonds (distance) P-C4' energy: -17.741
flat angles C4'-P-C4' energy: -25.859
flat angles P-C4'-P energy: -17.796
tors. eta vs tors. theta energy: -30.836
Dist. restrs. and SS energy: 0.621 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 154
Temperature: 1.300000
Total energy: -486.381592 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -486.381592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -486.832709 (E_RNA)
where:
Base-Base interactions energy: -361.015
where: short stacking energy: -143.872
Base-Backbone interact. energy: -0.017
local terms energy: -125.800690
where:
bonds (distance) C4'-P energy: -20.917
bonds (distance) P-C4' energy: -21.842
flat angles C4'-P-C4' energy: -24.602
flat angles P-C4'-P energy: -15.697
tors. eta vs tors. theta energy: -42.743
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: 3
=====================================
Write number: 154
Temperature: 1.350000
Total energy: -413.036306 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -413.036306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -415.767651 (E_RNA)
where:
Base-Base interactions energy: -284.569
where: short stacking energy: -112.969
Base-Backbone interact. energy: 1.135
local terms energy: -132.333773
where:
bonds (distance) C4'-P energy: -22.335
bonds (distance) P-C4' energy: -31.913
flat angles C4'-P-C4' energy: -27.914
flat angles P-C4'-P energy: -19.039
tors. eta vs tors. theta energy: -31.132
Dist. restrs. and SS energy: 2.731 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 155
Temperature: 0.900000
Total energy: -559.020614 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.020614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.522054 (E_RNA)
where:
Base-Base interactions energy: -398.064
where: short stacking energy: -161.393
Base-Backbone interact. energy: -0.057
local terms energy: -161.401173
where:
bonds (distance) C4'-P energy: -28.070
bonds (distance) P-C4' energy: -31.065
flat angles C4'-P-C4' energy: -27.381
flat angles P-C4'-P energy: -24.341
tors. eta vs tors. theta energy: -50.544
Dist. restrs. and SS energy: 0.501 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 155
Temperature: 0.950000
Total energy: -554.201242 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.201242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.492588 (E_RNA)
where:
Base-Base interactions energy: -393.118
where: short stacking energy: -158.289
Base-Backbone interact. energy: -0.001
local terms energy: -161.373630
where:
bonds (distance) C4'-P energy: -27.371
bonds (distance) P-C4' energy: -29.455
flat angles C4'-P-C4' energy: -33.662
flat angles P-C4'-P energy: -24.674
tors. eta vs tors. theta energy: -46.211
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: 6
=====================================
Write number: 155
Temperature: 1.000000
Total energy: -558.050383 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.050383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.333608 (E_RNA)
where:
Base-Base interactions energy: -405.859
where: short stacking energy: -160.087
Base-Backbone interact. energy: -0.001
local terms energy: -152.472703
where:
bonds (distance) C4'-P energy: -24.791
bonds (distance) P-C4' energy: -27.726
flat angles C4'-P-C4' energy: -27.436
flat angles P-C4'-P energy: -21.167
tors. eta vs tors. theta energy: -51.353
Dist. restrs. and SS energy: 0.283 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 155
Temperature: 1.050000
Total energy: -543.505277 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.505277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.588817 (E_RNA)
where:
Base-Base interactions energy: -386.902
where: short stacking energy: -148.885
Base-Backbone interact. energy: -0.014
local terms energy: -156.672788
where:
bonds (distance) C4'-P energy: -26.802
bonds (distance) P-C4' energy: -29.030
flat angles C4'-P-C4' energy: -29.785
flat angles P-C4'-P energy: -21.414
tors. eta vs tors. theta energy: -49.642
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: 5, replica: 5
=====================================
Write number: 155
Temperature: 1.100000
Total energy: -530.390552 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.390552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.700919 (E_RNA)
where:
Base-Base interactions energy: -376.502
where: short stacking energy: -146.983
Base-Backbone interact. energy: -0.010
local terms energy: -154.189266
where:
bonds (distance) C4'-P energy: -22.567
bonds (distance) P-C4' energy: -29.973
flat angles C4'-P-C4' energy: -30.388
flat angles P-C4'-P energy: -24.520
tors. eta vs tors. theta energy: -46.742
Dist. restrs. and SS energy: 0.310 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 155
Temperature: 1.150000
Total energy: -527.857311 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.857311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.008740 (E_RNA)
where:
Base-Base interactions energy: -380.791
where: short stacking energy: -151.421
Base-Backbone interact. energy: -0.005
local terms energy: -147.212363
where:
bonds (distance) C4'-P energy: -24.333
bonds (distance) P-C4' energy: -32.489
flat angles C4'-P-C4' energy: -25.510
flat angles P-C4'-P energy: -19.543
tors. eta vs tors. theta energy: -45.337
Dist. restrs. and SS energy: 0.151 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 155
Temperature: 1.200000
Total energy: -536.316814 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.316814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.752372 (E_RNA)
where:
Base-Base interactions energy: -385.754
where: short stacking energy: -157.769
Base-Backbone interact. energy: -0.247
local terms energy: -150.751410
where:
bonds (distance) C4'-P energy: -20.463
bonds (distance) P-C4' energy: -28.860
flat angles C4'-P-C4' energy: -28.519
flat angles P-C4'-P energy: -25.300
tors. eta vs tors. theta energy: -47.609
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: 2
=====================================
Write number: 155
Temperature: 1.250000
Total energy: -492.836212 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -492.836212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -493.503094 (E_RNA)
where:
Base-Base interactions energy: -359.162
where: short stacking energy: -142.060
Base-Backbone interact. energy: -0.235
local terms energy: -134.105176
where:
bonds (distance) C4'-P energy: -14.299
bonds (distance) P-C4' energy: -23.272
flat angles C4'-P-C4' energy: -30.383
flat angles P-C4'-P energy: -23.526
tors. eta vs tors. theta energy: -42.624
Dist. restrs. and SS energy: 0.667 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 155
Temperature: 1.300000
Total energy: -465.689639 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -465.689639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -466.318122 (E_RNA)
where:
Base-Base interactions energy: -335.425
where: short stacking energy: -127.384
Base-Backbone interact. energy: 0.115
local terms energy: -131.008288
where:
bonds (distance) C4'-P energy: -25.988
bonds (distance) P-C4' energy: -25.958
flat angles C4'-P-C4' energy: -26.900
flat angles P-C4'-P energy: -17.963
tors. eta vs tors. theta energy: -34.199
Dist. restrs. and SS energy: 0.628 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 155
Temperature: 1.350000
Total energy: -436.568545 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -436.568545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -437.483765 (E_RNA)
where:
Base-Base interactions energy: -321.172
where: short stacking energy: -117.415
Base-Backbone interact. energy: 0.495
local terms energy: -116.807044
where:
bonds (distance) C4'-P energy: -32.627
bonds (distance) P-C4' energy: -10.986
flat angles C4'-P-C4' energy: -26.432
flat angles P-C4'-P energy: -16.148
tors. eta vs tors. theta energy: -30.615
Dist. restrs. and SS energy: 0.915 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 156
Temperature: 0.900000
Total energy: -559.538837 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.538837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.846260 (E_RNA)
where:
Base-Base interactions energy: -394.473
where: short stacking energy: -157.215
Base-Backbone interact. energy: -0.000
local terms energy: -165.372824
where:
bonds (distance) C4'-P energy: -30.455
bonds (distance) P-C4' energy: -29.211
flat angles C4'-P-C4' energy: -32.208
flat angles P-C4'-P energy: -25.227
tors. eta vs tors. theta energy: -48.272
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: 10
=====================================
Write number: 156
Temperature: 0.950000
Total energy: -559.739037 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.739037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.984677 (E_RNA)
where:
Base-Base interactions energy: -399.882
where: short stacking energy: -164.337
Base-Backbone interact. energy: -0.001
local terms energy: -160.101854
where:
bonds (distance) C4'-P energy: -25.315
bonds (distance) P-C4' energy: -28.468
flat angles C4'-P-C4' energy: -34.175
flat angles P-C4'-P energy: -20.941
tors. eta vs tors. theta energy: -51.203
Dist. restrs. and SS energy: 0.246 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 156
Temperature: 1.000000
Total energy: -548.616823 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.616823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.700207 (E_RNA)
where:
Base-Base interactions energy: -388.223
where: short stacking energy: -146.787
Base-Backbone interact. energy: -0.000
local terms energy: -160.477336
where:
bonds (distance) C4'-P energy: -27.188
bonds (distance) P-C4' energy: -30.185
flat angles C4'-P-C4' energy: -34.310
flat angles P-C4'-P energy: -23.158
tors. eta vs tors. theta energy: -45.637
Dist. restrs. and SS energy: 0.083 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 156
Temperature: 1.050000
Total energy: -526.427831 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.427831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.791875 (E_RNA)
where:
Base-Base interactions energy: -377.767
where: short stacking energy: -146.951
Base-Backbone interact. energy: -0.002
local terms energy: -149.023426
where:
bonds (distance) C4'-P energy: -22.510
bonds (distance) P-C4' energy: -27.341
flat angles C4'-P-C4' energy: -28.967
flat angles P-C4'-P energy: -19.537
tors. eta vs tors. theta energy: -50.669
Dist. restrs. and SS energy: 0.364 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 156
Temperature: 1.100000
Total energy: -525.022908 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.022908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.113502 (E_RNA)
where:
Base-Base interactions energy: -375.485
where: short stacking energy: -141.957
Base-Backbone interact. energy: -0.026
local terms energy: -149.602139
where:
bonds (distance) C4'-P energy: -28.397
bonds (distance) P-C4' energy: -24.518
flat angles C4'-P-C4' energy: -32.960
flat angles P-C4'-P energy: -22.340
tors. eta vs tors. theta energy: -41.388
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: 6, replica: 5
=====================================
Write number: 156
Temperature: 1.150000
Total energy: -529.577631 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.577631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.697947 (E_RNA)
where:
Base-Base interactions energy: -379.516
where: short stacking energy: -148.962
Base-Backbone interact. energy: -0.000
local terms energy: -150.181923
where:
bonds (distance) C4'-P energy: -17.400
bonds (distance) P-C4' energy: -26.997
flat angles C4'-P-C4' energy: -33.949
flat angles P-C4'-P energy: -23.196
tors. eta vs tors. theta energy: -48.640
Dist. restrs. and SS energy: 0.120 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 156
Temperature: 1.200000
Total energy: -515.704829 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.704829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.842148 (E_RNA)
where:
Base-Base interactions energy: -369.100
where: short stacking energy: -138.460
Base-Backbone interact. energy: -0.010
local terms energy: -146.732177
where:
bonds (distance) C4'-P energy: -22.429
bonds (distance) P-C4' energy: -26.829
flat angles C4'-P-C4' energy: -29.878
flat angles P-C4'-P energy: -23.277
tors. eta vs tors. theta energy: -44.320
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: 9
=====================================
Write number: 156
Temperature: 1.250000
Total energy: -509.756023 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.756023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.036628 (E_RNA)
where:
Base-Base interactions energy: -377.540
where: short stacking energy: -151.389
Base-Backbone interact. energy: -0.004
local terms energy: -134.330169
where:
bonds (distance) C4'-P energy: -10.189
bonds (distance) P-C4' energy: -33.791
flat angles C4'-P-C4' energy: -28.650
flat angles P-C4'-P energy: -17.585
tors. eta vs tors. theta energy: -44.116
Dist. restrs. and SS energy: 0.281 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.838 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 156
Temperature: 1.300000
Total energy: -452.995255 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -452.995255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -454.138454 (E_RNA)
where:
Base-Base interactions energy: -321.610
where: short stacking energy: -118.665
Base-Backbone interact. energy: -0.128
local terms energy: -132.400137
where:
bonds (distance) C4'-P energy: -20.108
bonds (distance) P-C4' energy: -24.171
flat angles C4'-P-C4' energy: -29.399
flat angles P-C4'-P energy: -24.971
tors. eta vs tors. theta energy: -33.751
Dist. restrs. and SS energy: 1.143 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 156
Temperature: 1.350000
Total energy: -456.058118 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -456.058118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -457.698183 (E_RNA)
where:
Base-Base interactions energy: -318.974
where: short stacking energy: -106.840
Base-Backbone interact. energy: -0.368
local terms energy: -138.356019
where:
bonds (distance) C4'-P energy: -29.202
bonds (distance) P-C4' energy: -27.934
flat angles C4'-P-C4' energy: -24.380
flat angles P-C4'-P energy: -20.226
tors. eta vs tors. theta energy: -36.615
Dist. restrs. and SS energy: 1.640 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 157
Temperature: 0.900000
Total energy: -564.024411 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -564.024411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -564.198246 (E_RNA)
where:
Base-Base interactions energy: -398.117
where: short stacking energy: -157.296
Base-Backbone interact. energy: -0.005
local terms energy: -166.076517
where:
bonds (distance) C4'-P energy: -30.043
bonds (distance) P-C4' energy: -28.817
flat angles C4'-P-C4' energy: -33.523
flat angles P-C4'-P energy: -24.410
tors. eta vs tors. theta energy: -49.284
Dist. restrs. and SS energy: 0.174 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 157
Temperature: 0.950000
Total energy: -555.461108 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.461108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.619822 (E_RNA)
where:
Base-Base interactions energy: -395.323
where: short stacking energy: -157.258
Base-Backbone interact. energy: 0.213
local terms energy: -160.510234
where:
bonds (distance) C4'-P energy: -23.199
bonds (distance) P-C4' energy: -27.465
flat angles C4'-P-C4' energy: -32.687
flat angles P-C4'-P energy: -29.144
tors. eta vs tors. theta energy: -48.015
Dist. restrs. and SS energy: 0.159 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 157
Temperature: 1.000000
Total energy: -549.724061 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.724061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.894907 (E_RNA)
where:
Base-Base interactions energy: -396.042
where: short stacking energy: -160.202
Base-Backbone interact. energy: -0.185
local terms energy: -154.157777
where:
bonds (distance) C4'-P energy: -19.279
bonds (distance) P-C4' energy: -29.944
flat angles C4'-P-C4' energy: -33.927
flat angles P-C4'-P energy: -20.734
tors. eta vs tors. theta energy: -50.274
Dist. restrs. and SS energy: 0.171 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.490 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 157
Temperature: 1.050000
Total energy: -542.387229 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.387229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.621640 (E_RNA)
where:
Base-Base interactions energy: -385.672
where: short stacking energy: -151.242
Base-Backbone interact. energy: -0.003
local terms energy: -156.946175
where:
bonds (distance) C4'-P energy: -30.333
bonds (distance) P-C4' energy: -29.455
flat angles C4'-P-C4' energy: -32.730
flat angles P-C4'-P energy: -15.945
tors. eta vs tors. theta energy: -48.484
Dist. restrs. and SS energy: 0.234 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 157
Temperature: 1.100000
Total energy: -538.125342 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.125342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.388736 (E_RNA)
where:
Base-Base interactions energy: -389.434
where: short stacking energy: -151.415
Base-Backbone interact. energy: -0.019
local terms energy: -148.936120
where:
bonds (distance) C4'-P energy: -23.188
bonds (distance) P-C4' energy: -26.761
flat angles C4'-P-C4' energy: -26.291
flat angles P-C4'-P energy: -23.447
tors. eta vs tors. theta energy: -49.249
Dist. restrs. and SS energy: 0.263 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 157
Temperature: 1.150000
Total energy: -521.600120 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.600120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.846825 (E_RNA)
where:
Base-Base interactions energy: -379.944
where: short stacking energy: -152.226
Base-Backbone interact. energy: -0.022
local terms energy: -141.881232
where:
bonds (distance) C4'-P energy: -28.131
bonds (distance) P-C4' energy: -19.280
flat angles C4'-P-C4' energy: -25.845
flat angles P-C4'-P energy: -21.159
tors. eta vs tors. theta energy: -47.466
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: 2
=====================================
Write number: 157
Temperature: 1.200000
Total energy: -511.551330 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.551330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.690939 (E_RNA)
where:
Base-Base interactions energy: -364.937
where: short stacking energy: -140.837
Base-Backbone interact. energy: -0.003
local terms energy: -146.750545
where:
bonds (distance) C4'-P energy: -26.856
bonds (distance) P-C4' energy: -24.206
flat angles C4'-P-C4' energy: -28.349
flat angles P-C4'-P energy: -19.679
tors. eta vs tors. theta energy: -47.661
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: 9
=====================================
Write number: 157
Temperature: 1.250000
Total energy: -512.945578 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.945578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.167464 (E_RNA)
where:
Base-Base interactions energy: -373.903
where: short stacking energy: -145.531
Base-Backbone interact. energy: 1.771
local terms energy: -141.035516
where:
bonds (distance) C4'-P energy: -25.495
bonds (distance) P-C4' energy: -23.874
flat angles C4'-P-C4' energy: -24.892
flat angles P-C4'-P energy: -20.424
tors. eta vs tors. theta energy: -46.350
Dist. restrs. and SS energy: 0.222 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 157
Temperature: 1.300000
Total energy: -453.782067 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -453.782067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -455.261115 (E_RNA)
where:
Base-Base interactions energy: -327.377
where: short stacking energy: -130.225
Base-Backbone interact. energy: 1.014
local terms energy: -128.897904
where:
bonds (distance) C4'-P energy: -17.754
bonds (distance) P-C4' energy: -24.543
flat angles C4'-P-C4' energy: -27.317
flat angles P-C4'-P energy: -19.293
tors. eta vs tors. theta energy: -39.991
Dist. restrs. and SS energy: 1.479 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 157
Temperature: 1.350000
Total energy: -464.749756 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -464.749756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -465.987213 (E_RNA)
where:
Base-Base interactions energy: -346.558
where: short stacking energy: -136.175
Base-Backbone interact. energy: -0.740
local terms energy: -118.688995
where:
bonds (distance) C4'-P energy: -12.507
bonds (distance) P-C4' energy: -24.338
flat angles C4'-P-C4' energy: -26.768
flat angles P-C4'-P energy: -18.701
tors. eta vs tors. theta energy: -36.375
Dist. restrs. and SS energy: 1.237 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 158
Temperature: 0.900000
Total energy: -563.903402 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.903402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.980393 (E_RNA)
where:
Base-Base interactions energy: -402.928
where: short stacking energy: -159.712
Base-Backbone interact. energy: -0.041
local terms energy: -161.010974
where:
bonds (distance) C4'-P energy: -26.974
bonds (distance) P-C4' energy: -27.336
flat angles C4'-P-C4' energy: -30.293
flat angles P-C4'-P energy: -27.119
tors. eta vs tors. theta energy: -49.289
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: 8
=====================================
Write number: 158
Temperature: 0.950000
Total energy: -555.025713 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.025713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.222157 (E_RNA)
where:
Base-Base interactions energy: -399.857
where: short stacking energy: -162.249
Base-Backbone interact. energy: -0.042
local terms energy: -155.322964
where:
bonds (distance) C4'-P energy: -27.059
bonds (distance) P-C4' energy: -25.276
flat angles C4'-P-C4' energy: -29.400
flat angles P-C4'-P energy: -23.832
tors. eta vs tors. theta energy: -49.756
Dist. restrs. and SS energy: 0.196 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 158
Temperature: 1.000000
Total energy: -552.443732 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.443732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.455039 (E_RNA)
where:
Base-Base interactions energy: -394.737
where: short stacking energy: -160.012
Base-Backbone interact. energy: -0.042
local terms energy: -157.676882
where:
bonds (distance) C4'-P energy: -30.084
bonds (distance) P-C4' energy: -27.672
flat angles C4'-P-C4' energy: -32.611
flat angles P-C4'-P energy: -21.027
tors. eta vs tors. theta energy: -46.283
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: 4, replica: 10
=====================================
Write number: 158
Temperature: 1.050000
Total energy: -529.569977 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.569977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.605828 (E_RNA)
where:
Base-Base interactions energy: -382.524
where: short stacking energy: -147.596
Base-Backbone interact. energy: -0.001
local terms energy: -147.080634
where:
bonds (distance) C4'-P energy: -25.030
bonds (distance) P-C4' energy: -26.625
flat angles C4'-P-C4' energy: -31.194
flat angles P-C4'-P energy: -19.084
tors. eta vs tors. theta energy: -45.147
Dist. restrs. and SS energy: 0.036 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 158
Temperature: 1.100000
Total energy: -528.391748 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.391748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.671671 (E_RNA)
where:
Base-Base interactions energy: -386.207
where: short stacking energy: -150.506
Base-Backbone interact. energy: -0.005
local terms energy: -142.459776
where:
bonds (distance) C4'-P energy: -24.514
bonds (distance) P-C4' energy: -25.950
flat angles C4'-P-C4' energy: -27.294
flat angles P-C4'-P energy: -18.824
tors. eta vs tors. theta energy: -45.879
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: 4
=====================================
Write number: 158
Temperature: 1.150000
Total energy: -526.131483 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.131483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.557189 (E_RNA)
where:
Base-Base interactions energy: -377.800
where: short stacking energy: -148.351
Base-Backbone interact. energy: -0.149
local terms energy: -148.608791
where:
bonds (distance) C4'-P energy: -26.680
bonds (distance) P-C4' energy: -26.570
flat angles C4'-P-C4' energy: -27.761
flat angles P-C4'-P energy: -22.313
tors. eta vs tors. theta energy: -45.284
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: 9
=====================================
Write number: 158
Temperature: 1.200000
Total energy: -501.617249 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.617249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.516948 (E_RNA)
where:
Base-Base interactions energy: -365.756
where: short stacking energy: -138.967
Base-Backbone interact. energy: -0.012
local terms energy: -137.375157
where:
bonds (distance) C4'-P energy: -23.217
bonds (distance) P-C4' energy: -20.464
flat angles C4'-P-C4' energy: -28.055
flat angles P-C4'-P energy: -20.588
tors. eta vs tors. theta energy: -45.052
Dist. restrs. and SS energy: 0.900 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.626 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 158
Temperature: 1.250000
Total energy: -516.928380 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.928380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.207937 (E_RNA)
where:
Base-Base interactions energy: -381.661
where: short stacking energy: -151.335
Base-Backbone interact. energy: -0.055
local terms energy: -135.491768
where:
bonds (distance) C4'-P energy: -17.822
bonds (distance) P-C4' energy: -26.188
flat angles C4'-P-C4' energy: -29.180
flat angles P-C4'-P energy: -14.036
tors. eta vs tors. theta energy: -48.265
Dist. restrs. and SS energy: 0.280 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 158
Temperature: 1.300000
Total energy: -446.683627 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -446.683627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -448.644648 (E_RNA)
where:
Base-Base interactions energy: -330.868
where: short stacking energy: -126.567
Base-Backbone interact. energy: 1.874
local terms energy: -119.650974
where:
bonds (distance) C4'-P energy: -21.028
bonds (distance) P-C4' energy: -24.365
flat angles C4'-P-C4' energy: -27.022
flat angles P-C4'-P energy: -14.741
tors. eta vs tors. theta energy: -32.495
Dist. restrs. and SS energy: 1.961 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 158
Temperature: 1.350000
Total energy: -438.641504 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -438.641504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -439.587773 (E_RNA)
where:
Base-Base interactions energy: -321.526
where: short stacking energy: -112.201
Base-Backbone interact. energy: 0.310
local terms energy: -118.371864
where:
bonds (distance) C4'-P energy: -25.044
bonds (distance) P-C4' energy: -22.237
flat angles C4'-P-C4' energy: -26.656
flat angles P-C4'-P energy: -13.713
tors. eta vs tors. theta energy: -30.723
Dist. restrs. and SS energy: 0.946 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 159
Temperature: 0.900000
Total energy: -571.315793 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -571.315793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -571.439415 (E_RNA)
where:
Base-Base interactions energy: -397.352
where: short stacking energy: -164.216
Base-Backbone interact. energy: -0.015
local terms energy: -174.072390
where:
bonds (distance) C4'-P energy: -31.124
bonds (distance) P-C4' energy: -27.425
flat angles C4'-P-C4' energy: -36.342
flat angles P-C4'-P energy: -26.233
tors. eta vs tors. theta energy: -52.948
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: 1
=====================================
Write number: 159
Temperature: 0.950000
Total energy: -559.894930 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.894930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.189137 (E_RNA)
where:
Base-Base interactions energy: -399.818
where: short stacking energy: -159.921
Base-Backbone interact. energy: -0.002
local terms energy: -160.369914
where:
bonds (distance) C4'-P energy: -26.296
bonds (distance) P-C4' energy: -25.401
flat angles C4'-P-C4' energy: -32.542
flat angles P-C4'-P energy: -25.796
tors. eta vs tors. theta energy: -50.335
Dist. restrs. and SS energy: 0.294 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 159
Temperature: 1.000000
Total energy: -552.911631 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.911631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.136643 (E_RNA)
where:
Base-Base interactions energy: -381.201
where: short stacking energy: -153.245
Base-Backbone interact. energy: -0.002
local terms energy: -171.933446
where:
bonds (distance) C4'-P energy: -27.772
bonds (distance) P-C4' energy: -31.028
flat angles C4'-P-C4' energy: -34.424
flat angles P-C4'-P energy: -28.244
tors. eta vs tors. theta energy: -50.467
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: 5
=====================================
Write number: 159
Temperature: 1.050000
Total energy: -524.749304 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.749304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.974146 (E_RNA)
where:
Base-Base interactions energy: -384.065
where: short stacking energy: -146.409
Base-Backbone interact. energy: -0.221
local terms energy: -141.285145
where:
bonds (distance) C4'-P energy: -23.812
bonds (distance) P-C4' energy: -22.127
flat angles C4'-P-C4' energy: -33.032
flat angles P-C4'-P energy: -18.492
tors. eta vs tors. theta energy: -43.822
Dist. restrs. and SS energy: 0.225 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.597 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 159
Temperature: 1.100000
Total energy: -532.183382 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.183382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.480123 (E_RNA)
where:
Base-Base interactions energy: -383.320
where: short stacking energy: -153.163
Base-Backbone interact. energy: -0.001
local terms energy: -149.159068
where:
bonds (distance) C4'-P energy: -26.732
bonds (distance) P-C4' energy: -27.645
flat angles C4'-P-C4' energy: -24.435
flat angles P-C4'-P energy: -21.193
tors. eta vs tors. theta energy: -49.154
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: 4
=====================================
Write number: 159
Temperature: 1.150000
Total energy: -528.430228 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.430228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.818726 (E_RNA)
where:
Base-Base interactions energy: -373.923
where: short stacking energy: -146.629
Base-Backbone interact. energy: -0.370
local terms energy: -154.526117
where:
bonds (distance) C4'-P energy: -25.464
bonds (distance) P-C4' energy: -30.535
flat angles C4'-P-C4' energy: -30.679
flat angles P-C4'-P energy: -18.914
tors. eta vs tors. theta energy: -48.935
Dist. restrs. and SS energy: 0.388 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 159
Temperature: 1.200000
Total energy: -510.439289 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.439289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.794342 (E_RNA)
where:
Base-Base interactions energy: -376.259
where: short stacking energy: -150.657
Base-Backbone interact. energy: -0.081
local terms energy: -135.363056
where:
bonds (distance) C4'-P energy: -27.191
bonds (distance) P-C4' energy: -19.362
flat angles C4'-P-C4' energy: -30.223
flat angles P-C4'-P energy: -14.373
tors. eta vs tors. theta energy: -44.214
Dist. restrs. and SS energy: 0.355 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.909 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 159
Temperature: 1.250000
Total energy: -515.102989 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.102989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.451577 (E_RNA)
where:
Base-Base interactions energy: -376.925
where: short stacking energy: -143.648
Base-Backbone interact. energy: -0.009
local terms energy: -138.517444
where:
bonds (distance) C4'-P energy: -17.669
bonds (distance) P-C4' energy: -28.772
flat angles C4'-P-C4' energy: -26.590
flat angles P-C4'-P energy: -22.338
tors. eta vs tors. theta energy: -43.148
Dist. restrs. and SS energy: 0.349 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 159
Temperature: 1.300000
Total energy: -484.427522 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -484.427522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -485.260470 (E_RNA)
where:
Base-Base interactions energy: -355.095
where: short stacking energy: -131.657
Base-Backbone interact. energy: 1.787
local terms energy: -131.951913
where:
bonds (distance) C4'-P energy: -33.356
bonds (distance) P-C4' energy: -24.446
flat angles C4'-P-C4' energy: -26.884
flat angles P-C4'-P energy: -13.262
tors. eta vs tors. theta energy: -34.004
Dist. restrs. and SS energy: 0.833 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 159
Temperature: 1.350000
Total energy: -417.159104 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -417.159104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -418.981661 (E_RNA)
where:
Base-Base interactions energy: -306.768
where: short stacking energy: -106.398
Base-Backbone interact. energy: 0.029
local terms energy: -112.243433
where:
bonds (distance) C4'-P energy: -18.253
bonds (distance) P-C4' energy: -29.775
flat angles C4'-P-C4' energy: -22.011
flat angles P-C4'-P energy: -11.764
tors. eta vs tors. theta energy: -30.440
Dist. restrs. and SS energy: 1.823 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 160
Temperature: 0.900000
Total energy: -565.801279 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.801279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.881533 (E_RNA)
where:
Base-Base interactions energy: -397.841
where: short stacking energy: -159.707
Base-Backbone interact. energy: -0.004
local terms energy: -168.036854
where:
bonds (distance) C4'-P energy: -31.899
bonds (distance) P-C4' energy: -28.951
flat angles C4'-P-C4' energy: -30.957
flat angles P-C4'-P energy: -26.666
tors. eta vs tors. theta energy: -49.565
Dist. restrs. and SS energy: 0.080 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 160
Temperature: 0.950000
Total energy: -555.744287 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.744287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.069167 (E_RNA)
where:
Base-Base interactions energy: -394.628
where: short stacking energy: -155.561
Base-Backbone interact. energy: -0.004
local terms energy: -161.437639
where:
bonds (distance) C4'-P energy: -25.709
bonds (distance) P-C4' energy: -31.409
flat angles C4'-P-C4' energy: -33.311
flat angles P-C4'-P energy: -20.670
tors. eta vs tors. theta energy: -50.338
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: 8
=====================================
Write number: 160
Temperature: 1.000000
Total energy: -542.521140 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.521140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.961208 (E_RNA)
where:
Base-Base interactions energy: -384.147
where: short stacking energy: -146.636
Base-Backbone interact. energy: -0.001
local terms energy: -158.813181
where:
bonds (distance) C4'-P energy: -26.771
bonds (distance) P-C4' energy: -28.759
flat angles C4'-P-C4' energy: -33.145
flat angles P-C4'-P energy: -24.274
tors. eta vs tors. theta energy: -45.864
Dist. restrs. and SS energy: 0.440 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 160
Temperature: 1.050000
Total energy: -531.929171 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.929171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.403193 (E_RNA)
where:
Base-Base interactions energy: -379.651
where: short stacking energy: -146.938
Base-Backbone interact. energy: -0.006
local terms energy: -152.746976
where:
bonds (distance) C4'-P energy: -26.202
bonds (distance) P-C4' energy: -32.589
flat angles C4'-P-C4' energy: -30.769
flat angles P-C4'-P energy: -22.983
tors. eta vs tors. theta energy: -40.204
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: 10
=====================================
Write number: 160
Temperature: 1.100000
Total energy: -537.410738 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.410738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.493934 (E_RNA)
where:
Base-Base interactions energy: -381.377
where: short stacking energy: -148.867
Base-Backbone interact. energy: -0.003
local terms energy: -156.113751
where:
bonds (distance) C4'-P energy: -23.999
bonds (distance) P-C4' energy: -28.859
flat angles C4'-P-C4' energy: -34.404
flat angles P-C4'-P energy: -19.285
tors. eta vs tors. theta energy: -49.568
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: 6, replica: 4
=====================================
Write number: 160
Temperature: 1.150000
Total energy: -533.203670 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.203670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.513271 (E_RNA)
where:
Base-Base interactions energy: -381.004
where: short stacking energy: -150.208
Base-Backbone interact. energy: -0.001
local terms energy: -152.507793
where:
bonds (distance) C4'-P energy: -26.811
bonds (distance) P-C4' energy: -27.288
flat angles C4'-P-C4' energy: -30.662
flat angles P-C4'-P energy: -20.231
tors. eta vs tors. theta energy: -47.516
Dist. restrs. and SS energy: 0.310 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 160
Temperature: 1.200000
Total energy: -510.177791 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.177791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.023498 (E_RNA)
where:
Base-Base interactions energy: -371.937
where: short stacking energy: -142.156
Base-Backbone interact. energy: -0.100
local terms energy: -138.986759
where:
bonds (distance) C4'-P energy: -23.487
bonds (distance) P-C4' energy: -28.307
flat angles C4'-P-C4' energy: -28.122
flat angles P-C4'-P energy: -17.160
tors. eta vs tors. theta energy: -41.911
Dist. restrs. and SS energy: 0.846 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 160
Temperature: 1.250000
Total energy: -516.538301 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.538301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.853003 (E_RNA)
where:
Base-Base interactions energy: -365.229
where: short stacking energy: -144.953
Base-Backbone interact. energy: -0.279
local terms energy: -151.970215
where:
bonds (distance) C4'-P energy: -24.859
bonds (distance) P-C4' energy: -23.008
flat angles C4'-P-C4' energy: -32.701
flat angles P-C4'-P energy: -21.963
tors. eta vs tors. theta energy: -49.440
Dist. restrs. and SS energy: 0.315 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.625 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 160
Temperature: 1.300000
Total energy: -433.605135 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -433.605135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -435.032314 (E_RNA)
where:
Base-Base interactions energy: -332.414
where: short stacking energy: -124.861
Base-Backbone interact. energy: 1.015
local terms energy: -103.633166
where:
bonds (distance) C4'-P energy: -20.555
bonds (distance) P-C4' energy: -20.166
flat angles C4'-P-C4' energy: -23.095
flat angles P-C4'-P energy: -6.221
tors. eta vs tors. theta energy: -33.596
Dist. restrs. and SS energy: 1.427 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 160
Temperature: 1.350000
Total energy: -454.959758 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -454.959758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -455.949661 (E_RNA)
where:
Base-Base interactions energy: -330.894
where: short stacking energy: -125.386
Base-Backbone interact. energy: 3.910
local terms energy: -128.964893
where:
bonds (distance) C4'-P energy: -26.697
bonds (distance) P-C4' energy: -22.171
flat angles C4'-P-C4' energy: -25.703
flat angles P-C4'-P energy: -14.091
tors. eta vs tors. theta energy: -40.302
Dist. restrs. and SS energy: 0.990 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 161
Temperature: 0.900000
Total energy: -564.966584 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -564.966584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.265335 (E_RNA)
where:
Base-Base interactions energy: -401.370
where: short stacking energy: -159.159
Base-Backbone interact. energy: -0.004
local terms energy: -163.891559
where:
bonds (distance) C4'-P energy: -29.761
bonds (distance) P-C4' energy: -30.816
flat angles C4'-P-C4' energy: -30.475
flat angles P-C4'-P energy: -23.172
tors. eta vs tors. theta energy: -49.668
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: 2, replica: 8
=====================================
Write number: 161
Temperature: 0.950000
Total energy: -552.946656 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.946656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.235469 (E_RNA)
where:
Base-Base interactions energy: -393.415
where: short stacking energy: -159.496
Base-Backbone interact. energy: -0.003
local terms energy: -159.817165
where:
bonds (distance) C4'-P energy: -26.414
bonds (distance) P-C4' energy: -27.211
flat angles C4'-P-C4' energy: -36.626
flat angles P-C4'-P energy: -23.396
tors. eta vs tors. theta energy: -46.171
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: 1
=====================================
Write number: 161
Temperature: 1.000000
Total energy: -551.767704 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.767704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.112518 (E_RNA)
where:
Base-Base interactions energy: -391.050
where: short stacking energy: -157.223
Base-Backbone interact. energy: -0.007
local terms energy: -161.055010
where:
bonds (distance) C4'-P energy: -26.416
bonds (distance) P-C4' energy: -32.532
flat angles C4'-P-C4' energy: -28.497
flat angles P-C4'-P energy: -23.025
tors. eta vs tors. theta energy: -50.584
Dist. restrs. and SS energy: 0.345 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 161
Temperature: 1.050000
Total energy: -542.654060 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.654060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.725834 (E_RNA)
where:
Base-Base interactions energy: -397.431
where: short stacking energy: -152.253
Base-Backbone interact. energy: -0.005
local terms energy: -146.224343
where:
bonds (distance) C4'-P energy: -22.273
bonds (distance) P-C4' energy: -23.259
flat angles C4'-P-C4' energy: -29.879
flat angles P-C4'-P energy: -22.039
tors. eta vs tors. theta energy: -48.774
Dist. restrs. and SS energy: 0.072 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.935 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 161
Temperature: 1.100000
Total energy: -533.037396 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.037396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.192615 (E_RNA)
where:
Base-Base interactions energy: -387.285
where: short stacking energy: -148.817
Base-Backbone interact. energy: -0.159
local terms energy: -145.748168
where:
bonds (distance) C4'-P energy: -25.118
bonds (distance) P-C4' energy: -25.942
flat angles C4'-P-C4' energy: -27.922
flat angles P-C4'-P energy: -21.590
tors. eta vs tors. theta energy: -45.176
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: 2
=====================================
Write number: 161
Temperature: 1.150000
Total energy: -540.098654 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.098654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.618590 (E_RNA)
where:
Base-Base interactions energy: -384.069
where: short stacking energy: -149.196
Base-Backbone interact. energy: -0.001
local terms energy: -156.548671
where:
bonds (distance) C4'-P energy: -20.999
bonds (distance) P-C4' energy: -31.775
flat angles C4'-P-C4' energy: -30.423
flat angles P-C4'-P energy: -28.487
tors. eta vs tors. theta energy: -44.865
Dist. restrs. and SS energy: 0.520 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 161
Temperature: 1.200000
Total energy: -519.596113 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.596113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.801830 (E_RNA)
where:
Base-Base interactions energy: -376.387
where: short stacking energy: -150.111
Base-Backbone interact. energy: -0.259
local terms energy: -143.155696
where:
bonds (distance) C4'-P energy: -24.681
bonds (distance) P-C4' energy: -20.798
flat angles C4'-P-C4' energy: -28.367
flat angles P-C4'-P energy: -20.399
tors. eta vs tors. theta energy: -48.910
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: 9
=====================================
Write number: 161
Temperature: 1.250000
Total energy: -501.715270 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.715270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.012668 (E_RNA)
where:
Base-Base interactions energy: -361.503
where: short stacking energy: -133.566
Base-Backbone interact. energy: 2.360
local terms energy: -142.870117
where:
bonds (distance) C4'-P energy: -26.715
bonds (distance) P-C4' energy: -18.957
flat angles C4'-P-C4' energy: -31.755
flat angles P-C4'-P energy: -24.197
tors. eta vs tors. theta energy: -41.246
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: 3
=====================================
Write number: 161
Temperature: 1.300000
Total energy: -461.418514 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -461.418514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -464.649619 (E_RNA)
where:
Base-Base interactions energy: -328.167
where: short stacking energy: -122.015
Base-Backbone interact. energy: 1.253
local terms energy: -137.735586
where:
bonds (distance) C4'-P energy: -29.006
bonds (distance) P-C4' energy: -30.211
flat angles C4'-P-C4' energy: -27.708
flat angles P-C4'-P energy: -20.861
tors. eta vs tors. theta energy: -29.949
Dist. restrs. and SS energy: 3.231 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 161
Temperature: 1.350000
Total energy: -424.711104 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -424.711104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -426.149170 (E_RNA)
where:
Base-Base interactions energy: -312.859
where: short stacking energy: -118.606
Base-Backbone interact. energy: 4.444
local terms energy: -117.734189
where:
bonds (distance) C4'-P energy: -20.869
bonds (distance) P-C4' energy: -21.891
flat angles C4'-P-C4' energy: -23.485
flat angles P-C4'-P energy: -18.927
tors. eta vs tors. theta energy: -32.562
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: 1, replica: 8
=====================================
Write number: 162
Temperature: 0.900000
Total energy: -556.800679 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.800679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.036554 (E_RNA)
where:
Base-Base interactions energy: -398.123
where: short stacking energy: -158.056
Base-Backbone interact. energy: -0.149
local terms energy: -158.764500
where:
bonds (distance) C4'-P energy: -25.871
bonds (distance) P-C4' energy: -31.332
flat angles C4'-P-C4' energy: -30.609
flat angles P-C4'-P energy: -25.372
tors. eta vs tors. theta energy: -45.581
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: 6
=====================================
Write number: 162
Temperature: 0.950000
Total energy: -551.830626 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.830626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.138081 (E_RNA)
where:
Base-Base interactions energy: -395.024
where: short stacking energy: -156.024
Base-Backbone interact. energy: -0.005
local terms energy: -157.109521
where:
bonds (distance) C4'-P energy: -30.508
bonds (distance) P-C4' energy: -21.089
flat angles C4'-P-C4' energy: -31.826
flat angles P-C4'-P energy: -24.937
tors. eta vs tors. theta energy: -48.749
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: 10
=====================================
Write number: 162
Temperature: 1.000000
Total energy: -550.145217 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.145217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.533650 (E_RNA)
where:
Base-Base interactions energy: -394.537
where: short stacking energy: -154.393
Base-Backbone interact. energy: -0.165
local terms energy: -155.832185
where:
bonds (distance) C4'-P energy: -30.613
bonds (distance) P-C4' energy: -21.943
flat angles C4'-P-C4' energy: -29.389
flat angles P-C4'-P energy: -25.017
tors. eta vs tors. theta energy: -48.871
Dist. restrs. and SS energy: 0.388 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 162
Temperature: 1.050000
Total energy: -528.482130 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.482130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.164641 (E_RNA)
where:
Base-Base interactions energy: -369.333
where: short stacking energy: -150.043
Base-Backbone interact. energy: -0.006
local terms energy: -159.826397
where:
bonds (distance) C4'-P energy: -28.334
bonds (distance) P-C4' energy: -30.558
flat angles C4'-P-C4' energy: -29.122
flat angles P-C4'-P energy: -27.296
tors. eta vs tors. theta energy: -44.516
Dist. restrs. and SS energy: 0.683 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 162
Temperature: 1.100000
Total energy: -548.421526 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.421526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.769486 (E_RNA)
where:
Base-Base interactions energy: -387.040
where: short stacking energy: -156.928
Base-Backbone interact. energy: 1.413
local terms energy: -163.142904
where:
bonds (distance) C4'-P energy: -27.087
bonds (distance) P-C4' energy: -29.981
flat angles C4'-P-C4' energy: -34.769
flat angles P-C4'-P energy: -22.421
tors. eta vs tors. theta energy: -48.884
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: 5
=====================================
Write number: 162
Temperature: 1.150000
Total energy: -524.334975 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.334975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.644723 (E_RNA)
where:
Base-Base interactions energy: -374.614
where: short stacking energy: -152.432
Base-Backbone interact. energy: -0.137
local terms energy: -149.894110
where:
bonds (distance) C4'-P energy: -21.610
bonds (distance) P-C4' energy: -23.252
flat angles C4'-P-C4' energy: -35.132
flat angles P-C4'-P energy: -23.125
tors. eta vs tors. theta energy: -46.776
Dist. restrs. and SS energy: 0.310 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 162
Temperature: 1.200000
Total energy: -522.123205 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.123205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.921238 (E_RNA)
where:
Base-Base interactions energy: -377.228
where: short stacking energy: -151.840
Base-Backbone interact. energy: -0.589
local terms energy: -145.103918
where:
bonds (distance) C4'-P energy: -26.922
bonds (distance) P-C4' energy: -19.350
flat angles C4'-P-C4' energy: -31.113
flat angles P-C4'-P energy: -21.037
tors. eta vs tors. theta energy: -46.682
Dist. restrs. and SS energy: 0.798 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 162
Temperature: 1.250000
Total energy: -504.216919 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.216919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.647753 (E_RNA)
where:
Base-Base interactions energy: -357.760
where: short stacking energy: -142.560
Base-Backbone interact. energy: -0.014
local terms energy: -146.873847
where:
bonds (distance) C4'-P energy: -25.386
bonds (distance) P-C4' energy: -20.938
flat angles C4'-P-C4' energy: -31.304
flat angles P-C4'-P energy: -21.329
tors. eta vs tors. theta energy: -47.916
Dist. restrs. and SS energy: 0.431 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 162
Temperature: 1.300000
Total energy: -460.827176 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -460.827176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -461.111793 (E_RNA)
where:
Base-Base interactions energy: -334.184
where: short stacking energy: -120.864
Base-Backbone interact. energy: -1.909
local terms energy: -125.018585
where:
bonds (distance) C4'-P energy: -22.857
bonds (distance) P-C4' energy: -26.717
flat angles C4'-P-C4' energy: -20.899
flat angles P-C4'-P energy: -19.929
tors. eta vs tors. theta energy: -34.617
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: 10, replica: 3
=====================================
Write number: 162
Temperature: 1.350000
Total energy: -449.599305 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -449.599305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -450.045657 (E_RNA)
where:
Base-Base interactions energy: -328.156
where: short stacking energy: -122.856
Base-Backbone interact. energy: 1.277
local terms energy: -123.166794
where:
bonds (distance) C4'-P energy: -15.745
bonds (distance) P-C4' energy: -28.397
flat angles C4'-P-C4' energy: -27.434
flat angles P-C4'-P energy: -17.525
tors. eta vs tors. theta energy: -34.066
Dist. restrs. and SS energy: 0.446 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 163
Temperature: 0.900000
Total energy: -558.495722 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.495722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.721619 (E_RNA)
where:
Base-Base interactions energy: -399.568
where: short stacking energy: -158.168
Base-Backbone interact. energy: -0.001
local terms energy: -159.152721
where:
bonds (distance) C4'-P energy: -27.535
bonds (distance) P-C4' energy: -29.182
flat angles C4'-P-C4' energy: -30.672
flat angles P-C4'-P energy: -25.985
tors. eta vs tors. theta energy: -45.779
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: 10
=====================================
Write number: 163
Temperature: 0.950000
Total energy: -551.604862 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.604862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.663754 (E_RNA)
where:
Base-Base interactions energy: -395.058
where: short stacking energy: -150.720
Base-Backbone interact. energy: -0.286
local terms energy: -156.320200
where:
bonds (distance) C4'-P energy: -24.657
bonds (distance) P-C4' energy: -29.456
flat angles C4'-P-C4' energy: -34.001
flat angles P-C4'-P energy: -22.729
tors. eta vs tors. theta energy: -45.478
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: 6
=====================================
Write number: 163
Temperature: 1.000000
Total energy: -555.949810 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.949810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.242661 (E_RNA)
where:
Base-Base interactions energy: -398.289
where: short stacking energy: -160.188
Base-Backbone interact. energy: -0.576
local terms energy: -157.378237
where:
bonds (distance) C4'-P energy: -25.448
bonds (distance) P-C4' energy: -26.887
flat angles C4'-P-C4' energy: -33.190
flat angles P-C4'-P energy: -21.541
tors. eta vs tors. theta energy: -50.312
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: 2
=====================================
Write number: 163
Temperature: 1.050000
Total energy: -542.356076 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.356076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.537465 (E_RNA)
where:
Base-Base interactions energy: -384.447
where: short stacking energy: -155.698
Base-Backbone interact. energy: -0.003
local terms energy: -158.087007
where:
bonds (distance) C4'-P energy: -23.004
bonds (distance) P-C4' energy: -27.653
flat angles C4'-P-C4' energy: -33.367
flat angles P-C4'-P energy: -22.433
tors. eta vs tors. theta energy: -51.630
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: 5, replica: 1
=====================================
Write number: 163
Temperature: 1.100000
Total energy: -532.728296 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.728296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.146035 (E_RNA)
where:
Base-Base interactions energy: -382.198
where: short stacking energy: -152.712
Base-Backbone interact. energy: -0.002
local terms energy: -151.385858
where:
bonds (distance) C4'-P energy: -24.504
bonds (distance) P-C4' energy: -28.564
flat angles C4'-P-C4' energy: -29.034
flat angles P-C4'-P energy: -22.359
tors. eta vs tors. theta energy: -46.925
Dist. restrs. and SS energy: 0.418 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.440 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 163
Temperature: 1.150000
Total energy: -519.850327 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.850327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.458200 (E_RNA)
where:
Base-Base interactions energy: -375.062
where: short stacking energy: -144.904
Base-Backbone interact. energy: -0.002
local terms energy: -145.394214
where:
bonds (distance) C4'-P energy: -26.151
bonds (distance) P-C4' energy: -20.239
flat angles C4'-P-C4' energy: -32.097
flat angles P-C4'-P energy: -22.444
tors. eta vs tors. theta energy: -44.463
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: 9
=====================================
Write number: 163
Temperature: 1.200000
Total energy: -524.458709 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.458709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.597253 (E_RNA)
where:
Base-Base interactions energy: -377.622
where: short stacking energy: -154.987
Base-Backbone interact. energy: -0.000
local terms energy: -147.375246
where:
bonds (distance) C4'-P energy: -26.679
bonds (distance) P-C4' energy: -25.637
flat angles C4'-P-C4' energy: -29.344
flat angles P-C4'-P energy: -18.425
tors. eta vs tors. theta energy: -47.290
Dist. restrs. and SS energy: 0.139 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.401 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 163
Temperature: 1.250000
Total energy: -474.869902 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -474.869902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -476.908024 (E_RNA)
where:
Base-Base interactions energy: -340.963
where: short stacking energy: -127.255
Base-Backbone interact. energy: -1.511
local terms energy: -134.434307
where:
bonds (distance) C4'-P energy: -20.331
bonds (distance) P-C4' energy: -22.721
flat angles C4'-P-C4' energy: -32.927
flat angles P-C4'-P energy: -24.087
tors. eta vs tors. theta energy: -34.369
Dist. restrs. and SS energy: 2.038 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 163
Temperature: 1.300000
Total energy: -506.876844 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.876844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.198793 (E_RNA)
where:
Base-Base interactions energy: -369.640
where: short stacking energy: -143.791
Base-Backbone interact. energy: -0.067
local terms energy: -137.491965
where:
bonds (distance) C4'-P energy: -18.756
bonds (distance) P-C4' energy: -19.386
flat angles C4'-P-C4' energy: -29.279
flat angles P-C4'-P energy: -23.009
tors. eta vs tors. theta energy: -47.062
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: 10, replica: 3
=====================================
Write number: 163
Temperature: 1.350000
Total energy: -439.854704 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -439.854704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -440.478012 (E_RNA)
where:
Base-Base interactions energy: -335.297
where: short stacking energy: -121.169
Base-Backbone interact. energy: 9.629
local terms energy: -115.366718
where:
bonds (distance) C4'-P energy: -15.490
bonds (distance) P-C4' energy: -17.329
flat angles C4'-P-C4' energy: -27.639
flat angles P-C4'-P energy: -23.357
tors. eta vs tors. theta energy: -31.551
Dist. restrs. and SS energy: 0.623 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.557 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 164
Temperature: 0.900000
Total energy: -562.417830 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.417830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.720756 (E_RNA)
where:
Base-Base interactions energy: -401.495
where: short stacking energy: -159.424
Base-Backbone interact. energy: -0.163
local terms energy: -161.062488
where:
bonds (distance) C4'-P energy: -32.986
bonds (distance) P-C4' energy: -18.791
flat angles C4'-P-C4' energy: -34.613
flat angles P-C4'-P energy: -25.613
tors. eta vs tors. theta energy: -49.060
Dist. restrs. and SS energy: 0.303 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 164
Temperature: 0.950000
Total energy: -549.477727 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.477727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.656589 (E_RNA)
where:
Base-Base interactions energy: -393.929
where: short stacking energy: -155.463
Base-Backbone interact. energy: -0.014
local terms energy: -155.713186
where:
bonds (distance) C4'-P energy: -23.179
bonds (distance) P-C4' energy: -31.102
flat angles C4'-P-C4' energy: -29.591
flat angles P-C4'-P energy: -23.404
tors. eta vs tors. theta energy: -48.437
Dist. restrs. and SS energy: 0.179 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 164
Temperature: 1.000000
Total energy: -544.551355 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.551355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.029440 (E_RNA)
where:
Base-Base interactions energy: -391.165
where: short stacking energy: -156.085
Base-Backbone interact. energy: -0.001
local terms energy: -153.863933
where:
bonds (distance) C4'-P energy: -18.810
bonds (distance) P-C4' energy: -34.740
flat angles C4'-P-C4' energy: -28.921
flat angles P-C4'-P energy: -25.287
tors. eta vs tors. theta energy: -46.106
Dist. restrs. and SS energy: 0.478 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 164
Temperature: 1.050000
Total energy: -534.623692 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.623692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.934721 (E_RNA)
where:
Base-Base interactions energy: -389.326
where: short stacking energy: -155.489
Base-Backbone interact. energy: -0.116
local terms energy: -145.492832
where:
bonds (distance) C4'-P energy: -20.944
bonds (distance) P-C4' energy: -25.328
flat angles C4'-P-C4' energy: -28.284
flat angles P-C4'-P energy: -24.908
tors. eta vs tors. theta energy: -46.028
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: 5
=====================================
Write number: 164
Temperature: 1.100000
Total energy: -531.345823 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.345823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.680064 (E_RNA)
where:
Base-Base interactions energy: -386.905
where: short stacking energy: -149.170
Base-Backbone interact. energy: -0.002
local terms energy: -144.773482
where:
bonds (distance) C4'-P energy: -26.450
bonds (distance) P-C4' energy: -25.801
flat angles C4'-P-C4' energy: -26.359
flat angles P-C4'-P energy: -22.035
tors. eta vs tors. theta energy: -44.128
Dist. restrs. and SS energy: 0.334 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 164
Temperature: 1.150000
Total energy: -497.486573 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -497.486573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -497.803355 (E_RNA)
where:
Base-Base interactions energy: -358.195
where: short stacking energy: -133.347
Base-Backbone interact. energy: -0.023
local terms energy: -139.584764
where:
bonds (distance) C4'-P energy: -24.794
bonds (distance) P-C4' energy: -25.839
flat angles C4'-P-C4' energy: -29.847
flat angles P-C4'-P energy: -18.004
tors. eta vs tors. theta energy: -41.100
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: 7, replica: 9
=====================================
Write number: 164
Temperature: 1.200000
Total energy: -514.677364 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.677364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.239152 (E_RNA)
where:
Base-Base interactions energy: -362.894
where: short stacking energy: -146.229
Base-Backbone interact. energy: -0.001
local terms energy: -152.344271
where:
bonds (distance) C4'-P energy: -28.827
bonds (distance) P-C4' energy: -26.150
flat angles C4'-P-C4' energy: -28.177
flat angles P-C4'-P energy: -24.062
tors. eta vs tors. theta energy: -45.129
Dist. restrs. and SS energy: 0.562 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 164
Temperature: 1.250000
Total energy: -477.205026 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -477.205026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -478.243379 (E_RNA)
where:
Base-Base interactions energy: -339.007
where: short stacking energy: -124.927
Base-Backbone interact. energy: 0.013
local terms energy: -139.249733
where:
bonds (distance) C4'-P energy: -24.882
bonds (distance) P-C4' energy: -32.983
flat angles C4'-P-C4' energy: -27.627
flat angles P-C4'-P energy: -19.734
tors. eta vs tors. theta energy: -34.025
Dist. restrs. and SS energy: 1.038 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 164
Temperature: 1.300000
Total energy: -506.788540 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.788540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.054774 (E_RNA)
where:
Base-Base interactions energy: -378.038
where: short stacking energy: -144.120
Base-Backbone interact. energy: -0.145
local terms energy: -128.871196
where:
bonds (distance) C4'-P energy: -22.498
bonds (distance) P-C4' energy: -17.649
flat angles C4'-P-C4' energy: -27.609
flat angles P-C4'-P energy: -17.144
tors. eta vs tors. theta energy: -43.971
Dist. restrs. and SS energy: 0.266 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 164
Temperature: 1.350000
Total energy: -411.088605 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -411.088605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -418.086222 (E_RNA)
where:
Base-Base interactions energy: -303.511
where: short stacking energy: -114.962
Base-Backbone interact. energy: -1.452
local terms energy: -113.123175
where:
bonds (distance) C4'-P energy: -22.736
bonds (distance) P-C4' energy: -25.649
flat angles C4'-P-C4' energy: -24.525
flat angles P-C4'-P energy: -13.142
tors. eta vs tors. theta energy: -27.071
Dist. restrs. and SS energy: 6.998 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 165
Temperature: 0.900000
Total energy: -564.696458 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -564.696458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -564.984047 (E_RNA)
where:
Base-Base interactions energy: -397.844
where: short stacking energy: -156.915
Base-Backbone interact. energy: -0.124
local terms energy: -167.015674
where:
bonds (distance) C4'-P energy: -29.224
bonds (distance) P-C4' energy: -28.789
flat angles C4'-P-C4' energy: -36.097
flat angles P-C4'-P energy: -23.827
tors. eta vs tors. theta energy: -49.078
Dist. restrs. and SS energy: 0.288 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 165
Temperature: 0.950000
Total energy: -551.559683 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.559683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.967247 (E_RNA)
where:
Base-Base interactions energy: -395.052
where: short stacking energy: -152.628
Base-Backbone interact. energy: -0.111
local terms energy: -156.803888
where:
bonds (distance) C4'-P energy: -24.463
bonds (distance) P-C4' energy: -30.518
flat angles C4'-P-C4' energy: -32.418
flat angles P-C4'-P energy: -21.232
tors. eta vs tors. theta energy: -48.172
Dist. restrs. and SS energy: 0.408 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 165
Temperature: 1.000000
Total energy: -539.980421 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.980421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.132255 (E_RNA)
where:
Base-Base interactions energy: -386.767
where: short stacking energy: -157.191
Base-Backbone interact. energy: -0.069
local terms energy: -153.296609
where:
bonds (distance) C4'-P energy: -26.571
bonds (distance) P-C4' energy: -26.030
flat angles C4'-P-C4' energy: -32.426
flat angles P-C4'-P energy: -19.685
tors. eta vs tors. theta energy: -48.585
Dist. restrs. and SS energy: 0.152 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 165
Temperature: 1.050000
Total energy: -530.246329 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.246329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.284018 (E_RNA)
where:
Base-Base interactions energy: -384.027
where: short stacking energy: -150.414
Base-Backbone interact. energy: -0.599
local terms energy: -145.657423
where:
bonds (distance) C4'-P energy: -18.054
bonds (distance) P-C4' energy: -25.654
flat angles C4'-P-C4' energy: -33.682
flat angles P-C4'-P energy: -20.238
tors. eta vs tors. theta energy: -48.029
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: 5, replica: 5
=====================================
Write number: 165
Temperature: 1.100000
Total energy: -533.772816 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.772816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.287912 (E_RNA)
where:
Base-Base interactions energy: -377.681
where: short stacking energy: -148.101
Base-Backbone interact. energy: -0.589
local terms energy: -156.017499
where:
bonds (distance) C4'-P energy: -29.749
bonds (distance) P-C4' energy: -34.290
flat angles C4'-P-C4' energy: -30.123
flat angles P-C4'-P energy: -15.415
tors. eta vs tors. theta energy: -46.440
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: 9
=====================================
Write number: 165
Temperature: 1.150000
Total energy: -527.599471 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.599471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.793964 (E_RNA)
where:
Base-Base interactions energy: -379.995
where: short stacking energy: -146.346
Base-Backbone interact. energy: -0.001
local terms energy: -147.797658
where:
bonds (distance) C4'-P energy: -23.210
bonds (distance) P-C4' energy: -27.317
flat angles C4'-P-C4' energy: -29.178
flat angles P-C4'-P energy: -23.099
tors. eta vs tors. theta energy: -44.993
Dist. restrs. and SS energy: 0.194 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 165
Temperature: 1.200000
Total energy: -498.258481 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -498.258481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.006837 (E_RNA)
where:
Base-Base interactions energy: -360.682
where: short stacking energy: -144.434
Base-Backbone interact. energy: 1.024
local terms energy: -140.537796
where:
bonds (distance) C4'-P energy: -19.638
bonds (distance) P-C4' energy: -26.715
flat angles C4'-P-C4' energy: -29.282
flat angles P-C4'-P energy: -18.539
tors. eta vs tors. theta energy: -46.365
Dist. restrs. and SS energy: 0.748 (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: 4
=====================================
Write number: 165
Temperature: 1.250000
Total energy: -506.115164 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.115164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.484036 (E_RNA)
where:
Base-Base interactions energy: -361.850
where: short stacking energy: -135.018
Base-Backbone interact. energy: -0.000
local terms energy: -144.633958
where:
bonds (distance) C4'-P energy: -23.178
bonds (distance) P-C4' energy: -23.842
flat angles C4'-P-C4' energy: -30.544
flat angles P-C4'-P energy: -18.799
tors. eta vs tors. theta energy: -48.270
Dist. restrs. and SS energy: 0.369 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 165
Temperature: 1.300000
Total energy: -454.345523 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -454.345523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -456.621374 (E_RNA)
where:
Base-Base interactions energy: -330.637
where: short stacking energy: -126.472
Base-Backbone interact. energy: -0.610
local terms energy: -125.373853
where:
bonds (distance) C4'-P energy: -20.694
bonds (distance) P-C4' energy: -25.735
flat angles C4'-P-C4' energy: -30.710
flat angles P-C4'-P energy: -14.418
tors. eta vs tors. theta energy: -33.817
Dist. restrs. and SS energy: 2.276 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 165
Temperature: 1.350000
Total energy: -419.916107 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -419.916107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -425.597002 (E_RNA)
where:
Base-Base interactions energy: -301.136
where: short stacking energy: -109.681
Base-Backbone interact. energy: 0.573
local terms energy: -125.034376
where:
bonds (distance) C4'-P energy: -26.199
bonds (distance) P-C4' energy: -23.722
flat angles C4'-P-C4' energy: -28.323
flat angles P-C4'-P energy: -19.802
tors. eta vs tors. theta energy: -26.989
Dist. restrs. and SS energy: 5.681 (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: 166
Temperature: 0.900000
Total energy: -556.846116 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.846116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.063104 (E_RNA)
where:
Base-Base interactions energy: -396.760
where: short stacking energy: -155.962
Base-Backbone interact. energy: -0.002
local terms energy: -160.301154
where:
bonds (distance) C4'-P energy: -26.160
bonds (distance) P-C4' energy: -31.171
flat angles C4'-P-C4' energy: -31.082
flat angles P-C4'-P energy: -22.910
tors. eta vs tors. theta energy: -48.979
Dist. restrs. and SS energy: 0.217 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 166
Temperature: 0.950000
Total energy: -556.418229 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.418229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.625611 (E_RNA)
where:
Base-Base interactions energy: -398.417
where: short stacking energy: -154.118
Base-Backbone interact. energy: -0.032
local terms energy: -158.176724
where:
bonds (distance) C4'-P energy: -28.234
bonds (distance) P-C4' energy: -27.300
flat angles C4'-P-C4' energy: -32.449
flat angles P-C4'-P energy: -19.749
tors. eta vs tors. theta energy: -50.444
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: 10
=====================================
Write number: 166
Temperature: 1.000000
Total energy: -549.692548 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.692548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.915635 (E_RNA)
where:
Base-Base interactions energy: -385.248
where: short stacking energy: -152.857
Base-Backbone interact. energy: -0.194
local terms energy: -164.869626
where:
bonds (distance) C4'-P energy: -28.445
bonds (distance) P-C4' energy: -30.971
flat angles C4'-P-C4' energy: -32.366
flat angles P-C4'-P energy: -24.006
tors. eta vs tors. theta energy: -49.082
Dist. restrs. and SS energy: 0.223 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.396 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 166
Temperature: 1.050000
Total energy: -530.787079 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.787079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.438917 (E_RNA)
where:
Base-Base interactions energy: -368.974
where: short stacking energy: -143.097
Base-Backbone interact. energy: -0.000
local terms energy: -162.464336
where:
bonds (distance) C4'-P energy: -30.523
bonds (distance) P-C4' energy: -28.039
flat angles C4'-P-C4' energy: -30.302
flat angles P-C4'-P energy: -26.456
tors. eta vs tors. theta energy: -47.145
Dist. restrs. and SS energy: 0.652 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 166
Temperature: 1.100000
Total energy: -533.862730 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.862730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.513667 (E_RNA)
where:
Base-Base interactions energy: -382.726
where: short stacking energy: -151.349
Base-Backbone interact. energy: -0.036
local terms energy: -151.751212
where:
bonds (distance) C4'-P energy: -23.768
bonds (distance) P-C4' energy: -26.851
flat angles C4'-P-C4' energy: -32.696
flat angles P-C4'-P energy: -22.165
tors. eta vs tors. theta energy: -46.270
Dist. restrs. and SS energy: 0.651 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 166
Temperature: 1.150000
Total energy: -527.207013 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.207013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.317982 (E_RNA)
where:
Base-Base interactions energy: -381.365
where: short stacking energy: -147.708
Base-Backbone interact. energy: -0.528
local terms energy: -145.424974
where:
bonds (distance) C4'-P energy: -22.668
bonds (distance) P-C4' energy: -30.981
flat angles C4'-P-C4' energy: -29.175
flat angles P-C4'-P energy: -17.305
tors. eta vs tors. theta energy: -45.296
Dist. restrs. and SS energy: 0.111 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 166
Temperature: 1.200000
Total energy: -518.405275 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.405275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.584994 (E_RNA)
where:
Base-Base interactions energy: -375.194
where: short stacking energy: -142.166
Base-Backbone interact. energy: -0.214
local terms energy: -144.306201
where:
bonds (distance) C4'-P energy: -24.288
bonds (distance) P-C4' energy: -27.783
flat angles C4'-P-C4' energy: -27.597
flat angles P-C4'-P energy: -19.729
tors. eta vs tors. theta energy: -44.911
Dist. restrs. and SS energy: 0.180 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.130 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 166
Temperature: 1.250000
Total energy: -486.207814 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -486.207814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -487.140156 (E_RNA)
where:
Base-Base interactions energy: -344.871
where: short stacking energy: -130.950
Base-Backbone interact. energy: -0.005
local terms energy: -142.264291
where:
bonds (distance) C4'-P energy: -27.200
bonds (distance) P-C4' energy: -24.078
flat angles C4'-P-C4' energy: -29.072
flat angles P-C4'-P energy: -16.564
tors. eta vs tors. theta energy: -45.351
Dist. restrs. and SS energy: 0.932 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 166
Temperature: 1.300000
Total energy: -455.249604 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -455.249604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -457.164342 (E_RNA)
where:
Base-Base interactions energy: -336.345
where: short stacking energy: -123.162
Base-Backbone interact. energy: 0.354
local terms energy: -121.173037
where:
bonds (distance) C4'-P energy: -21.404
bonds (distance) P-C4' energy: -23.054
flat angles C4'-P-C4' energy: -30.542
flat angles P-C4'-P energy: -18.045
tors. eta vs tors. theta energy: -28.128
Dist. restrs. and SS energy: 1.915 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 166
Temperature: 1.350000
Total energy: -444.629139 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -444.629139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -446.652518 (E_RNA)
where:
Base-Base interactions energy: -332.677
where: short stacking energy: -123.681
Base-Backbone interact. energy: 4.168
local terms energy: -118.449666
where:
bonds (distance) C4'-P energy: -19.905
bonds (distance) P-C4' energy: -22.322
flat angles C4'-P-C4' energy: -25.539
flat angles P-C4'-P energy: -15.105
tors. eta vs tors. theta energy: -35.579
Dist. restrs. and SS energy: 2.023 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.305 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 167
Temperature: 0.900000
Total energy: -550.753855 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.753855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.923358 (E_RNA)
where:
Base-Base interactions energy: -395.040
where: short stacking energy: -155.801
Base-Backbone interact. energy: -0.054
local terms energy: -155.829334
where:
bonds (distance) C4'-P energy: -25.639
bonds (distance) P-C4' energy: -28.618
flat angles C4'-P-C4' energy: -32.981
flat angles P-C4'-P energy: -19.766
tors. eta vs tors. theta energy: -48.825
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: 10
=====================================
Write number: 167
Temperature: 0.950000
Total energy: -546.855814 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.855814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.185194 (E_RNA)
where:
Base-Base interactions energy: -391.720
where: short stacking energy: -157.231
Base-Backbone interact. energy: -0.073
local terms energy: -155.742178
where:
bonds (distance) C4'-P energy: -27.316
bonds (distance) P-C4' energy: -27.347
flat angles C4'-P-C4' energy: -28.638
flat angles P-C4'-P energy: -24.535
tors. eta vs tors. theta energy: -47.907
Dist. restrs. and SS energy: 0.329 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.349 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 167
Temperature: 1.000000
Total energy: -550.068091 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.068091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.347173 (E_RNA)
where:
Base-Base interactions energy: -386.504
where: short stacking energy: -154.257
Base-Backbone interact. energy: -0.001
local terms energy: -163.842350
where:
bonds (distance) C4'-P energy: -31.745
bonds (distance) P-C4' energy: -26.273
flat angles C4'-P-C4' energy: -34.384
flat angles P-C4'-P energy: -21.175
tors. eta vs tors. theta energy: -50.266
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: 5
=====================================
Write number: 167
Temperature: 1.050000
Total energy: -536.792729 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.792729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.982971 (E_RNA)
where:
Base-Base interactions energy: -390.506
where: short stacking energy: -152.962
Base-Backbone interact. energy: -0.005
local terms energy: -146.472649
where:
bonds (distance) C4'-P energy: -26.185
bonds (distance) P-C4' energy: -23.224
flat angles C4'-P-C4' energy: -28.867
flat angles P-C4'-P energy: -24.061
tors. eta vs tors. theta energy: -44.136
Dist. restrs. and SS energy: 0.190 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 167
Temperature: 1.100000
Total energy: -532.928116 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.928116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.978383 (E_RNA)
where:
Base-Base interactions energy: -385.742
where: short stacking energy: -155.676
Base-Backbone interact. energy: -0.018
local terms energy: -147.218232
where:
bonds (distance) C4'-P energy: -21.627
bonds (distance) P-C4' energy: -30.010
flat angles C4'-P-C4' energy: -27.416
flat angles P-C4'-P energy: -20.031
tors. eta vs tors. theta energy: -48.134
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: 6, replica: 9
=====================================
Write number: 167
Temperature: 1.150000
Total energy: -528.586558 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.586558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.172760 (E_RNA)
where:
Base-Base interactions energy: -374.078
where: short stacking energy: -143.293
Base-Backbone interact. energy: -0.008
local terms energy: -155.087140
where:
bonds (distance) C4'-P energy: -25.405
bonds (distance) P-C4' energy: -29.869
flat angles C4'-P-C4' energy: -30.575
flat angles P-C4'-P energy: -24.109
tors. eta vs tors. theta energy: -45.130
Dist. restrs. and SS energy: 0.586 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 167
Temperature: 1.200000
Total energy: -508.457343 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.457343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.384059 (E_RNA)
where:
Base-Base interactions energy: -368.677
where: short stacking energy: -148.771
Base-Backbone interact. energy: 0.831
local terms energy: -141.538923
where:
bonds (distance) C4'-P energy: -22.046
bonds (distance) P-C4' energy: -26.443
flat angles C4'-P-C4' energy: -27.467
flat angles P-C4'-P energy: -22.549
tors. eta vs tors. theta energy: -43.034
Dist. restrs. and SS energy: 0.927 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 167
Temperature: 1.250000
Total energy: -495.250530 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -495.250530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -496.238948 (E_RNA)
where:
Base-Base interactions energy: -360.016
where: short stacking energy: -141.642
Base-Backbone interact. energy: -0.097
local terms energy: -136.274124
where:
bonds (distance) C4'-P energy: -24.964
bonds (distance) P-C4' energy: -26.277
flat angles C4'-P-C4' energy: -25.637
flat angles P-C4'-P energy: -18.549
tors. eta vs tors. theta energy: -40.847
Dist. restrs. and SS energy: 0.988 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.148 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 167
Temperature: 1.300000
Total energy: -462.308801 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -462.308801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -463.395327 (E_RNA)
where:
Base-Base interactions energy: -351.620
where: short stacking energy: -124.444
Base-Backbone interact. energy: 1.359
local terms energy: -113.134267
where:
bonds (distance) C4'-P energy: -16.827
bonds (distance) P-C4' energy: -23.166
flat angles C4'-P-C4' energy: -23.324
flat angles P-C4'-P energy: -17.237
tors. eta vs tors. theta energy: -32.580
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: 3
=====================================
Write number: 167
Temperature: 1.350000
Total energy: -437.135276 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -437.135276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -437.872681 (E_RNA)
where:
Base-Base interactions energy: -309.856
where: short stacking energy: -110.414
Base-Backbone interact. energy: -0.501
local terms energy: -127.515865
where:
bonds (distance) C4'-P energy: -24.816
bonds (distance) P-C4' energy: -28.999
flat angles C4'-P-C4' energy: -23.659
flat angles P-C4'-P energy: -20.122
tors. eta vs tors. theta energy: -29.920
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: 10
=====================================
Write number: 168
Temperature: 0.900000
Total energy: -550.580680 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.580680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.090092 (E_RNA)
where:
Base-Base interactions energy: -393.881
where: short stacking energy: -154.426
Base-Backbone interact. energy: -0.005
local terms energy: -157.302192
where:
bonds (distance) C4'-P energy: -28.824
bonds (distance) P-C4' energy: -32.492
flat angles C4'-P-C4' energy: -28.828
flat angles P-C4'-P energy: -21.055
tors. eta vs tors. theta energy: -46.103
Dist. restrs. and SS energy: 0.509 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.098 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 168
Temperature: 0.950000
Total energy: -548.743544 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.743544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.136126 (E_RNA)
where:
Base-Base interactions energy: -391.838
where: short stacking energy: -150.228
Base-Backbone interact. energy: -0.538
local terms energy: -156.760287
where:
bonds (distance) C4'-P energy: -24.935
bonds (distance) P-C4' energy: -31.689
flat angles C4'-P-C4' energy: -31.923
flat angles P-C4'-P energy: -21.579
tors. eta vs tors. theta energy: -46.634
Dist. restrs. and SS energy: 0.393 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 168
Temperature: 1.000000
Total energy: -549.410841 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.410841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.478070 (E_RNA)
where:
Base-Base interactions energy: -390.726
where: short stacking energy: -158.276
Base-Backbone interact. energy: -0.041
local terms energy: -158.710622
where:
bonds (distance) C4'-P energy: -31.125
bonds (distance) P-C4' energy: -25.691
flat angles C4'-P-C4' energy: -30.350
flat angles P-C4'-P energy: -22.366
tors. eta vs tors. theta energy: -49.179
Dist. restrs. and SS energy: 0.067 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 168
Temperature: 1.050000
Total energy: -537.600456 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.600456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.719208 (E_RNA)
where:
Base-Base interactions energy: -379.123
where: short stacking energy: -147.814
Base-Backbone interact. energy: -0.003
local terms energy: -158.593764
where:
bonds (distance) C4'-P energy: -26.655
bonds (distance) P-C4' energy: -26.446
flat angles C4'-P-C4' energy: -33.120
flat angles P-C4'-P energy: -26.001
tors. eta vs tors. theta energy: -46.371
Dist. restrs. and SS energy: 0.119 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 168
Temperature: 1.100000
Total energy: -527.107507 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.107507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.492853 (E_RNA)
where:
Base-Base interactions energy: -375.103
where: short stacking energy: -150.794
Base-Backbone interact. energy: -0.289
local terms energy: -152.100813
where:
bonds (distance) C4'-P energy: -26.992
bonds (distance) P-C4' energy: -28.198
flat angles C4'-P-C4' energy: -28.435
flat angles P-C4'-P energy: -20.145
tors. eta vs tors. theta energy: -48.331
Dist. restrs. and SS energy: 0.385 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 168
Temperature: 1.150000
Total energy: -523.407570 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.407570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.001951 (E_RNA)
where:
Base-Base interactions energy: -374.362
where: short stacking energy: -143.629
Base-Backbone interact. energy: -0.217
local terms energy: -149.423071
where:
bonds (distance) C4'-P energy: -27.153
bonds (distance) P-C4' energy: -16.597
flat angles C4'-P-C4' energy: -31.733
flat angles P-C4'-P energy: -24.914
tors. eta vs tors. theta energy: -49.026
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: 1
=====================================
Write number: 168
Temperature: 1.200000
Total energy: -517.578014 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.578014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.528613 (E_RNA)
where:
Base-Base interactions energy: -373.036
where: short stacking energy: -150.311
Base-Backbone interact. energy: -0.417
local terms energy: -145.075828
where:
bonds (distance) C4'-P energy: -19.306
bonds (distance) P-C4' energy: -29.805
flat angles C4'-P-C4' energy: -30.481
flat angles P-C4'-P energy: -17.954
tors. eta vs tors. theta energy: -47.531
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: 8, replica: 4
=====================================
Write number: 168
Temperature: 1.250000
Total energy: -513.599734 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.599734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.930719 (E_RNA)
where:
Base-Base interactions energy: -369.832
where: short stacking energy: -144.312
Base-Backbone interact. energy: -0.001
local terms energy: -144.097433
where:
bonds (distance) C4'-P energy: -30.590
bonds (distance) P-C4' energy: -23.074
flat angles C4'-P-C4' energy: -27.794
flat angles P-C4'-P energy: -20.502
tors. eta vs tors. theta energy: -42.138
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: 9, replica: 3
=====================================
Write number: 168
Temperature: 1.300000
Total energy: -457.030346 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -457.030346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -460.429153 (E_RNA)
where:
Base-Base interactions energy: -335.445
where: short stacking energy: -125.372
Base-Backbone interact. energy: 1.808
local terms energy: -126.792316
where:
bonds (distance) C4'-P energy: -24.559
bonds (distance) P-C4' energy: -24.015
flat angles C4'-P-C4' energy: -27.159
flat angles P-C4'-P energy: -18.322
tors. eta vs tors. theta energy: -32.737
Dist. restrs. and SS energy: 3.399 (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: 7
=====================================
Write number: 168
Temperature: 1.350000
Total energy: -458.522523 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -458.522523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -458.840432 (E_RNA)
where:
Base-Base interactions energy: -350.487
where: short stacking energy: -126.063
Base-Backbone interact. energy: -1.317
local terms energy: -107.036383
where:
bonds (distance) C4'-P energy: -18.242
bonds (distance) P-C4' energy: -24.263
flat angles C4'-P-C4' energy: -21.645
flat angles P-C4'-P energy: -10.933
tors. eta vs tors. theta energy: -31.953
Dist. restrs. and SS energy: 0.318 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 169
Temperature: 0.900000
Total energy: -564.831416 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -564.831416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -564.872137 (E_RNA)
where:
Base-Base interactions energy: -400.378
where: short stacking energy: -161.604
Base-Backbone interact. energy: -0.007
local terms energy: -164.564191
where:
bonds (distance) C4'-P energy: -24.027
bonds (distance) P-C4' energy: -30.708
flat angles C4'-P-C4' energy: -34.836
flat angles P-C4'-P energy: -25.589
tors. eta vs tors. theta energy: -49.403
Dist. restrs. and SS energy: 0.041 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.077 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 169
Temperature: 0.950000
Total energy: -568.654694 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -568.654694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -568.974652 (E_RNA)
where:
Base-Base interactions energy: -399.263
where: short stacking energy: -157.259
Base-Backbone interact. energy: -0.004
local terms energy: -169.707869
where:
bonds (distance) C4'-P energy: -27.523
bonds (distance) P-C4' energy: -30.368
flat angles C4'-P-C4' energy: -33.932
flat angles P-C4'-P energy: -26.908
tors. eta vs tors. theta energy: -50.976
Dist. restrs. and SS energy: 0.320 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 169
Temperature: 1.000000
Total energy: -540.028122 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.028122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.211677 (E_RNA)
where:
Base-Base interactions energy: -391.515
where: short stacking energy: -154.798
Base-Backbone interact. energy: -0.270
local terms energy: -148.426668
where:
bonds (distance) C4'-P energy: -23.325
bonds (distance) P-C4' energy: -25.285
flat angles C4'-P-C4' energy: -32.156
flat angles P-C4'-P energy: -19.906
tors. eta vs tors. theta energy: -47.754
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: 9
=====================================
Write number: 169
Temperature: 1.050000
Total energy: -532.353634 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.353634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.718686 (E_RNA)
where:
Base-Base interactions energy: -377.081
where: short stacking energy: -149.223
Base-Backbone interact. energy: 0.625
local terms energy: -156.263088
where:
bonds (distance) C4'-P energy: -25.970
bonds (distance) P-C4' energy: -23.732
flat angles C4'-P-C4' energy: -33.620
flat angles P-C4'-P energy: -23.098
tors. eta vs tors. theta energy: -49.844
Dist. restrs. and SS energy: 0.365 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 169
Temperature: 1.100000
Total energy: -526.934393 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.934393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.324927 (E_RNA)
where:
Base-Base interactions energy: -381.936
where: short stacking energy: -148.942
Base-Backbone interact. energy: -0.436
local terms energy: -144.952904
where:
bonds (distance) C4'-P energy: -23.864
bonds (distance) P-C4' energy: -23.886
flat angles C4'-P-C4' energy: -25.688
flat angles P-C4'-P energy: -23.093
tors. eta vs tors. theta energy: -48.422
Dist. restrs. and SS energy: 0.391 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 169
Temperature: 1.150000
Total energy: -520.959776 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.959776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.142081 (E_RNA)
where:
Base-Base interactions energy: -376.692
where: short stacking energy: -150.908
Base-Backbone interact. energy: -0.003
local terms energy: -144.446274
where:
bonds (distance) C4'-P energy: -25.229
bonds (distance) P-C4' energy: -24.908
flat angles C4'-P-C4' energy: -26.238
flat angles P-C4'-P energy: -23.984
tors. eta vs tors. theta energy: -44.087
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: 6
=====================================
Write number: 169
Temperature: 1.200000
Total energy: -501.122132 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.122132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.391592 (E_RNA)
where:
Base-Base interactions energy: -373.636
where: short stacking energy: -138.224
Base-Backbone interact. energy: -0.002
local terms energy: -127.752962
where:
bonds (distance) C4'-P energy: -15.527
bonds (distance) P-C4' energy: -18.667
flat angles C4'-P-C4' energy: -28.117
flat angles P-C4'-P energy: -21.654
tors. eta vs tors. theta energy: -43.788
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: 169
Temperature: 1.250000
Total energy: -493.892769 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -493.892769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -494.472204 (E_RNA)
where:
Base-Base interactions energy: -367.503
where: short stacking energy: -144.949
Base-Backbone interact. energy: -0.125
local terms energy: -126.843896
where:
bonds (distance) C4'-P energy: -24.397
bonds (distance) P-C4' energy: -18.022
flat angles C4'-P-C4' energy: -28.217
flat angles P-C4'-P energy: -13.232
tors. eta vs tors. theta energy: -42.975
Dist. restrs. and SS energy: 0.579 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 169
Temperature: 1.300000
Total energy: -456.694955 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -456.694955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -457.637383 (E_RNA)
where:
Base-Base interactions energy: -340.726
where: short stacking energy: -122.874
Base-Backbone interact. energy: 1.068
local terms energy: -117.979428
where:
bonds (distance) C4'-P energy: -20.678
bonds (distance) P-C4' energy: -14.057
flat angles C4'-P-C4' energy: -27.490
flat angles P-C4'-P energy: -24.049
tors. eta vs tors. theta energy: -31.706
Dist. restrs. and SS energy: 0.942 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 169
Temperature: 1.350000
Total energy: -473.693447 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -473.693447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -476.935786 (E_RNA)
where:
Base-Base interactions energy: -344.106
where: short stacking energy: -133.945
Base-Backbone interact. energy: 2.971
local terms energy: -135.801355
where:
bonds (distance) C4'-P energy: -28.020
bonds (distance) P-C4' energy: -23.971
flat angles C4'-P-C4' energy: -27.749
flat angles P-C4'-P energy: -17.406
tors. eta vs tors. theta energy: -38.655
Dist. restrs. and SS energy: 3.242 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 170
Temperature: 0.900000
Total energy: -567.854658 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -567.854658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -567.956596 (E_RNA)
where:
Base-Base interactions energy: -405.935
where: short stacking energy: -162.837
Base-Backbone interact. energy: -0.368
local terms energy: -161.654097
where:
bonds (distance) C4'-P energy: -30.784
bonds (distance) P-C4' energy: -29.767
flat angles C4'-P-C4' energy: -31.968
flat angles P-C4'-P energy: -20.581
tors. eta vs tors. theta energy: -48.554
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: 10
=====================================
Write number: 170
Temperature: 0.950000
Total energy: -554.735010 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.735010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.904220 (E_RNA)
where:
Base-Base interactions energy: -401.829
where: short stacking energy: -160.148
Base-Backbone interact. energy: -0.002
local terms energy: -153.073680
where:
bonds (distance) C4'-P energy: -19.968
bonds (distance) P-C4' energy: -24.378
flat angles C4'-P-C4' energy: -34.347
flat angles P-C4'-P energy: -26.366
tors. eta vs tors. theta energy: -48.015
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: 2
=====================================
Write number: 170
Temperature: 1.000000
Total energy: -554.281864 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.281864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.558422 (E_RNA)
where:
Base-Base interactions energy: -394.732
where: short stacking energy: -156.043
Base-Backbone interact. energy: -0.006
local terms energy: -159.820087
where:
bonds (distance) C4'-P energy: -25.113
bonds (distance) P-C4' energy: -29.034
flat angles C4'-P-C4' energy: -33.909
flat angles P-C4'-P energy: -22.956
tors. eta vs tors. theta energy: -48.808
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: 9
=====================================
Write number: 170
Temperature: 1.050000
Total energy: -544.074424 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.074424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.509863 (E_RNA)
where:
Base-Base interactions energy: -391.970
where: short stacking energy: -151.695
Base-Backbone interact. energy: -0.001
local terms energy: -152.538891
where:
bonds (distance) C4'-P energy: -27.223
bonds (distance) P-C4' energy: -28.050
flat angles C4'-P-C4' energy: -30.254
flat angles P-C4'-P energy: -22.211
tors. eta vs tors. theta energy: -44.801
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: 5, replica: 8
=====================================
Write number: 170
Temperature: 1.100000
Total energy: -532.608894 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.608894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.967947 (E_RNA)
where:
Base-Base interactions energy: -386.410
where: short stacking energy: -149.923
Base-Backbone interact. energy: -0.003
local terms energy: -146.554725
where:
bonds (distance) C4'-P energy: -26.334
bonds (distance) P-C4' energy: -19.855
flat angles C4'-P-C4' energy: -31.085
flat angles P-C4'-P energy: -24.514
tors. eta vs tors. theta energy: -44.767
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: 1
=====================================
Write number: 170
Temperature: 1.150000
Total energy: -508.277791 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.277791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.923378 (E_RNA)
where:
Base-Base interactions energy: -371.112
where: short stacking energy: -145.677
Base-Backbone interact. energy: -0.005
local terms energy: -140.092452
where:
bonds (distance) C4'-P energy: -25.296
bonds (distance) P-C4' energy: -22.772
flat angles C4'-P-C4' energy: -28.558
flat angles P-C4'-P energy: -22.088
tors. eta vs tors. theta energy: -41.378
Dist. restrs. and SS energy: 0.646 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.286 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 170
Temperature: 1.200000
Total energy: -498.210860 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -498.210860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -498.674128 (E_RNA)
where:
Base-Base interactions energy: -372.504
where: short stacking energy: -144.775
Base-Backbone interact. energy: -0.769
local terms energy: -125.401610
where:
bonds (distance) C4'-P energy: -14.163
bonds (distance) P-C4' energy: -17.933
flat angles C4'-P-C4' energy: -26.570
flat angles P-C4'-P energy: -24.130
tors. eta vs tors. theta energy: -42.605
Dist. restrs. and SS energy: 0.463 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 170
Temperature: 1.250000
Total energy: -492.520202 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -492.520202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -493.159671 (E_RNA)
where:
Base-Base interactions energy: -352.794
where: short stacking energy: -137.944
Base-Backbone interact. energy: -0.009
local terms energy: -140.356982
where:
bonds (distance) C4'-P energy: -20.362
bonds (distance) P-C4' energy: -24.748
flat angles C4'-P-C4' energy: -28.493
flat angles P-C4'-P energy: -23.144
tors. eta vs tors. theta energy: -43.610
Dist. restrs. and SS energy: 0.639 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 170
Temperature: 1.300000
Total energy: -472.797827 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -472.797827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -473.621870 (E_RNA)
where:
Base-Base interactions energy: -346.696
where: short stacking energy: -129.778
Base-Backbone interact. energy: 0.984
local terms energy: -127.910675
where:
bonds (distance) C4'-P energy: -20.890
bonds (distance) P-C4' energy: -21.702
flat angles C4'-P-C4' energy: -31.702
flat angles P-C4'-P energy: -15.331
tors. eta vs tors. theta energy: -38.286
Dist. restrs. and SS energy: 0.824 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 170
Temperature: 1.350000
Total energy: -437.242288 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -437.242288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -437.794277 (E_RNA)
where:
Base-Base interactions energy: -327.693
where: short stacking energy: -111.027
Base-Backbone interact. energy: 1.187
local terms energy: -112.122318
where:
bonds (distance) C4'-P energy: -23.051
bonds (distance) P-C4' energy: -20.555
flat angles C4'-P-C4' energy: -25.216
flat angles P-C4'-P energy: -14.973
tors. eta vs tors. theta energy: -28.327
Dist. restrs. and SS energy: 0.552 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.834 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 171
Temperature: 0.900000
Total energy: -565.147374 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.147374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.569085 (E_RNA)
where:
Base-Base interactions energy: -399.986
where: short stacking energy: -162.269
Base-Backbone interact. energy: -0.001
local terms energy: -165.581694
where:
bonds (distance) C4'-P energy: -30.379
bonds (distance) P-C4' energy: -26.949
flat angles C4'-P-C4' energy: -34.443
flat angles P-C4'-P energy: -25.428
tors. eta vs tors. theta energy: -48.382
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: 2, replica: 10
=====================================
Write number: 171
Temperature: 0.950000
Total energy: -554.734092 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.734092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.826928 (E_RNA)
where:
Base-Base interactions energy: -396.241
where: short stacking energy: -153.012
Base-Backbone interact. energy: -0.240
local terms energy: -159.319353
where:
bonds (distance) C4'-P energy: -26.764
bonds (distance) P-C4' energy: -27.143
flat angles C4'-P-C4' energy: -34.044
flat angles P-C4'-P energy: -25.683
tors. eta vs tors. theta energy: -45.686
Dist. restrs. and SS energy: 0.093 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.973 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 171
Temperature: 1.000000
Total energy: -548.809071 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.809071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.159080 (E_RNA)
where:
Base-Base interactions energy: -390.011
where: short stacking energy: -152.870
Base-Backbone interact. energy: -0.002
local terms energy: -159.146364
where:
bonds (distance) C4'-P energy: -26.478
bonds (distance) P-C4' energy: -29.765
flat angles C4'-P-C4' energy: -32.221
flat angles P-C4'-P energy: -22.752
tors. eta vs tors. theta energy: -47.930
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: 171
Temperature: 1.050000
Total energy: -549.349519 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.349519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.567573 (E_RNA)
where:
Base-Base interactions energy: -385.609
where: short stacking energy: -153.373
Base-Backbone interact. energy: -0.002
local terms energy: -163.955950
where:
bonds (distance) C4'-P energy: -26.335
bonds (distance) P-C4' energy: -31.666
flat angles C4'-P-C4' energy: -33.889
flat angles P-C4'-P energy: -25.052
tors. eta vs tors. theta energy: -47.014
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: 5, replica: 9
=====================================
Write number: 171
Temperature: 1.100000
Total energy: -535.602146 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.602146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.376144 (E_RNA)
where:
Base-Base interactions energy: -389.309
where: short stacking energy: -155.645
Base-Backbone interact. energy: -0.001
local terms energy: -147.065446
where:
bonds (distance) C4'-P energy: -28.648
bonds (distance) P-C4' energy: -21.910
flat angles C4'-P-C4' energy: -28.635
flat angles P-C4'-P energy: -19.631
tors. eta vs tors. theta energy: -48.242
Dist. restrs. and SS energy: 0.774 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 171
Temperature: 1.150000
Total energy: -510.273020 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.273020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.441250 (E_RNA)
where:
Base-Base interactions energy: -363.524
where: short stacking energy: -141.053
Base-Backbone interact. energy: -0.094
local terms energy: -146.822999
where:
bonds (distance) C4'-P energy: -23.740
bonds (distance) P-C4' energy: -26.703
flat angles C4'-P-C4' energy: -29.116
flat angles P-C4'-P energy: -25.567
tors. eta vs tors. theta energy: -41.698
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: 4
=====================================
Write number: 171
Temperature: 1.200000
Total energy: -495.456398 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -495.456398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -495.987175 (E_RNA)
where:
Base-Base interactions energy: -362.980
where: short stacking energy: -145.228
Base-Backbone interact. energy: -0.035
local terms energy: -132.972138
where:
bonds (distance) C4'-P energy: -24.658
bonds (distance) P-C4' energy: -20.904
flat angles C4'-P-C4' energy: -23.808
flat angles P-C4'-P energy: -18.937
tors. eta vs tors. theta energy: -44.665
Dist. restrs. and SS energy: 0.531 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 171
Temperature: 1.250000
Total energy: -477.738214 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -477.738214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -478.887189 (E_RNA)
where:
Base-Base interactions energy: -347.312
where: short stacking energy: -124.988
Base-Backbone interact. energy: 0.306
local terms energy: -131.881444
where:
bonds (distance) C4'-P energy: -16.434
bonds (distance) P-C4' energy: -26.994
flat angles C4'-P-C4' energy: -25.525
flat angles P-C4'-P energy: -23.731
tors. eta vs tors. theta energy: -39.197
Dist. restrs. and SS energy: 1.149 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 171
Temperature: 1.300000
Total energy: -484.979797 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -484.979797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -485.740646 (E_RNA)
where:
Base-Base interactions energy: -358.651
where: short stacking energy: -133.147
Base-Backbone interact. energy: -0.159
local terms energy: -126.930393
where:
bonds (distance) C4'-P energy: -16.000
bonds (distance) P-C4' energy: -23.006
flat angles C4'-P-C4' energy: -30.859
flat angles P-C4'-P energy: -16.850
tors. eta vs tors. theta energy: -40.215
Dist. restrs. and SS energy: 0.761 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 171
Temperature: 1.350000
Total energy: -423.985127 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -423.985127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -425.328242 (E_RNA)
where:
Base-Base interactions energy: -321.335
where: short stacking energy: -121.212
Base-Backbone interact. energy: -1.154
local terms energy: -108.971446
where:
bonds (distance) C4'-P energy: -19.634
bonds (distance) P-C4' energy: -17.720
flat angles C4'-P-C4' energy: -22.020
flat angles P-C4'-P energy: -13.834
tors. eta vs tors. theta energy: -35.763
Dist. restrs. and SS energy: 1.343 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 6.132 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 172
Temperature: 0.900000
Total energy: -561.409308 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.409308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.656405 (E_RNA)
where:
Base-Base interactions energy: -398.875
where: short stacking energy: -158.813
Base-Backbone interact. energy: -0.004
local terms energy: -162.778121
where:
bonds (distance) C4'-P energy: -24.147
bonds (distance) P-C4' energy: -28.521
flat angles C4'-P-C4' energy: -32.185
flat angles P-C4'-P energy: -26.504
tors. eta vs tors. theta energy: -51.421
Dist. restrs. and SS energy: 0.247 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 172
Temperature: 0.950000
Total energy: -561.709026 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.709026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.875113 (E_RNA)
where:
Base-Base interactions energy: -402.923
where: short stacking energy: -163.381
Base-Backbone interact. energy: -0.001
local terms energy: -159.164694
where:
bonds (distance) C4'-P energy: -25.785
bonds (distance) P-C4' energy: -29.819
flat angles C4'-P-C4' energy: -31.396
flat angles P-C4'-P energy: -23.498
tors. eta vs tors. theta energy: -48.666
Dist. restrs. and SS energy: 0.166 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.213 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 172
Temperature: 1.000000
Total energy: -549.853158 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.853158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.059231 (E_RNA)
where:
Base-Base interactions energy: -387.557
where: short stacking energy: -152.113
Base-Backbone interact. energy: -0.001
local terms energy: -162.501930
where:
bonds (distance) C4'-P energy: -31.343
bonds (distance) P-C4' energy: -30.156
flat angles C4'-P-C4' energy: -31.059
flat angles P-C4'-P energy: -22.943
tors. eta vs tors. theta energy: -47.001
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: 172
Temperature: 1.050000
Total energy: -550.361026 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.361026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.452661 (E_RNA)
where:
Base-Base interactions energy: -390.398
where: short stacking energy: -154.699
Base-Backbone interact. energy: -0.002
local terms energy: -160.052594
where:
bonds (distance) C4'-P energy: -22.562
bonds (distance) P-C4' energy: -30.142
flat angles C4'-P-C4' energy: -32.031
flat angles P-C4'-P energy: -26.418
tors. eta vs tors. theta energy: -48.900
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: 1
=====================================
Write number: 172
Temperature: 1.100000
Total energy: -535.289916 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.289916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.338520 (E_RNA)
where:
Base-Base interactions energy: -383.310
where: short stacking energy: -149.768
Base-Backbone interact. energy: 0.045
local terms energy: -152.253265
where:
bonds (distance) C4'-P energy: -22.364
bonds (distance) P-C4' energy: -28.417
flat angles C4'-P-C4' energy: -32.691
flat angles P-C4'-P energy: -24.392
tors. eta vs tors. theta energy: -44.390
Dist. restrs. and SS energy: 0.049 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.179 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 172
Temperature: 1.150000
Total energy: -537.691083 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.691083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.229965 (E_RNA)
where:
Base-Base interactions energy: -385.846
where: short stacking energy: -151.379
Base-Backbone interact. energy: -0.005
local terms energy: -152.379383
where:
bonds (distance) C4'-P energy: -27.988
bonds (distance) P-C4' energy: -24.548
flat angles C4'-P-C4' energy: -28.743
flat angles P-C4'-P energy: -20.410
tors. eta vs tors. theta energy: -50.690
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: 7
=====================================
Write number: 172
Temperature: 1.200000
Total energy: -477.930464 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -477.930464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -478.893135 (E_RNA)
where:
Base-Base interactions energy: -351.490
where: short stacking energy: -129.572
Base-Backbone interact. energy: 1.189
local terms energy: -128.591819
where:
bonds (distance) C4'-P energy: -25.510
bonds (distance) P-C4' energy: -23.459
flat angles C4'-P-C4' energy: -23.666
flat angles P-C4'-P energy: -21.733
tors. eta vs tors. theta energy: -34.224
Dist. restrs. and SS energy: 0.963 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 172
Temperature: 1.250000
Total energy: -478.276061 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -478.276061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -478.881445 (E_RNA)
where:
Base-Base interactions energy: -347.889
where: short stacking energy: -126.763
Base-Backbone interact. energy: -0.098
local terms energy: -130.945709
where:
bonds (distance) C4'-P energy: -24.840
bonds (distance) P-C4' energy: -26.561
flat angles C4'-P-C4' energy: -25.295
flat angles P-C4'-P energy: -19.076
tors. eta vs tors. theta energy: -35.175
Dist. restrs. and SS energy: 0.605 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.051 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 172
Temperature: 1.300000
Total energy: -476.616748 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -476.616748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -478.078619 (E_RNA)
where:
Base-Base interactions energy: -347.743
where: short stacking energy: -137.093
Base-Backbone interact. energy: -0.110
local terms energy: -130.225043
where:
bonds (distance) C4'-P energy: -20.265
bonds (distance) P-C4' energy: -24.624
flat angles C4'-P-C4' energy: -29.172
flat angles P-C4'-P energy: -16.939
tors. eta vs tors. theta energy: -39.226
Dist. restrs. and SS energy: 1.462 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 172
Temperature: 1.350000
Total energy: -408.138272 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -408.138272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -410.764246 (E_RNA)
where:
Base-Base interactions energy: -291.114
where: short stacking energy: -106.839
Base-Backbone interact. energy: -0.467
local terms energy: -119.251346
where:
bonds (distance) C4'-P energy: -24.553
bonds (distance) P-C4' energy: -19.052
flat angles C4'-P-C4' energy: -25.922
flat angles P-C4'-P energy: -19.183
tors. eta vs tors. theta energy: -30.541
Dist. restrs. and SS energy: 2.626 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.068 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 173
Temperature: 0.900000
Total energy: -560.713341 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.713341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.015177 (E_RNA)
where:
Base-Base interactions energy: -399.711
where: short stacking energy: -153.538
Base-Backbone interact. energy: -0.001
local terms energy: -161.302940
where:
bonds (distance) C4'-P energy: -30.106
bonds (distance) P-C4' energy: -27.664
flat angles C4'-P-C4' energy: -31.543
flat angles P-C4'-P energy: -25.545
tors. eta vs tors. theta energy: -46.445
Dist. restrs. and SS energy: 0.302 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 173
Temperature: 0.950000
Total energy: -554.188649 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.188649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.325272 (E_RNA)
where:
Base-Base interactions energy: -401.529
where: short stacking energy: -160.197
Base-Backbone interact. energy: -0.050
local terms energy: -152.745972
where:
bonds (distance) C4'-P energy: -24.402
bonds (distance) P-C4' energy: -26.661
flat angles C4'-P-C4' energy: -31.226
flat angles P-C4'-P energy: -23.503
tors. eta vs tors. theta energy: -46.954
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: 10
=====================================
Write number: 173
Temperature: 1.000000
Total energy: -551.392344 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.392344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.495153 (E_RNA)
where:
Base-Base interactions energy: -396.448
where: short stacking energy: -151.675
Base-Backbone interact. energy: -0.013
local terms energy: -155.034293
where:
bonds (distance) C4'-P energy: -22.658
bonds (distance) P-C4' energy: -31.843
flat angles C4'-P-C4' energy: -32.064
flat angles P-C4'-P energy: -21.285
tors. eta vs tors. theta energy: -47.184
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: 1
=====================================
Write number: 173
Temperature: 1.050000
Total energy: -532.848371 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.848371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.473166 (E_RNA)
where:
Base-Base interactions energy: -388.543
where: short stacking energy: -154.607
Base-Backbone interact. energy: -0.044
local terms energy: -145.169331
where:
bonds (distance) C4'-P energy: -22.130
bonds (distance) P-C4' energy: -25.762
flat angles C4'-P-C4' energy: -29.538
flat angles P-C4'-P energy: -20.495
tors. eta vs tors. theta energy: -47.244
Dist. restrs. and SS energy: 0.625 (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: 2
=====================================
Write number: 173
Temperature: 1.100000
Total energy: -536.439605 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.439605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.715101 (E_RNA)
where:
Base-Base interactions energy: -384.421
where: short stacking energy: -146.068
Base-Backbone interact. energy: -0.006
local terms energy: -152.288347
where:
bonds (distance) C4'-P energy: -28.681
bonds (distance) P-C4' energy: -27.868
flat angles C4'-P-C4' energy: -26.847
flat angles P-C4'-P energy: -22.685
tors. eta vs tors. theta energy: -46.206
Dist. restrs. and SS energy: 0.275 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 173
Temperature: 1.150000
Total energy: -528.753895 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.753895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.211468 (E_RNA)
where:
Base-Base interactions energy: -385.726
where: short stacking energy: -150.142
Base-Backbone interact. energy: -0.001
local terms energy: -143.484293
where:
bonds (distance) C4'-P energy: -21.581
bonds (distance) P-C4' energy: -20.069
flat angles C4'-P-C4' energy: -27.451
flat angles P-C4'-P energy: -24.777
tors. eta vs tors. theta energy: -49.607
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: 7
=====================================
Write number: 173
Temperature: 1.200000
Total energy: -493.229598 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -493.229598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -493.971092 (E_RNA)
where:
Base-Base interactions energy: -358.958
where: short stacking energy: -133.734
Base-Backbone interact. energy: 0.266
local terms energy: -135.278665
where:
bonds (distance) C4'-P energy: -24.751
bonds (distance) P-C4' energy: -18.822
flat angles C4'-P-C4' energy: -27.525
flat angles P-C4'-P energy: -25.378
tors. eta vs tors. theta energy: -38.803
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: 8, replica: 6
=====================================
Write number: 173
Temperature: 1.250000
Total energy: -487.760565 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -487.760565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -488.247528 (E_RNA)
where:
Base-Base interactions energy: -345.836
where: short stacking energy: -137.930
Base-Backbone interact. energy: -0.001
local terms energy: -142.410481
where:
bonds (distance) C4'-P energy: -22.480
bonds (distance) P-C4' energy: -24.904
flat angles C4'-P-C4' energy: -27.082
flat angles P-C4'-P energy: -23.716
tors. eta vs tors. theta energy: -44.229
Dist. restrs. and SS energy: 0.487 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 173
Temperature: 1.300000
Total energy: -477.653094 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -477.653094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -478.467972 (E_RNA)
where:
Base-Base interactions energy: -344.124
where: short stacking energy: -134.327
Base-Backbone interact. energy: -0.151
local terms energy: -134.192633
where:
bonds (distance) C4'-P energy: -26.206
bonds (distance) P-C4' energy: -22.530
flat angles C4'-P-C4' energy: -26.034
flat angles P-C4'-P energy: -19.465
tors. eta vs tors. theta energy: -39.958
Dist. restrs. and SS energy: 0.815 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 173
Temperature: 1.350000
Total energy: -411.004714 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -411.004714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -416.576152 (E_RNA)
where:
Base-Base interactions energy: -296.510
where: short stacking energy: -116.005
Base-Backbone interact. energy: -0.067
local terms energy: -119.998885
where:
bonds (distance) C4'-P energy: -22.906
bonds (distance) P-C4' energy: -27.271
flat angles C4'-P-C4' energy: -23.363
flat angles P-C4'-P energy: -16.385
tors. eta vs tors. theta energy: -30.075
Dist. restrs. and SS energy: 5.571 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 174
Temperature: 0.900000
Total energy: -563.052774 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.052774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.169377 (E_RNA)
where:
Base-Base interactions energy: -399.071
where: short stacking energy: -158.850
Base-Backbone interact. energy: -0.016
local terms energy: -164.082319
where:
bonds (distance) C4'-P energy: -27.195
bonds (distance) P-C4' energy: -30.829
flat angles C4'-P-C4' energy: -34.030
flat angles P-C4'-P energy: -21.553
tors. eta vs tors. theta energy: -50.475
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: 8
=====================================
Write number: 174
Temperature: 0.950000
Total energy: -552.329217 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.329217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.631695 (E_RNA)
where:
Base-Base interactions energy: -399.213
where: short stacking energy: -154.057
Base-Backbone interact. energy: -0.001
local terms energy: -153.417078
where:
bonds (distance) C4'-P energy: -29.295
bonds (distance) P-C4' energy: -22.480
flat angles C4'-P-C4' energy: -29.401
flat angles P-C4'-P energy: -22.667
tors. eta vs tors. theta energy: -49.574
Dist. restrs. and SS energy: 0.302 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 174
Temperature: 1.000000
Total energy: -546.580924 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.580924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.855889 (E_RNA)
where:
Base-Base interactions energy: -383.618
where: short stacking energy: -155.472
Base-Backbone interact. energy: -0.002
local terms energy: -163.241893
where:
bonds (distance) C4'-P energy: -31.919
bonds (distance) P-C4' energy: -23.297
flat angles C4'-P-C4' energy: -32.596
flat angles P-C4'-P energy: -25.248
tors. eta vs tors. theta energy: -50.182
Dist. restrs. and SS energy: 0.275 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.005 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 174
Temperature: 1.050000
Total energy: -541.328548 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.328548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.588616 (E_RNA)
where:
Base-Base interactions energy: -393.180
where: short stacking energy: -155.354
Base-Backbone interact. energy: -0.242
local terms energy: -148.322817
where:
bonds (distance) C4'-P energy: -26.758
bonds (distance) P-C4' energy: -27.511
flat angles C4'-P-C4' energy: -30.362
flat angles P-C4'-P energy: -16.666
tors. eta vs tors. theta energy: -47.026
Dist. restrs. and SS energy: 0.260 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.156 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 174
Temperature: 1.100000
Total energy: -533.921159 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.921159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.097133 (E_RNA)
where:
Base-Base interactions energy: -375.569
where: short stacking energy: -149.203
Base-Backbone interact. energy: -0.617
local terms energy: -157.910444
where:
bonds (distance) C4'-P energy: -25.954
bonds (distance) P-C4' energy: -26.273
flat angles C4'-P-C4' energy: -36.034
flat angles P-C4'-P energy: -23.092
tors. eta vs tors. theta energy: -46.558
Dist. restrs. and SS energy: 0.176 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 174
Temperature: 1.150000
Total energy: -533.636410 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.636410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.235631 (E_RNA)
where:
Base-Base interactions energy: -374.244
where: short stacking energy: -144.597
Base-Backbone interact. energy: -0.014
local terms energy: -159.977441
where:
bonds (distance) C4'-P energy: -25.978
bonds (distance) P-C4' energy: -32.852
flat angles C4'-P-C4' energy: -32.909
flat angles P-C4'-P energy: -21.813
tors. eta vs tors. theta energy: -46.426
Dist. restrs. and SS energy: 0.599 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 174
Temperature: 1.200000
Total energy: -488.750148 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -488.750148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -489.373015 (E_RNA)
where:
Base-Base interactions energy: -359.149
where: short stacking energy: -131.890
Base-Backbone interact. energy: -0.424
local terms energy: -129.800140
where:
bonds (distance) C4'-P energy: -22.376
bonds (distance) P-C4' energy: -27.795
flat angles C4'-P-C4' energy: -31.225
flat angles P-C4'-P energy: -15.768
tors. eta vs tors. theta energy: -32.636
Dist. restrs. and SS energy: 0.623 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 174
Temperature: 1.250000
Total energy: -487.927203 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -487.927203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -488.377810 (E_RNA)
where:
Base-Base interactions energy: -350.855
where: short stacking energy: -134.692
Base-Backbone interact. energy: -0.030
local terms energy: -137.635282
where:
bonds (distance) C4'-P energy: -24.571
bonds (distance) P-C4' energy: -23.431
flat angles C4'-P-C4' energy: -27.160
flat angles P-C4'-P energy: -18.175
tors. eta vs tors. theta energy: -44.299
Dist. restrs. and SS energy: 0.451 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.143 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 174
Temperature: 1.300000
Total energy: -496.610673 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -496.610673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -496.878973 (E_RNA)
where:
Base-Base interactions energy: -363.091
where: short stacking energy: -141.936
Base-Backbone interact. energy: -0.051
local terms energy: -133.736309
where:
bonds (distance) C4'-P energy: -17.714
bonds (distance) P-C4' energy: -24.028
flat angles C4'-P-C4' energy: -30.908
flat angles P-C4'-P energy: -16.426
tors. eta vs tors. theta energy: -44.660
Dist. restrs. and SS energy: 0.268 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 174
Temperature: 1.350000
Total energy: -434.591447 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -434.591447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -436.550701 (E_RNA)
where:
Base-Base interactions energy: -318.380
where: short stacking energy: -114.698
Base-Backbone interact. energy: 3.218
local terms energy: -121.388299
where:
bonds (distance) C4'-P energy: -28.412
bonds (distance) P-C4' energy: -21.406
flat angles C4'-P-C4' energy: -23.502
flat angles P-C4'-P energy: -13.382
tors. eta vs tors. theta energy: -34.686
Dist. restrs. and SS energy: 1.959 (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: 5
=====================================
Write number: 175
Temperature: 0.900000
Total energy: -569.672685 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -569.672685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -569.966977 (E_RNA)
where:
Base-Base interactions energy: -412.573
where: short stacking energy: -167.340
Base-Backbone interact. energy: -0.122
local terms energy: -157.271857
where:
bonds (distance) C4'-P energy: -31.895
bonds (distance) P-C4' energy: -19.973
flat angles C4'-P-C4' energy: -32.799
flat angles P-C4'-P energy: -23.631
tors. eta vs tors. theta energy: -48.973
Dist. restrs. and SS energy: 0.294 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 175
Temperature: 0.950000
Total energy: -556.849831 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.849831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.980770 (E_RNA)
where:
Base-Base interactions energy: -391.996
where: short stacking energy: -160.114
Base-Backbone interact. energy: -0.282
local terms energy: -166.853116
where:
bonds (distance) C4'-P energy: -31.475
bonds (distance) P-C4' energy: -33.486
flat angles C4'-P-C4' energy: -33.401
flat angles P-C4'-P energy: -19.962
tors. eta vs tors. theta energy: -48.529
Dist. restrs. and SS energy: 0.131 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.151 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 175
Temperature: 1.000000
Total energy: -550.351048 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.351048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.657009 (E_RNA)
where:
Base-Base interactions energy: -394.653
where: short stacking energy: -158.781
Base-Backbone interact. energy: -0.002
local terms energy: -156.001412
where:
bonds (distance) C4'-P energy: -21.164
bonds (distance) P-C4' energy: -28.323
flat angles C4'-P-C4' energy: -31.818
flat angles P-C4'-P energy: -26.960
tors. eta vs tors. theta energy: -47.736
Dist. restrs. and SS energy: 0.306 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 175
Temperature: 1.050000
Total energy: -543.685471 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.685471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.449197 (E_RNA)
where:
Base-Base interactions energy: -389.353
where: short stacking energy: -157.633
Base-Backbone interact. energy: -0.002
local terms energy: -155.335678
where:
bonds (distance) C4'-P energy: -26.619
bonds (distance) P-C4' energy: -28.350
flat angles C4'-P-C4' energy: -30.801
flat angles P-C4'-P energy: -21.732
tors. eta vs tors. theta energy: -47.833
Dist. restrs. and SS energy: 0.764 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.242 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 175
Temperature: 1.100000
Total energy: -524.096886 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.096886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.783873 (E_RNA)
where:
Base-Base interactions energy: -376.800
where: short stacking energy: -145.100
Base-Backbone interact. energy: -0.022
local terms energy: -147.962441
where:
bonds (distance) C4'-P energy: -24.831
bonds (distance) P-C4' energy: -23.555
flat angles C4'-P-C4' energy: -32.675
flat angles P-C4'-P energy: -22.216
tors. eta vs tors. theta energy: -44.685
Dist. restrs. and SS energy: 0.687 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 175
Temperature: 1.150000
Total energy: -522.829150 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.829150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.550271 (E_RNA)
where:
Base-Base interactions energy: -370.658
where: short stacking energy: -147.474
Base-Backbone interact. energy: -0.001
local terms energy: -152.891194
where:
bonds (distance) C4'-P energy: -32.855
bonds (distance) P-C4' energy: -27.466
flat angles C4'-P-C4' energy: -31.325
flat angles P-C4'-P energy: -15.313
tors. eta vs tors. theta energy: -45.932
Dist. restrs. and SS energy: 0.721 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 175
Temperature: 1.200000
Total energy: -480.834172 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -480.834172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -482.027594 (E_RNA)
where:
Base-Base interactions energy: -349.435
where: short stacking energy: -133.828
Base-Backbone interact. energy: -0.310
local terms energy: -132.281869
where:
bonds (distance) C4'-P energy: -21.740
bonds (distance) P-C4' energy: -25.613
flat angles C4'-P-C4' energy: -27.478
flat angles P-C4'-P energy: -21.937
tors. eta vs tors. theta energy: -35.514
Dist. restrs. and SS energy: 1.193 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 175
Temperature: 1.250000
Total energy: -500.970379 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.970379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.189799 (E_RNA)
where:
Base-Base interactions energy: -364.337
where: short stacking energy: -139.821
Base-Backbone interact. energy: -0.016
local terms energy: -136.837360
where:
bonds (distance) C4'-P energy: -25.410
bonds (distance) P-C4' energy: -17.585
flat angles C4'-P-C4' energy: -29.896
flat angles P-C4'-P energy: -19.417
tors. eta vs tors. theta energy: -44.529
Dist. restrs. and SS energy: 0.219 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 175
Temperature: 1.300000
Total energy: -486.163500 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -486.163500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -486.435391 (E_RNA)
where:
Base-Base interactions energy: -344.789
where: short stacking energy: -126.305
Base-Backbone interact. energy: -0.006
local terms energy: -141.640328
where:
bonds (distance) C4'-P energy: -19.053
bonds (distance) P-C4' energy: -23.452
flat angles C4'-P-C4' energy: -29.611
flat angles P-C4'-P energy: -25.101
tors. eta vs tors. theta energy: -44.424
Dist. restrs. and SS energy: 0.272 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 175
Temperature: 1.350000
Total energy: -412.928954 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -412.928954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -415.942857 (E_RNA)
where:
Base-Base interactions energy: -313.187
where: short stacking energy: -107.803
Base-Backbone interact. energy: 1.567
local terms energy: -106.683883
where:
bonds (distance) C4'-P energy: -21.087
bonds (distance) P-C4' energy: -23.382
flat angles C4'-P-C4' energy: -25.480
flat angles P-C4'-P energy: -12.365
tors. eta vs tors. theta energy: -24.369
Dist. restrs. and SS energy: 3.014 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.360 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 176
Temperature: 0.900000
Total energy: -556.610013 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.610013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.890643 (E_RNA)
where:
Base-Base interactions energy: -397.333
where: short stacking energy: -149.889
Base-Backbone interact. energy: -0.001
local terms energy: -159.961105
where:
bonds (distance) C4'-P energy: -22.324
bonds (distance) P-C4' energy: -35.104
flat angles C4'-P-C4' energy: -31.320
flat angles P-C4'-P energy: -24.850
tors. eta vs tors. theta energy: -46.363
Dist. restrs. and SS energy: 0.281 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.404 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 176
Temperature: 0.950000
Total energy: -559.818039 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.818039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.890851 (E_RNA)
where:
Base-Base interactions energy: -398.149
where: short stacking energy: -152.044
Base-Backbone interact. energy: -0.289
local terms energy: -161.452613
where:
bonds (distance) C4'-P energy: -29.179
bonds (distance) P-C4' energy: -33.159
flat angles C4'-P-C4' energy: -28.660
flat angles P-C4'-P energy: -23.889
tors. eta vs tors. theta energy: -46.565
Dist. restrs. and SS energy: 0.073 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 176
Temperature: 1.000000
Total energy: -552.397214 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.397214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.682779 (E_RNA)
where:
Base-Base interactions energy: -395.251
where: short stacking energy: -160.401
Base-Backbone interact. energy: -0.013
local terms energy: -157.418403
where:
bonds (distance) C4'-P energy: -30.321
bonds (distance) P-C4' energy: -24.052
flat angles C4'-P-C4' energy: -32.149
flat angles P-C4'-P energy: -22.988
tors. eta vs tors. theta energy: -47.908
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: 1
=====================================
Write number: 176
Temperature: 1.050000
Total energy: -539.717875 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.717875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.850299 (E_RNA)
where:
Base-Base interactions energy: -385.359
where: short stacking energy: -150.108
Base-Backbone interact. energy: -0.296
local terms energy: -154.195235
where:
bonds (distance) C4'-P energy: -27.705
bonds (distance) P-C4' energy: -27.239
flat angles C4'-P-C4' energy: -33.886
flat angles P-C4'-P energy: -19.172
tors. eta vs tors. theta energy: -46.193
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: 5, replica: 9
=====================================
Write number: 176
Temperature: 1.100000
Total energy: -527.722067 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.722067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.106263 (E_RNA)
where:
Base-Base interactions energy: -379.963
where: short stacking energy: -149.588
Base-Backbone interact. energy: -0.063
local terms energy: -148.080499
where:
bonds (distance) C4'-P energy: -22.615
bonds (distance) P-C4' energy: -24.200
flat angles C4'-P-C4' energy: -30.745
flat angles P-C4'-P energy: -23.588
tors. eta vs tors. theta energy: -46.933
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: 2
=====================================
Write number: 176
Temperature: 1.150000
Total energy: -523.622831 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.622831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.777240 (E_RNA)
where:
Base-Base interactions energy: -377.374
where: short stacking energy: -146.774
Base-Backbone interact. energy: -0.159
local terms energy: -146.243982
where:
bonds (distance) C4'-P energy: -27.444
bonds (distance) P-C4' energy: -26.600
flat angles C4'-P-C4' energy: -28.706
flat angles P-C4'-P energy: -19.351
tors. eta vs tors. theta energy: -44.144
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: 7, replica: 4
=====================================
Write number: 176
Temperature: 1.200000
Total energy: -505.991404 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.991404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.357930 (E_RNA)
where:
Base-Base interactions energy: -363.624
where: short stacking energy: -141.859
Base-Backbone interact. energy: -0.023
local terms energy: -142.711272
where:
bonds (distance) C4'-P energy: -28.826
bonds (distance) P-C4' energy: -25.134
flat angles C4'-P-C4' energy: -27.249
flat angles P-C4'-P energy: -13.878
tors. eta vs tors. theta energy: -47.624
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: 7
=====================================
Write number: 176
Temperature: 1.250000
Total energy: -482.500756 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -482.500756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -482.958293 (E_RNA)
where:
Base-Base interactions energy: -361.244
where: short stacking energy: -127.781
Base-Backbone interact. energy: -0.087
local terms energy: -121.627898
where:
bonds (distance) C4'-P energy: -16.191
bonds (distance) P-C4' energy: -23.316
flat angles C4'-P-C4' energy: -22.742
flat angles P-C4'-P energy: -23.698
tors. eta vs tors. theta energy: -35.680
Dist. restrs. and SS energy: 0.458 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 176
Temperature: 1.300000
Total energy: -493.383952 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -493.383952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -493.546211 (E_RNA)
where:
Base-Base interactions energy: -375.600
where: short stacking energy: -142.001
Base-Backbone interact. energy: -0.005
local terms energy: -117.941262
where:
bonds (distance) C4'-P energy: -21.280
bonds (distance) P-C4' energy: -16.423
flat angles C4'-P-C4' energy: -28.654
flat angles P-C4'-P energy: -9.161
tors. eta vs tors. theta energy: -42.423
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: 3
=====================================
Write number: 176
Temperature: 1.350000
Total energy: -412.734674 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -412.734674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -416.544060 (E_RNA)
where:
Base-Base interactions energy: -319.403
where: short stacking energy: -117.595
Base-Backbone interact. energy: 0.414
local terms energy: -100.769979
where:
bonds (distance) C4'-P energy: -15.016
bonds (distance) P-C4' energy: -12.884
flat angles C4'-P-C4' energy: -27.144
flat angles P-C4'-P energy: -17.178
tors. eta vs tors. theta energy: -28.548
Dist. restrs. and SS energy: 3.809 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.215 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 177
Temperature: 0.900000
Total energy: -559.350310 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.350310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.711459 (E_RNA)
where:
Base-Base interactions energy: -392.053
where: short stacking energy: -157.792
Base-Backbone interact. energy: -0.413
local terms energy: -167.787481
where:
bonds (distance) C4'-P energy: -30.289
bonds (distance) P-C4' energy: -30.492
flat angles C4'-P-C4' energy: -33.453
flat angles P-C4'-P energy: -26.238
tors. eta vs tors. theta energy: -47.317
Dist. restrs. and SS energy: 0.361 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.542 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 177
Temperature: 0.950000
Total energy: -562.621372 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.621372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.650871 (E_RNA)
where:
Base-Base interactions energy: -399.608
where: short stacking energy: -160.497
Base-Backbone interact. energy: -0.198
local terms energy: -162.844912
where:
bonds (distance) C4'-P energy: -25.296
bonds (distance) P-C4' energy: -31.074
flat angles C4'-P-C4' energy: -30.335
flat angles P-C4'-P energy: -26.207
tors. eta vs tors. theta energy: -49.933
Dist. restrs. and SS energy: 0.029 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 177
Temperature: 1.000000
Total energy: -548.289502 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.289502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.573399 (E_RNA)
where:
Base-Base interactions energy: -396.414
where: short stacking energy: -159.559
Base-Backbone interact. energy: -0.047
local terms energy: -152.768828
where:
bonds (distance) C4'-P energy: -27.455
bonds (distance) P-C4' energy: -24.021
flat angles C4'-P-C4' energy: -31.690
flat angles P-C4'-P energy: -21.916
tors. eta vs tors. theta energy: -47.687
Dist. restrs. and SS energy: 0.284 (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: 1
=====================================
Write number: 177
Temperature: 1.050000
Total energy: -542.950719 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.950719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.223630 (E_RNA)
where:
Base-Base interactions energy: -381.640
where: short stacking energy: -156.637
Base-Backbone interact. energy: -0.004
local terms energy: -161.579574
where:
bonds (distance) C4'-P energy: -24.048
bonds (distance) P-C4' energy: -30.999
flat angles C4'-P-C4' energy: -33.262
flat angles P-C4'-P energy: -25.382
tors. eta vs tors. theta energy: -47.889
Dist. restrs. and SS energy: 0.273 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 177
Temperature: 1.100000
Total energy: -521.699556 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.699556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.900139 (E_RNA)
where:
Base-Base interactions energy: -378.072
where: short stacking energy: -146.026
Base-Backbone interact. energy: 1.018
local terms energy: -144.845861
where:
bonds (distance) C4'-P energy: -25.411
bonds (distance) P-C4' energy: -22.300
flat angles C4'-P-C4' energy: -30.356
flat angles P-C4'-P energy: -22.813
tors. eta vs tors. theta energy: -43.965
Dist. restrs. and SS energy: 0.201 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 177
Temperature: 1.150000
Total energy: -523.810166 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.810166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.383734 (E_RNA)
where:
Base-Base interactions energy: -374.374
where: short stacking energy: -140.452
Base-Backbone interact. energy: -0.581
local terms energy: -149.428135
where:
bonds (distance) C4'-P energy: -23.075
bonds (distance) P-C4' energy: -27.778
flat angles C4'-P-C4' energy: -29.553
flat angles P-C4'-P energy: -21.551
tors. eta vs tors. theta energy: -47.471
Dist. restrs. and SS energy: 0.574 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 177
Temperature: 1.200000
Total energy: -514.903448 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.903448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.527967 (E_RNA)
where:
Base-Base interactions energy: -371.601
where: short stacking energy: -142.737
Base-Backbone interact. energy: -0.172
local terms energy: -143.755484
where:
bonds (distance) C4'-P energy: -22.979
bonds (distance) P-C4' energy: -23.777
flat angles C4'-P-C4' energy: -32.369
flat angles P-C4'-P energy: -20.431
tors. eta vs tors. theta energy: -44.200
Dist. restrs. and SS energy: 0.625 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 177
Temperature: 1.250000
Total energy: -510.198001 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.198001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.485872 (E_RNA)
where:
Base-Base interactions energy: -369.294
where: short stacking energy: -140.211
Base-Backbone interact. energy: -0.000
local terms energy: -141.191300
where:
bonds (distance) C4'-P energy: -22.163
bonds (distance) P-C4' energy: -23.156
flat angles C4'-P-C4' energy: -29.603
flat angles P-C4'-P energy: -22.543
tors. eta vs tors. theta energy: -43.726
Dist. restrs. and SS energy: 0.288 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 177
Temperature: 1.300000
Total energy: -473.298250 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -473.298250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -473.758527 (E_RNA)
where:
Base-Base interactions energy: -331.423
where: short stacking energy: -128.215
Base-Backbone interact. energy: -1.476
local terms energy: -140.859529
where:
bonds (distance) C4'-P energy: -26.702
bonds (distance) P-C4' energy: -25.847
flat angles C4'-P-C4' energy: -32.084
flat angles P-C4'-P energy: -20.627
tors. eta vs tors. theta energy: -35.599
Dist. restrs. and SS energy: 0.460 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 177
Temperature: 1.350000
Total energy: -411.582069 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -411.582069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -414.813755 (E_RNA)
where:
Base-Base interactions energy: -300.177
where: short stacking energy: -109.377
Base-Backbone interact. energy: 0.060
local terms energy: -115.747444
where:
bonds (distance) C4'-P energy: -19.320
bonds (distance) P-C4' energy: -25.997
flat angles C4'-P-C4' energy: -24.244
flat angles P-C4'-P energy: -16.420
tors. eta vs tors. theta energy: -29.766
Dist. restrs. and SS energy: 3.232 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.051 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 178
Temperature: 0.900000
Total energy: -560.878341 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.878341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.020399 (E_RNA)
where:
Base-Base interactions energy: -400.187
where: short stacking energy: -163.834
Base-Backbone interact. energy: -0.240
local terms energy: -160.592480
where:
bonds (distance) C4'-P energy: -22.515
bonds (distance) P-C4' energy: -29.916
flat angles C4'-P-C4' energy: -34.410
flat angles P-C4'-P energy: -24.785
tors. eta vs tors. theta energy: -48.967
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: 10
=====================================
Write number: 178
Temperature: 0.950000
Total energy: -555.708568 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.708568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.907184 (E_RNA)
where:
Base-Base interactions energy: -393.307
where: short stacking energy: -158.151
Base-Backbone interact. energy: -0.006
local terms energy: -162.594422
where:
bonds (distance) C4'-P energy: -25.344
bonds (distance) P-C4' energy: -27.305
flat angles C4'-P-C4' energy: -33.175
flat angles P-C4'-P energy: -25.839
tors. eta vs tors. theta energy: -50.932
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: 178
Temperature: 1.000000
Total energy: -553.010972 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.010972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.205431 (E_RNA)
where:
Base-Base interactions energy: -402.475
where: short stacking energy: -163.531
Base-Backbone interact. energy: -0.001
local terms energy: -153.894839
where:
bonds (distance) C4'-P energy: -22.372
bonds (distance) P-C4' energy: -28.791
flat angles C4'-P-C4' energy: -28.280
flat angles P-C4'-P energy: -25.582
tors. eta vs tors. theta energy: -48.870
Dist. restrs. and SS energy: 0.194 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.165 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 178
Temperature: 1.050000
Total energy: -530.971422 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.971422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.095923 (E_RNA)
where:
Base-Base interactions energy: -383.755
where: short stacking energy: -148.481
Base-Backbone interact. energy: -0.001
local terms energy: -147.340710
where:
bonds (distance) C4'-P energy: -21.169
bonds (distance) P-C4' energy: -28.488
flat angles C4'-P-C4' energy: -31.252
flat angles P-C4'-P energy: -21.621
tors. eta vs tors. theta energy: -44.811
Dist. restrs. and SS energy: 0.125 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 178
Temperature: 1.100000
Total energy: -535.984424 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.984424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.362906 (E_RNA)
where:
Base-Base interactions energy: -384.637
where: short stacking energy: -148.665
Base-Backbone interact. energy: -0.106
local terms energy: -151.619637
where:
bonds (distance) C4'-P energy: -27.436
bonds (distance) P-C4' energy: -24.423
flat angles C4'-P-C4' energy: -27.750
flat angles P-C4'-P energy: -26.783
tors. eta vs tors. theta energy: -45.228
Dist. restrs. and SS energy: 0.378 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 178
Temperature: 1.150000
Total energy: -522.489453 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.489453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.583230 (E_RNA)
where:
Base-Base interactions energy: -376.178
where: short stacking energy: -144.117
Base-Backbone interact. energy: -0.046
local terms energy: -146.358634
where:
bonds (distance) C4'-P energy: -21.906
bonds (distance) P-C4' energy: -29.823
flat angles C4'-P-C4' energy: -31.748
flat angles P-C4'-P energy: -22.460
tors. eta vs tors. theta energy: -40.422
Dist. restrs. and SS energy: 0.094 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 178
Temperature: 1.200000
Total energy: -504.746107 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.746107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.223930 (E_RNA)
where:
Base-Base interactions energy: -373.847
where: short stacking energy: -151.114
Base-Backbone interact. energy: 0.493
local terms energy: -131.869977
where:
bonds (distance) C4'-P energy: -17.264
bonds (distance) P-C4' energy: -24.381
flat angles C4'-P-C4' energy: -25.638
flat angles P-C4'-P energy: -22.879
tors. eta vs tors. theta energy: -41.707
Dist. restrs. and SS energy: 0.478 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 178
Temperature: 1.250000
Total energy: -511.459536 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.459536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.785212 (E_RNA)
where:
Base-Base interactions energy: -367.375
where: short stacking energy: -137.193
Base-Backbone interact. energy: -0.013
local terms energy: -144.397426
where:
bonds (distance) C4'-P energy: -25.773
bonds (distance) P-C4' energy: -24.596
flat angles C4'-P-C4' energy: -30.092
flat angles P-C4'-P energy: -20.187
tors. eta vs tors. theta energy: -43.750
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: 7
=====================================
Write number: 178
Temperature: 1.300000
Total energy: -451.748002 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -451.748002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -452.522822 (E_RNA)
where:
Base-Base interactions energy: -326.038
where: short stacking energy: -120.006
Base-Backbone interact. energy: -2.506
local terms energy: -123.978422
where:
bonds (distance) C4'-P energy: -20.878
bonds (distance) P-C4' energy: -28.831
flat angles C4'-P-C4' energy: -25.344
flat angles P-C4'-P energy: -17.667
tors. eta vs tors. theta energy: -31.258
Dist. restrs. and SS energy: 0.775 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 178
Temperature: 1.350000
Total energy: -388.247273 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -388.247273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -393.217921 (E_RNA)
where:
Base-Base interactions energy: -281.482
where: short stacking energy: -106.308
Base-Backbone interact. energy: -0.164
local terms energy: -111.571628
where:
bonds (distance) C4'-P energy: -23.573
bonds (distance) P-C4' energy: -20.721
flat angles C4'-P-C4' energy: -20.278
flat angles P-C4'-P energy: -18.075
tors. eta vs tors. theta energy: -28.925
Dist. restrs. and SS energy: 4.971 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 179
Temperature: 0.900000
Total energy: -561.922929 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.922929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.209789 (E_RNA)
where:
Base-Base interactions energy: -397.982
where: short stacking energy: -159.295
Base-Backbone interact. energy: -0.004
local terms energy: -164.224081
where:
bonds (distance) C4'-P energy: -30.018
bonds (distance) P-C4' energy: -29.145
flat angles C4'-P-C4' energy: -30.922
flat angles P-C4'-P energy: -24.323
tors. eta vs tors. theta energy: -49.816
Dist. restrs. and SS energy: 0.287 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 179
Temperature: 0.950000
Total energy: -551.039312 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.039312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.177572 (E_RNA)
where:
Base-Base interactions energy: -383.564
where: short stacking energy: -148.880
Base-Backbone interact. energy: -0.186
local terms energy: -167.428063
where:
bonds (distance) C4'-P energy: -26.723
bonds (distance) P-C4' energy: -31.980
flat angles C4'-P-C4' energy: -34.415
flat angles P-C4'-P energy: -25.978
tors. eta vs tors. theta energy: -48.331
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: 10
=====================================
Write number: 179
Temperature: 1.000000
Total energy: -553.928994 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.928994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.270732 (E_RNA)
where:
Base-Base interactions energy: -395.478
where: short stacking energy: -155.465
Base-Backbone interact. energy: -0.018
local terms energy: -158.774231
where:
bonds (distance) C4'-P energy: -23.034
bonds (distance) P-C4' energy: -27.342
flat angles C4'-P-C4' energy: -35.017
flat angles P-C4'-P energy: -22.915
tors. eta vs tors. theta energy: -50.466
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: 4
=====================================
Write number: 179
Temperature: 1.050000
Total energy: -527.089974 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.089974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.293895 (E_RNA)
where:
Base-Base interactions energy: -373.569
where: short stacking energy: -145.967
Base-Backbone interact. energy: -1.083
local terms energy: -152.642502
where:
bonds (distance) C4'-P energy: -27.898
bonds (distance) P-C4' energy: -33.721
flat angles C4'-P-C4' energy: -29.922
flat angles P-C4'-P energy: -19.367
tors. eta vs tors. theta energy: -41.735
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: 5
=====================================
Write number: 179
Temperature: 1.100000
Total energy: -525.779027 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.779027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.551330 (E_RNA)
where:
Base-Base interactions energy: -372.653
where: short stacking energy: -137.052
Base-Backbone interact. energy: -0.437
local terms energy: -153.461409
where:
bonds (distance) C4'-P energy: -22.893
bonds (distance) P-C4' energy: -32.204
flat angles C4'-P-C4' energy: -32.029
flat angles P-C4'-P energy: -21.628
tors. eta vs tors. theta energy: -44.707
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: 6, replica: 6
=====================================
Write number: 179
Temperature: 1.150000
Total energy: -515.871236 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.871236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.023478 (E_RNA)
where:
Base-Base interactions energy: -375.159
where: short stacking energy: -145.559
Base-Backbone interact. energy: -0.177
local terms energy: -140.688236
where:
bonds (distance) C4'-P energy: -23.153
bonds (distance) P-C4' energy: -21.352
flat angles C4'-P-C4' energy: -32.284
flat angles P-C4'-P energy: -18.962
tors. eta vs tors. theta energy: -44.936
Dist. restrs. and SS energy: 0.152 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 179
Temperature: 1.200000
Total energy: -532.177414 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.177414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.288769 (E_RNA)
where:
Base-Base interactions energy: -385.306
where: short stacking energy: -154.193
Base-Backbone interact. energy: -0.007
local terms energy: -146.975157
where:
bonds (distance) C4'-P energy: -22.790
bonds (distance) P-C4' energy: -23.338
flat angles C4'-P-C4' energy: -29.926
flat angles P-C4'-P energy: -22.310
tors. eta vs tors. theta energy: -48.610
Dist. restrs. and SS energy: 0.111 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 179
Temperature: 1.250000
Total energy: -508.806533 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.806533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.161981 (E_RNA)
where:
Base-Base interactions energy: -362.804
where: short stacking energy: -138.109
Base-Backbone interact. energy: -0.034
local terms energy: -146.324155
where:
bonds (distance) C4'-P energy: -25.492
bonds (distance) P-C4' energy: -26.329
flat angles C4'-P-C4' energy: -26.891
flat angles P-C4'-P energy: -20.055
tors. eta vs tors. theta energy: -47.556
Dist. restrs. and SS energy: 0.355 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 179
Temperature: 1.300000
Total energy: -442.542350 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -442.542350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -443.658948 (E_RNA)
where:
Base-Base interactions energy: -326.947
where: short stacking energy: -118.381
Base-Backbone interact. energy: -0.531
local terms energy: -116.181668
where:
bonds (distance) C4'-P energy: -22.977
bonds (distance) P-C4' energy: -20.019
flat angles C4'-P-C4' energy: -29.506
flat angles P-C4'-P energy: -12.859
tors. eta vs tors. theta energy: -30.821
Dist. restrs. and SS energy: 1.117 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 179
Temperature: 1.350000
Total energy: -385.450506 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -385.450506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -388.868034 (E_RNA)
where:
Base-Base interactions energy: -283.220
where: short stacking energy: -109.568
Base-Backbone interact. energy: 1.448
local terms energy: -108.385178
where:
bonds (distance) C4'-P energy: -12.481
bonds (distance) P-C4' energy: -21.747
flat angles C4'-P-C4' energy: -27.967
flat angles P-C4'-P energy: -15.832
tors. eta vs tors. theta energy: -30.358
Dist. restrs. and SS energy: 3.418 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.289 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 180
Temperature: 0.900000
Total energy: -563.796356 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.796356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.972805 (E_RNA)
where:
Base-Base interactions energy: -401.600
where: short stacking energy: -159.242
Base-Backbone interact. energy: -0.061
local terms energy: -162.310828
where:
bonds (distance) C4'-P energy: -30.520
bonds (distance) P-C4' energy: -26.491
flat angles C4'-P-C4' energy: -34.350
flat angles P-C4'-P energy: -20.025
tors. eta vs tors. theta energy: -50.925
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: 8
=====================================
Write number: 180
Temperature: 0.950000
Total energy: -555.809936 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.809936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.031237 (E_RNA)
where:
Base-Base interactions energy: -392.130
where: short stacking energy: -147.152
Base-Backbone interact. energy: -0.066
local terms energy: -163.835093
where:
bonds (distance) C4'-P energy: -29.095
bonds (distance) P-C4' energy: -30.225
flat angles C4'-P-C4' energy: -31.913
flat angles P-C4'-P energy: -23.416
tors. eta vs tors. theta energy: -49.187
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: 4
=====================================
Write number: 180
Temperature: 1.000000
Total energy: -539.514582 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.514582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.562415 (E_RNA)
where:
Base-Base interactions energy: -389.382
where: short stacking energy: -145.924
Base-Backbone interact. energy: -0.055
local terms energy: -150.125367
where:
bonds (distance) C4'-P energy: -20.747
bonds (distance) P-C4' energy: -30.869
flat angles C4'-P-C4' energy: -29.150
flat angles P-C4'-P energy: -24.743
tors. eta vs tors. theta energy: -44.616
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: 4, replica: 10
=====================================
Write number: 180
Temperature: 1.050000
Total energy: -546.531120 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.531120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.754417 (E_RNA)
where:
Base-Base interactions energy: -385.735
where: short stacking energy: -153.668
Base-Backbone interact. energy: -0.012
local terms energy: -161.006773
where:
bonds (distance) C4'-P energy: -25.667
bonds (distance) P-C4' energy: -28.967
flat angles C4'-P-C4' energy: -31.957
flat angles P-C4'-P energy: -26.229
tors. eta vs tors. theta energy: -48.187
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: 6
=====================================
Write number: 180
Temperature: 1.100000
Total energy: -532.549299 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.549299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.784439 (E_RNA)
where:
Base-Base interactions energy: -383.920
where: short stacking energy: -145.991
Base-Backbone interact. energy: -0.004
local terms energy: -148.860172
where:
bonds (distance) C4'-P energy: -26.792
bonds (distance) P-C4' energy: -28.455
flat angles C4'-P-C4' energy: -24.641
flat angles P-C4'-P energy: -21.935
tors. eta vs tors. theta energy: -47.038
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: 5
=====================================
Write number: 180
Temperature: 1.150000
Total energy: -517.471427 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.471427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.778891 (E_RNA)
where:
Base-Base interactions energy: -374.504
where: short stacking energy: -148.499
Base-Backbone interact. energy: -0.108
local terms energy: -143.559391
where:
bonds (distance) C4'-P energy: -21.413
bonds (distance) P-C4' energy: -24.016
flat angles C4'-P-C4' energy: -29.106
flat angles P-C4'-P energy: -23.784
tors. eta vs tors. theta energy: -45.240
Dist. restrs. and SS energy: 0.307 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.392 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 180
Temperature: 1.200000
Total energy: -521.766779 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.766779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.885532 (E_RNA)
where:
Base-Base interactions energy: -381.998
where: short stacking energy: -146.860
Base-Backbone interact. energy: -0.004
local terms energy: -139.883244
where:
bonds (distance) C4'-P energy: -22.900
bonds (distance) P-C4' energy: -22.195
flat angles C4'-P-C4' energy: -27.216
flat angles P-C4'-P energy: -20.812
tors. eta vs tors. theta energy: -46.759
Dist. restrs. and SS energy: 0.119 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 180
Temperature: 1.250000
Total energy: -517.895155 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.895155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.944006 (E_RNA)
where:
Base-Base interactions energy: -381.677
where: short stacking energy: -147.313
Base-Backbone interact. energy: -0.311
local terms energy: -135.955394
where:
bonds (distance) C4'-P energy: -19.726
bonds (distance) P-C4' energy: -23.659
flat angles C4'-P-C4' energy: -27.407
flat angles P-C4'-P energy: -21.817
tors. eta vs tors. theta energy: -43.347
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: 7
=====================================
Write number: 180
Temperature: 1.300000
Total energy: -458.708290 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -458.708290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -459.487009 (E_RNA)
where:
Base-Base interactions energy: -337.361
where: short stacking energy: -126.600
Base-Backbone interact. energy: 3.193
local terms energy: -125.318580
where:
bonds (distance) C4'-P energy: -22.106
bonds (distance) P-C4' energy: -23.624
flat angles C4'-P-C4' energy: -26.249
flat angles P-C4'-P energy: -16.643
tors. eta vs tors. theta energy: -36.697
Dist. restrs. and SS energy: 0.779 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 180
Temperature: 1.350000
Total energy: -385.633933 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -385.633933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -389.890118 (E_RNA)
where:
Base-Base interactions energy: -278.459
where: short stacking energy: -102.895
Base-Backbone interact. energy: 3.584
local terms energy: -116.057589
where:
bonds (distance) C4'-P energy: -21.216
bonds (distance) P-C4' energy: -29.010
flat angles C4'-P-C4' energy: -24.146
flat angles P-C4'-P energy: -11.607
tors. eta vs tors. theta energy: -30.078
Dist. restrs. and SS energy: 4.256 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.043 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 181
Temperature: 0.900000
Total energy: -576.435259 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -576.435259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -576.605929 (E_RNA)
where:
Base-Base interactions energy: -412.307
where: short stacking energy: -163.822
Base-Backbone interact. energy: -0.004
local terms energy: -164.294488
where:
bonds (distance) C4'-P energy: -23.960
bonds (distance) P-C4' energy: -29.530
flat angles C4'-P-C4' energy: -33.329
flat angles P-C4'-P energy: -25.934
tors. eta vs tors. theta energy: -51.541
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: 4
=====================================
Write number: 181
Temperature: 0.950000
Total energy: -557.630808 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.630808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.728095 (E_RNA)
where:
Base-Base interactions energy: -396.136
where: short stacking energy: -154.311
Base-Backbone interact. energy: -0.009
local terms energy: -161.583099
where:
bonds (distance) C4'-P energy: -28.891
bonds (distance) P-C4' energy: -32.196
flat angles C4'-P-C4' energy: -28.568
flat angles P-C4'-P energy: -24.873
tors. eta vs tors. theta energy: -47.055
Dist. restrs. and SS energy: 0.097 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 181
Temperature: 1.000000
Total energy: -543.163881 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.163881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.490196 (E_RNA)
where:
Base-Base interactions energy: -394.785
where: short stacking energy: -157.201
Base-Backbone interact. energy: -0.010
local terms energy: -148.694920
where:
bonds (distance) C4'-P energy: -22.021
bonds (distance) P-C4' energy: -30.618
flat angles C4'-P-C4' energy: -27.479
flat angles P-C4'-P energy: -22.782
tors. eta vs tors. theta energy: -45.795
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: 6
=====================================
Write number: 181
Temperature: 1.050000
Total energy: -532.810531 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.810531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.896130 (E_RNA)
where:
Base-Base interactions energy: -381.007
where: short stacking energy: -145.473
Base-Backbone interact. energy: 0.241
local terms energy: -152.129811
where:
bonds (distance) C4'-P energy: -27.340
bonds (distance) P-C4' energy: -28.167
flat angles C4'-P-C4' energy: -32.444
flat angles P-C4'-P energy: -18.459
tors. eta vs tors. theta energy: -45.720
Dist. restrs. and SS energy: 0.086 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 181
Temperature: 1.100000
Total energy: -525.725223 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.725223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.103378 (E_RNA)
where:
Base-Base interactions energy: -374.255
where: short stacking energy: -142.413
Base-Backbone interact. energy: -0.001
local terms energy: -151.847003
where:
bonds (distance) C4'-P energy: -21.348
bonds (distance) P-C4' energy: -30.010
flat angles C4'-P-C4' energy: -33.224
flat angles P-C4'-P energy: -21.042
tors. eta vs tors. theta energy: -46.224
Dist. restrs. and SS energy: 0.378 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 181
Temperature: 1.150000
Total energy: -525.408660 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.408660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.093785 (E_RNA)
where:
Base-Base interactions energy: -378.907
where: short stacking energy: -150.410
Base-Backbone interact. energy: 2.017
local terms energy: -149.203414
where:
bonds (distance) C4'-P energy: -23.374
bonds (distance) P-C4' energy: -26.158
flat angles C4'-P-C4' energy: -29.926
flat angles P-C4'-P energy: -23.937
tors. eta vs tors. theta energy: -45.807
Dist. restrs. and SS energy: 0.685 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 181
Temperature: 1.200000
Total energy: -503.134789 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.134789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.880703 (E_RNA)
where:
Base-Base interactions energy: -363.290
where: short stacking energy: -141.127
Base-Backbone interact. energy: -0.442
local terms energy: -140.148408
where:
bonds (distance) C4'-P energy: -27.170
bonds (distance) P-C4' energy: -19.693
flat angles C4'-P-C4' energy: -27.585
flat angles P-C4'-P energy: -24.611
tors. eta vs tors. theta energy: -41.090
Dist. restrs. and SS energy: 0.746 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 181
Temperature: 1.250000
Total energy: -514.188167 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.188167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.390570 (E_RNA)
where:
Base-Base interactions energy: -378.497
where: short stacking energy: -152.268
Base-Backbone interact. energy: -0.001
local terms energy: -135.892083
where:
bonds (distance) C4'-P energy: -23.288
bonds (distance) P-C4' energy: -25.500
flat angles C4'-P-C4' energy: -24.764
flat angles P-C4'-P energy: -16.402
tors. eta vs tors. theta energy: -45.937
Dist. restrs. and SS energy: 0.202 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 181
Temperature: 1.300000
Total energy: -473.240957 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -473.240957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -473.802654 (E_RNA)
where:
Base-Base interactions energy: -340.538
where: short stacking energy: -123.856
Base-Backbone interact. energy: -0.577
local terms energy: -132.687700
where:
bonds (distance) C4'-P energy: -23.702
bonds (distance) P-C4' energy: -25.411
flat angles C4'-P-C4' energy: -26.649
flat angles P-C4'-P energy: -19.678
tors. eta vs tors. theta energy: -37.248
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: 3
=====================================
Write number: 181
Temperature: 1.350000
Total energy: -404.020336 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -404.020336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -409.257904 (E_RNA)
where:
Base-Base interactions energy: -304.318
where: short stacking energy: -113.191
Base-Backbone interact. energy: 5.950
local terms energy: -112.807158
where:
bonds (distance) C4'-P energy: -16.547
bonds (distance) P-C4' energy: -21.591
flat angles C4'-P-C4' energy: -27.243
flat angles P-C4'-P energy: -20.878
tors. eta vs tors. theta energy: -26.548
Dist. restrs. and SS energy: 5.238 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.917 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 182
Temperature: 0.900000
Total energy: -562.728196 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.728196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.068416 (E_RNA)
where:
Base-Base interactions energy: -403.489
where: short stacking energy: -163.394
Base-Backbone interact. energy: -0.001
local terms energy: -159.578485
where:
bonds (distance) C4'-P energy: -29.601
bonds (distance) P-C4' energy: -25.104
flat angles C4'-P-C4' energy: -32.791
flat angles P-C4'-P energy: -21.113
tors. eta vs tors. theta energy: -50.970
Dist. restrs. and SS energy: 0.340 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 182
Temperature: 0.950000
Total energy: -545.528807 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.528807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.764874 (E_RNA)
where:
Base-Base interactions energy: -390.295
where: short stacking energy: -148.086
Base-Backbone interact. energy: -0.003
local terms energy: -155.467196
where:
bonds (distance) C4'-P energy: -25.692
bonds (distance) P-C4' energy: -30.452
flat angles C4'-P-C4' energy: -32.702
flat angles P-C4'-P energy: -22.004
tors. eta vs tors. theta energy: -44.617
Dist. restrs. and SS energy: 0.236 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 182
Temperature: 1.000000
Total energy: -537.200695 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.200695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.324095 (E_RNA)
where:
Base-Base interactions energy: -383.892
where: short stacking energy: -150.292
Base-Backbone interact. energy: -0.002
local terms energy: -153.429609
where:
bonds (distance) C4'-P energy: -27.021
bonds (distance) P-C4' energy: -29.442
flat angles C4'-P-C4' energy: -29.994
flat angles P-C4'-P energy: -22.183
tors. eta vs tors. theta energy: -44.790
Dist. restrs. and SS energy: 0.123 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 182
Temperature: 1.050000
Total energy: -532.004462 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.004462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.336385 (E_RNA)
where:
Base-Base interactions energy: -381.112
where: short stacking energy: -152.088
Base-Backbone interact. energy: -0.353
local terms energy: -150.871389
where:
bonds (distance) C4'-P energy: -20.871
bonds (distance) P-C4' energy: -30.400
flat angles C4'-P-C4' energy: -31.088
flat angles P-C4'-P energy: -21.541
tors. eta vs tors. theta energy: -46.972
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: 5
=====================================
Write number: 182
Temperature: 1.100000
Total energy: -542.635701 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.635701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.915354 (E_RNA)
where:
Base-Base interactions energy: -388.270
where: short stacking energy: -152.592
Base-Backbone interact. energy: -0.000
local terms energy: -154.645051
where:
bonds (distance) C4'-P energy: -22.140
bonds (distance) P-C4' energy: -26.724
flat angles C4'-P-C4' energy: -32.137
flat angles P-C4'-P energy: -22.524
tors. eta vs tors. theta energy: -51.119
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: 10
=====================================
Write number: 182
Temperature: 1.150000
Total energy: -520.087379 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.087379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.320650 (E_RNA)
where:
Base-Base interactions energy: -370.442
where: short stacking energy: -140.300
Base-Backbone interact. energy: -0.027
local terms energy: -149.852053
where:
bonds (distance) C4'-P energy: -21.216
bonds (distance) P-C4' energy: -26.871
flat angles C4'-P-C4' energy: -34.688
flat angles P-C4'-P energy: -21.305
tors. eta vs tors. theta energy: -45.771
Dist. restrs. and SS energy: 0.233 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 182
Temperature: 1.200000
Total energy: -511.223388 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.223388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.704842 (E_RNA)
where:
Base-Base interactions energy: -374.252
where: short stacking energy: -141.427
Base-Backbone interact. energy: -0.116
local terms energy: -137.336777
where:
bonds (distance) C4'-P energy: -22.546
bonds (distance) P-C4' energy: -25.820
flat angles C4'-P-C4' energy: -27.237
flat angles P-C4'-P energy: -17.407
tors. eta vs tors. theta energy: -44.326
Dist. restrs. and SS energy: 0.481 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 182
Temperature: 1.250000
Total energy: -496.396628 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -496.396628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -496.687123 (E_RNA)
where:
Base-Base interactions energy: -354.319
where: short stacking energy: -132.736
Base-Backbone interact. energy: -0.017
local terms energy: -142.350858
where:
bonds (distance) C4'-P energy: -21.629
bonds (distance) P-C4' energy: -29.265
flat angles C4'-P-C4' energy: -28.942
flat angles P-C4'-P energy: -19.412
tors. eta vs tors. theta energy: -43.101
Dist. restrs. and SS energy: 0.290 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 182
Temperature: 1.300000
Total energy: -465.234002 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -465.234002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -465.627711 (E_RNA)
where:
Base-Base interactions energy: -334.154
where: short stacking energy: -127.133
Base-Backbone interact. energy: 0.026
local terms energy: -131.499635
where:
bonds (distance) C4'-P energy: -23.682
bonds (distance) P-C4' energy: -20.761
flat angles C4'-P-C4' energy: -28.835
flat angles P-C4'-P energy: -19.944
tors. eta vs tors. theta energy: -38.278
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: 3
=====================================
Write number: 182
Temperature: 1.350000
Total energy: -417.973086 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -417.973086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -421.486088 (E_RNA)
where:
Base-Base interactions energy: -297.158
where: short stacking energy: -110.252
Base-Backbone interact. energy: -0.196
local terms energy: -124.568939
where:
bonds (distance) C4'-P energy: -22.711
bonds (distance) P-C4' energy: -25.213
flat angles C4'-P-C4' energy: -29.451
flat angles P-C4'-P energy: -16.159
tors. eta vs tors. theta energy: -31.035
Dist. restrs. and SS energy: 3.513 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.437 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 183
Temperature: 0.900000
Total energy: -564.396816 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -564.396816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -564.554291 (E_RNA)
where:
Base-Base interactions energy: -405.547
where: short stacking energy: -161.265
Base-Backbone interact. energy: -0.076
local terms energy: -158.931595
where:
bonds (distance) C4'-P energy: -30.544
bonds (distance) P-C4' energy: -25.562
flat angles C4'-P-C4' energy: -30.904
flat angles P-C4'-P energy: -24.620
tors. eta vs tors. theta energy: -47.302
Dist. restrs. and SS energy: 0.157 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 183
Temperature: 0.950000
Total energy: -544.343318 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.343318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.704250 (E_RNA)
where:
Base-Base interactions energy: -386.109
where: short stacking energy: -153.541
Base-Backbone interact. energy: -0.048
local terms energy: -158.574434
where:
bonds (distance) C4'-P energy: -30.858
bonds (distance) P-C4' energy: -23.648
flat angles C4'-P-C4' energy: -35.039
flat angles P-C4'-P energy: -20.923
tors. eta vs tors. theta energy: -48.107
Dist. restrs. and SS energy: 0.361 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.027 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 183
Temperature: 1.000000
Total energy: -552.308501 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.308501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.554267 (E_RNA)
where:
Base-Base interactions energy: -394.205
where: short stacking energy: -153.217
Base-Backbone interact. energy: 0.191
local terms energy: -158.539680
where:
bonds (distance) C4'-P energy: -22.652
bonds (distance) P-C4' energy: -29.748
flat angles C4'-P-C4' energy: -32.556
flat angles P-C4'-P energy: -23.990
tors. eta vs tors. theta energy: -49.594
Dist. restrs. and SS energy: 0.246 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 183
Temperature: 1.050000
Total energy: -540.332910 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.332910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.356264 (E_RNA)
where:
Base-Base interactions energy: -386.452
where: short stacking energy: -147.280
Base-Backbone interact. energy: -0.001
local terms energy: -154.110455
where:
bonds (distance) C4'-P energy: -28.369
bonds (distance) P-C4' energy: -25.642
flat angles C4'-P-C4' energy: -33.369
flat angles P-C4'-P energy: -21.440
tors. eta vs tors. theta energy: -45.291
Dist. restrs. and SS energy: 0.023 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.208 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 183
Temperature: 1.100000
Total energy: -537.893573 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.893573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.058557 (E_RNA)
where:
Base-Base interactions energy: -386.464
where: short stacking energy: -149.093
Base-Backbone interact. energy: -0.205
local terms energy: -151.389175
where:
bonds (distance) C4'-P energy: -25.164
bonds (distance) P-C4' energy: -21.836
flat angles C4'-P-C4' energy: -31.230
flat angles P-C4'-P energy: -24.896
tors. eta vs tors. theta energy: -48.263
Dist. restrs. and SS energy: 0.165 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 183
Temperature: 1.150000
Total energy: -523.971903 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.971903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.295877 (E_RNA)
where:
Base-Base interactions energy: -374.959
where: short stacking energy: -145.347
Base-Backbone interact. energy: 1.542
local terms energy: -150.879654
where:
bonds (distance) C4'-P energy: -22.666
bonds (distance) P-C4' energy: -31.122
flat angles C4'-P-C4' energy: -29.412
flat angles P-C4'-P energy: -21.635
tors. eta vs tors. theta energy: -46.045
Dist. restrs. and SS energy: 0.324 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 183
Temperature: 1.200000
Total energy: -518.326925 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.326925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.583494 (E_RNA)
where:
Base-Base interactions energy: -369.884
where: short stacking energy: -140.691
Base-Backbone interact. energy: -0.011
local terms energy: -149.178225
where:
bonds (distance) C4'-P energy: -25.031
bonds (distance) P-C4' energy: -25.765
flat angles C4'-P-C4' energy: -32.861
flat angles P-C4'-P energy: -19.449
tors. eta vs tors. theta energy: -46.071
Dist. restrs. and SS energy: 0.257 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.491 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 183
Temperature: 1.250000
Total energy: -465.211474 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -465.211474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -465.869042 (E_RNA)
where:
Base-Base interactions energy: -345.058
where: short stacking energy: -125.807
Base-Backbone interact. energy: -0.282
local terms energy: -120.528351
where:
bonds (distance) C4'-P energy: -24.099
bonds (distance) P-C4' energy: -24.029
flat angles C4'-P-C4' energy: -24.858
flat angles P-C4'-P energy: -16.295
tors. eta vs tors. theta energy: -31.248
Dist. restrs. and SS energy: 0.658 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 183
Temperature: 1.300000
Total energy: -477.683429 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -477.683429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -478.219973 (E_RNA)
where:
Base-Base interactions energy: -342.948
where: short stacking energy: -127.347
Base-Backbone interact. energy: -0.002
local terms energy: -135.270368
where:
bonds (distance) C4'-P energy: -15.144
bonds (distance) P-C4' energy: -28.831
flat angles C4'-P-C4' energy: -27.286
flat angles P-C4'-P energy: -19.932
tors. eta vs tors. theta energy: -44.077
Dist. restrs. and SS energy: 0.537 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 183
Temperature: 1.350000
Total energy: -423.545175 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -423.545175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -426.588537 (E_RNA)
where:
Base-Base interactions energy: -315.872
where: short stacking energy: -117.550
Base-Backbone interact. energy: 0.039
local terms energy: -110.857927
where:
bonds (distance) C4'-P energy: -22.378
bonds (distance) P-C4' energy: -17.634
flat angles C4'-P-C4' energy: -21.783
flat angles P-C4'-P energy: -17.500
tors. eta vs tors. theta energy: -31.563
Dist. restrs. and SS energy: 3.043 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.102 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 184
Temperature: 0.900000
Total energy: -560.520341 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.520341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.824056 (E_RNA)
where:
Base-Base interactions energy: -398.986
where: short stacking energy: -154.185
Base-Backbone interact. energy: -0.644
local terms energy: -161.193247
where:
bonds (distance) C4'-P energy: -30.749
bonds (distance) P-C4' energy: -28.664
flat angles C4'-P-C4' energy: -31.411
flat angles P-C4'-P energy: -22.127
tors. eta vs tors. theta energy: -48.242
Dist. restrs. and SS energy: 0.304 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 184
Temperature: 0.950000
Total energy: -555.215093 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.215093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.426911 (E_RNA)
where:
Base-Base interactions energy: -398.316
where: short stacking energy: -162.902
Base-Backbone interact. energy: -0.004
local terms energy: -157.107557
where:
bonds (distance) C4'-P energy: -28.337
bonds (distance) P-C4' energy: -23.873
flat angles C4'-P-C4' energy: -31.894
flat angles P-C4'-P energy: -22.356
tors. eta vs tors. theta energy: -50.648
Dist. restrs. and SS energy: 0.212 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 184
Temperature: 1.000000
Total energy: -556.040378 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.040378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.189857 (E_RNA)
where:
Base-Base interactions energy: -387.036
where: short stacking energy: -150.411
Base-Backbone interact. energy: -0.001
local terms energy: -169.323267
where:
bonds (distance) C4'-P energy: -25.365
bonds (distance) P-C4' energy: -34.029
flat angles C4'-P-C4' energy: -33.914
flat angles P-C4'-P energy: -25.130
tors. eta vs tors. theta energy: -50.885
Dist. restrs. and SS energy: 0.149 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.171 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 184
Temperature: 1.050000
Total energy: -545.171315 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.171315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.225323 (E_RNA)
where:
Base-Base interactions energy: -388.467
where: short stacking energy: -150.683
Base-Backbone interact. energy: -0.898
local terms energy: -155.860811
where:
bonds (distance) C4'-P energy: -26.314
bonds (distance) P-C4' energy: -23.574
flat angles C4'-P-C4' energy: -33.301
flat angles P-C4'-P energy: -21.592
tors. eta vs tors. theta energy: -51.080
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: 184
Temperature: 1.100000
Total energy: -533.603601 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.603601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.941095 (E_RNA)
where:
Base-Base interactions energy: -387.128
where: short stacking energy: -150.569
Base-Backbone interact. energy: 0.357
local terms energy: -147.169754
where:
bonds (distance) C4'-P energy: -25.137
bonds (distance) P-C4' energy: -24.663
flat angles C4'-P-C4' energy: -29.657
flat angles P-C4'-P energy: -20.577
tors. eta vs tors. theta energy: -47.136
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: 8
=====================================
Write number: 184
Temperature: 1.150000
Total energy: -525.533528 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.533528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.544191 (E_RNA)
where:
Base-Base interactions energy: -369.963
where: short stacking energy: -144.836
Base-Backbone interact. energy: -0.004
local terms energy: -156.576760
where:
bonds (distance) C4'-P energy: -26.362
bonds (distance) P-C4' energy: -28.152
flat angles C4'-P-C4' energy: -30.462
flat angles P-C4'-P energy: -25.054
tors. eta vs tors. theta energy: -46.547
Dist. restrs. and SS energy: 1.011 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 184
Temperature: 1.200000
Total energy: -518.008691 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.008691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.326262 (E_RNA)
where:
Base-Base interactions energy: -367.159
where: short stacking energy: -145.151
Base-Backbone interact. energy: -0.043
local terms energy: -151.238548
where:
bonds (distance) C4'-P energy: -24.947
bonds (distance) P-C4' energy: -24.013
flat angles C4'-P-C4' energy: -28.067
flat angles P-C4'-P energy: -28.805
tors. eta vs tors. theta energy: -45.406
Dist. restrs. and SS energy: 0.318 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.114 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 184
Temperature: 1.250000
Total energy: -459.869905 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -459.869905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -462.074200 (E_RNA)
where:
Base-Base interactions energy: -333.380
where: short stacking energy: -128.570
Base-Backbone interact. energy: 0.680
local terms energy: -129.373917
where:
bonds (distance) C4'-P energy: -18.171
bonds (distance) P-C4' energy: -28.163
flat angles C4'-P-C4' energy: -25.516
flat angles P-C4'-P energy: -19.736
tors. eta vs tors. theta energy: -37.788
Dist. restrs. and SS energy: 2.204 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 184
Temperature: 1.300000
Total energy: -506.794405 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.794405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.334295 (E_RNA)
where:
Base-Base interactions energy: -362.095
where: short stacking energy: -139.232
Base-Backbone interact. energy: -0.003
local terms energy: -145.749352
where:
bonds (distance) C4'-P energy: -26.793
bonds (distance) P-C4' energy: -28.215
flat angles C4'-P-C4' energy: -28.939
flat angles P-C4'-P energy: -17.773
tors. eta vs tors. theta energy: -44.029
Dist. restrs. and SS energy: 0.540 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.513 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 184
Temperature: 1.350000
Total energy: -415.677380 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -415.677380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -419.876857 (E_RNA)
where:
Base-Base interactions energy: -310.976
where: short stacking energy: -120.467
Base-Backbone interact. energy: -0.899
local terms energy: -112.040834
where:
bonds (distance) C4'-P energy: -14.197
bonds (distance) P-C4' energy: -20.783
flat angles C4'-P-C4' energy: -28.240
flat angles P-C4'-P energy: -19.093
tors. eta vs tors. theta energy: -29.728
Dist. restrs. and SS energy: 4.199 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 4.038 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 185
Temperature: 0.900000
Total energy: -562.852208 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.852208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.220520 (E_RNA)
where:
Base-Base interactions energy: -395.669
where: short stacking energy: -160.251
Base-Backbone interact. energy: -0.005
local terms energy: -167.546580
where:
bonds (distance) C4'-P energy: -33.040
bonds (distance) P-C4' energy: -28.213
flat angles C4'-P-C4' energy: -33.454
flat angles P-C4'-P energy: -24.797
tors. eta vs tors. theta energy: -48.043
Dist. restrs. and SS energy: 0.368 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 185
Temperature: 0.950000
Total energy: -557.523755 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.523755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.725655 (E_RNA)
where:
Base-Base interactions energy: -392.127
where: short stacking energy: -153.834
Base-Backbone interact. energy: -0.001
local terms energy: -165.597775
where:
bonds (distance) C4'-P energy: -26.441
bonds (distance) P-C4' energy: -32.243
flat angles C4'-P-C4' energy: -32.988
flat angles P-C4'-P energy: -25.699
tors. eta vs tors. theta energy: -48.227
Dist. restrs. and SS energy: 0.202 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 185
Temperature: 1.000000
Total energy: -551.573515 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.573515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.745374 (E_RNA)
where:
Base-Base interactions energy: -398.008
where: short stacking energy: -151.521
Base-Backbone interact. energy: -0.205
local terms energy: -153.532567
where:
bonds (distance) C4'-P energy: -24.735
bonds (distance) P-C4' energy: -28.012
flat angles C4'-P-C4' energy: -30.199
flat angles P-C4'-P energy: -22.099
tors. eta vs tors. theta energy: -48.487
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: 9
=====================================
Write number: 185
Temperature: 1.050000
Total energy: -543.226764 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.226764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.612481 (E_RNA)
where:
Base-Base interactions energy: -393.272
where: short stacking energy: -157.704
Base-Backbone interact. energy: -0.001
local terms energy: -150.339430
where:
bonds (distance) C4'-P energy: -21.010
bonds (distance) P-C4' energy: -24.584
flat angles C4'-P-C4' energy: -32.322
flat angles P-C4'-P energy: -23.379
tors. eta vs tors. theta energy: -49.045
Dist. restrs. and SS energy: 0.386 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 185
Temperature: 1.100000
Total energy: -537.005193 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.005193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.084456 (E_RNA)
where:
Base-Base interactions energy: -384.525
where: short stacking energy: -147.697
Base-Backbone interact. energy: -0.006
local terms energy: -152.553529
where:
bonds (distance) C4'-P energy: -26.814
bonds (distance) P-C4' energy: -24.629
flat angles C4'-P-C4' energy: -32.281
flat angles P-C4'-P energy: -20.779
tors. eta vs tors. theta energy: -48.051
Dist. restrs. and SS energy: 0.079 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 185
Temperature: 1.150000
Total energy: -521.042714 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.042714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.315809 (E_RNA)
where:
Base-Base interactions energy: -373.206
where: short stacking energy: -141.129
Base-Backbone interact. energy: -0.190
local terms energy: -147.919613
where:
bonds (distance) C4'-P energy: -28.664
bonds (distance) P-C4' energy: -23.975
flat angles C4'-P-C4' energy: -30.217
flat angles P-C4'-P energy: -18.961
tors. eta vs tors. theta energy: -46.102
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: 8
=====================================
Write number: 185
Temperature: 1.200000
Total energy: -522.665304 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.665304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.154915 (E_RNA)
where:
Base-Base interactions energy: -381.830
where: short stacking energy: -154.685
Base-Backbone interact. energy: -0.127
local terms energy: -142.664668
where:
bonds (distance) C4'-P energy: -26.799
bonds (distance) P-C4' energy: -23.534
flat angles C4'-P-C4' energy: -29.318
flat angles P-C4'-P energy: -18.827
tors. eta vs tors. theta energy: -44.186
Dist. restrs. and SS energy: 0.490 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.466 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 185
Temperature: 1.250000
Total energy: -506.989795 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.989795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.482789 (E_RNA)
where:
Base-Base interactions energy: -368.170
where: short stacking energy: -145.032
Base-Backbone interact. energy: -0.001
local terms energy: -139.311601
where:
bonds (distance) C4'-P energy: -20.506
bonds (distance) P-C4' energy: -25.488
flat angles C4'-P-C4' energy: -27.144
flat angles P-C4'-P energy: -22.840
tors. eta vs tors. theta energy: -43.332
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: 9, replica: 7
=====================================
Write number: 185
Temperature: 1.300000
Total energy: -460.525900 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -460.525900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -460.992738 (E_RNA)
where:
Base-Base interactions energy: -332.527
where: short stacking energy: -120.390
Base-Backbone interact. energy: 0.537
local terms energy: -129.002767
where:
bonds (distance) C4'-P energy: -25.752
bonds (distance) P-C4' energy: -26.516
flat angles C4'-P-C4' energy: -26.167
flat angles P-C4'-P energy: -21.910
tors. eta vs tors. theta energy: -28.658
Dist. restrs. and SS energy: 0.467 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 185
Temperature: 1.350000
Total energy: -428.218619 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -428.218619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -429.810469 (E_RNA)
where:
Base-Base interactions energy: -327.128
where: short stacking energy: -120.822
Base-Backbone interact. energy: 0.850
local terms energy: -107.135093
where:
bonds (distance) C4'-P energy: -13.206
bonds (distance) P-C4' energy: -19.035
flat angles C4'-P-C4' energy: -23.825
flat angles P-C4'-P energy: -18.854
tors. eta vs tors. theta energy: -32.215
Dist. restrs. and SS energy: 1.592 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.602 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 186
Temperature: 0.900000
Total energy: -563.307350 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.307350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.562056 (E_RNA)
where:
Base-Base interactions energy: -396.662
where: short stacking energy: -161.317
Base-Backbone interact. energy: -0.081
local terms energy: -166.818726
where:
bonds (distance) C4'-P energy: -29.333
bonds (distance) P-C4' energy: -30.387
flat angles C4'-P-C4' energy: -33.859
flat angles P-C4'-P energy: -23.377
tors. eta vs tors. theta energy: -49.863
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: 4
=====================================
Write number: 186
Temperature: 0.950000
Total energy: -555.607431 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.607431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.905713 (E_RNA)
where:
Base-Base interactions energy: -396.531
where: short stacking energy: -163.479
Base-Backbone interact. energy: -0.008
local terms energy: -159.366810
where:
bonds (distance) C4'-P energy: -21.088
bonds (distance) P-C4' energy: -27.940
flat angles C4'-P-C4' energy: -35.064
flat angles P-C4'-P energy: -25.448
tors. eta vs tors. theta energy: -49.828
Dist. restrs. and SS energy: 0.298 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 186
Temperature: 1.000000
Total energy: -553.038086 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.038086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.143221 (E_RNA)
where:
Base-Base interactions energy: -388.732
where: short stacking energy: -152.367
Base-Backbone interact. energy: -0.083
local terms energy: -164.327743
where:
bonds (distance) C4'-P energy: -30.011
bonds (distance) P-C4' energy: -28.069
flat angles C4'-P-C4' energy: -31.992
flat angles P-C4'-P energy: -24.723
tors. eta vs tors. theta energy: -49.533
Dist. restrs. and SS energy: 0.105 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 186
Temperature: 1.050000
Total energy: -541.005684 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.005684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.747933 (E_RNA)
where:
Base-Base interactions energy: -381.290
where: short stacking energy: -151.430
Base-Backbone interact. energy: -0.005
local terms energy: -160.452866
where:
bonds (distance) C4'-P energy: -29.041
bonds (distance) P-C4' energy: -29.379
flat angles C4'-P-C4' energy: -32.899
flat angles P-C4'-P energy: -20.147
tors. eta vs tors. theta energy: -48.986
Dist. restrs. and SS energy: 0.742 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 186
Temperature: 1.100000
Total energy: -530.095424 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.095424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.360574 (E_RNA)
where:
Base-Base interactions energy: -379.517
where: short stacking energy: -145.626
Base-Backbone interact. energy: -0.129
local terms energy: -150.714572
where:
bonds (distance) C4'-P energy: -17.452
bonds (distance) P-C4' energy: -29.094
flat angles C4'-P-C4' energy: -32.224
flat angles P-C4'-P energy: -25.524
tors. eta vs tors. theta energy: -46.421
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: 6
=====================================
Write number: 186
Temperature: 1.150000
Total energy: -533.002080 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.002080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.147718 (E_RNA)
where:
Base-Base interactions energy: -383.016
where: short stacking energy: -150.847
Base-Backbone interact. energy: -0.002
local terms energy: -150.129867
where:
bonds (distance) C4'-P energy: -25.895
bonds (distance) P-C4' energy: -23.652
flat angles C4'-P-C4' energy: -30.318
flat angles P-C4'-P energy: -22.417
tors. eta vs tors. theta energy: -47.848
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: 2
=====================================
Write number: 186
Temperature: 1.200000
Total energy: -524.588965 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.588965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.876116 (E_RNA)
where:
Base-Base interactions energy: -380.962
where: short stacking energy: -148.463
Base-Backbone interact. energy: -0.229
local terms energy: -143.685454
where:
bonds (distance) C4'-P energy: -20.782
bonds (distance) P-C4' energy: -20.609
flat angles C4'-P-C4' energy: -36.415
flat angles P-C4'-P energy: -21.107
tors. eta vs tors. theta energy: -44.772
Dist. restrs. and SS energy: 0.287 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 186
Temperature: 1.250000
Total energy: -501.222341 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.222341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.362795 (E_RNA)
where:
Base-Base interactions energy: -358.864
where: short stacking energy: -132.728
Base-Backbone interact. energy: -0.005
local terms energy: -142.493789
where:
bonds (distance) C4'-P energy: -24.509
bonds (distance) P-C4' energy: -28.054
flat angles C4'-P-C4' energy: -25.388
flat angles P-C4'-P energy: -24.506
tors. eta vs tors. theta energy: -40.037
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: 7
=====================================
Write number: 186
Temperature: 1.300000
Total energy: -456.812627 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -456.812627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -457.498805 (E_RNA)
where:
Base-Base interactions energy: -338.400
where: short stacking energy: -123.831
Base-Backbone interact. energy: -1.190
local terms energy: -117.909280
where:
bonds (distance) C4'-P energy: -20.104
bonds (distance) P-C4' energy: -17.240
flat angles C4'-P-C4' energy: -24.296
flat angles P-C4'-P energy: -24.327
tors. eta vs tors. theta energy: -31.942
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: 3
=====================================
Write number: 186
Temperature: 1.350000
Total energy: -420.018268 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -420.018268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -424.886604 (E_RNA)
where:
Base-Base interactions energy: -304.797
where: short stacking energy: -113.706
Base-Backbone interact. energy: -0.812
local terms energy: -120.138164
where:
bonds (distance) C4'-P energy: -27.179
bonds (distance) P-C4' energy: -17.058
flat angles C4'-P-C4' energy: -26.864
flat angles P-C4'-P energy: -17.908
tors. eta vs tors. theta energy: -31.130
Dist. restrs. and SS energy: 4.868 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.861 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 187
Temperature: 0.900000
Total energy: -566.070062 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -566.070062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -566.140162 (E_RNA)
where:
Base-Base interactions energy: -399.949
where: short stacking energy: -159.480
Base-Backbone interact. energy: -0.000
local terms energy: -166.190648
where:
bonds (distance) C4'-P energy: -32.408
bonds (distance) P-C4' energy: -27.248
flat angles C4'-P-C4' energy: -33.297
flat angles P-C4'-P energy: -25.369
tors. eta vs tors. theta energy: -47.869
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: 1
=====================================
Write number: 187
Temperature: 0.950000
Total energy: -551.255696 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.255696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.458852 (E_RNA)
where:
Base-Base interactions energy: -391.472
where: short stacking energy: -155.189
Base-Backbone interact. energy: -0.060
local terms energy: -159.926720
where:
bonds (distance) C4'-P energy: -24.255
bonds (distance) P-C4' energy: -26.431
flat angles C4'-P-C4' energy: -33.714
flat angles P-C4'-P energy: -23.477
tors. eta vs tors. theta energy: -52.050
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: 4
=====================================
Write number: 187
Temperature: 1.000000
Total energy: -543.456408 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.456408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.563302 (E_RNA)
where:
Base-Base interactions energy: -391.874
where: short stacking energy: -154.041
Base-Backbone interact. energy: -0.048
local terms energy: -151.642119
where:
bonds (distance) C4'-P energy: -24.595
bonds (distance) P-C4' energy: -27.522
flat angles C4'-P-C4' energy: -30.630
flat angles P-C4'-P energy: -23.092
tors. eta vs tors. theta energy: -45.803
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: 187
Temperature: 1.050000
Total energy: -539.382839 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.382839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.923653 (E_RNA)
where:
Base-Base interactions energy: -384.694
where: short stacking energy: -147.937
Base-Backbone interact. energy: -0.008
local terms energy: -155.221810
where:
bonds (distance) C4'-P energy: -26.901
bonds (distance) P-C4' energy: -27.712
flat angles C4'-P-C4' energy: -30.290
flat angles P-C4'-P energy: -22.086
tors. eta vs tors. theta energy: -48.233
Dist. restrs. and SS energy: 0.541 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 187
Temperature: 1.100000
Total energy: -522.541035 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.541035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.653393 (E_RNA)
where:
Base-Base interactions energy: -382.309
where: short stacking energy: -143.909
Base-Backbone interact. energy: -0.011
local terms energy: -140.333088
where:
bonds (distance) C4'-P energy: -22.910
bonds (distance) P-C4' energy: -18.858
flat angles C4'-P-C4' energy: -31.533
flat angles P-C4'-P energy: -20.273
tors. eta vs tors. theta energy: -46.759
Dist. restrs. and SS energy: 0.112 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 187
Temperature: 1.150000
Total energy: -539.264369 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.264369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.363493 (E_RNA)
where:
Base-Base interactions energy: -374.272
where: short stacking energy: -143.731
Base-Backbone interact. energy: -0.002
local terms energy: -165.089614
where:
bonds (distance) C4'-P energy: -32.482
bonds (distance) P-C4' energy: -35.558
flat angles C4'-P-C4' energy: -30.282
flat angles P-C4'-P energy: -19.355
tors. eta vs tors. theta energy: -47.413
Dist. restrs. and SS energy: 0.099 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 187
Temperature: 1.200000
Total energy: -514.715448 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.715448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.023169 (E_RNA)
where:
Base-Base interactions energy: -369.094
where: short stacking energy: -141.430
Base-Backbone interact. energy: -0.000
local terms energy: -145.928464
where:
bonds (distance) C4'-P energy: -23.414
bonds (distance) P-C4' energy: -28.554
flat angles C4'-P-C4' energy: -33.513
flat angles P-C4'-P energy: -14.721
tors. eta vs tors. theta energy: -45.727
Dist. restrs. and SS energy: 0.308 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 187
Temperature: 1.250000
Total energy: -473.170404 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -473.170404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -474.107517 (E_RNA)
where:
Base-Base interactions energy: -338.934
where: short stacking energy: -129.731
Base-Backbone interact. energy: -1.744
local terms energy: -133.429154
where:
bonds (distance) C4'-P energy: -23.431
bonds (distance) P-C4' energy: -26.410
flat angles C4'-P-C4' energy: -27.958
flat angles P-C4'-P energy: -23.026
tors. eta vs tors. theta energy: -32.604
Dist. restrs. and SS energy: 0.937 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 187
Temperature: 1.300000
Total energy: -489.349669 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -489.349669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -489.600476 (E_RNA)
where:
Base-Base interactions energy: -343.376
where: short stacking energy: -126.536
Base-Backbone interact. energy: -0.142
local terms energy: -146.082316
where:
bonds (distance) C4'-P energy: -24.589
bonds (distance) P-C4' energy: -29.633
flat angles C4'-P-C4' energy: -27.402
flat angles P-C4'-P energy: -23.200
tors. eta vs tors. theta energy: -41.258
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: 10, replica: 3
=====================================
Write number: 187
Temperature: 1.350000
Total energy: -421.173957 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -421.173957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -423.394207 (E_RNA)
where:
Base-Base interactions energy: -303.289
where: short stacking energy: -113.561
Base-Backbone interact. energy: 6.246
local terms energy: -126.856941
where:
bonds (distance) C4'-P energy: -14.673
bonds (distance) P-C4' energy: -28.356
flat angles C4'-P-C4' energy: -26.307
flat angles P-C4'-P energy: -23.673
tors. eta vs tors. theta energy: -33.848
Dist. restrs. and SS energy: 2.220 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.506 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 188
Temperature: 0.900000
Total energy: -547.739057 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.739057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.184727 (E_RNA)
where:
Base-Base interactions energy: -394.824
where: short stacking energy: -157.256
Base-Backbone interact. energy: -0.003
local terms energy: -153.357479
where:
bonds (distance) C4'-P energy: -25.995
bonds (distance) P-C4' energy: -28.166
flat angles C4'-P-C4' energy: -29.954
flat angles P-C4'-P energy: -23.522
tors. eta vs tors. theta energy: -45.721
Dist. restrs. and SS energy: 0.446 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 188
Temperature: 0.950000
Total energy: -549.173531 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.173531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.635827 (E_RNA)
where:
Base-Base interactions energy: -395.255
where: short stacking energy: -157.470
Base-Backbone interact. energy: -0.001
local terms energy: -155.311959
where:
bonds (distance) C4'-P energy: -24.149
bonds (distance) P-C4' energy: -26.725
flat angles C4'-P-C4' energy: -30.855
flat angles P-C4'-P energy: -23.927
tors. eta vs tors. theta energy: -49.656
Dist. restrs. and SS energy: 0.462 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.932 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 188
Temperature: 1.000000
Total energy: -532.785177 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.785177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.936893 (E_RNA)
where:
Base-Base interactions energy: -388.318
where: short stacking energy: -154.859
Base-Backbone interact. energy: -0.004
local terms energy: -144.614963
where:
bonds (distance) C4'-P energy: -24.235
bonds (distance) P-C4' energy: -28.353
flat angles C4'-P-C4' energy: -26.933
flat angles P-C4'-P energy: -18.942
tors. eta vs tors. theta energy: -46.151
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: 9
=====================================
Write number: 188
Temperature: 1.050000
Total energy: -545.733058 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.733058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.016239 (E_RNA)
where:
Base-Base interactions energy: -388.083
where: short stacking energy: -149.381
Base-Backbone interact. energy: -0.004
local terms energy: -158.776179
where:
bonds (distance) C4'-P energy: -25.746
bonds (distance) P-C4' energy: -31.991
flat angles C4'-P-C4' energy: -33.238
flat angles P-C4'-P energy: -20.842
tors. eta vs tors. theta energy: -46.959
Dist. restrs. and SS energy: 0.283 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.847 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 188
Temperature: 1.100000
Total energy: -532.916751 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.916751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.666317 (E_RNA)
where:
Base-Base interactions energy: -379.537
where: short stacking energy: -146.818
Base-Backbone interact. energy: -0.013
local terms energy: -154.115536
where:
bonds (distance) C4'-P energy: -27.144
bonds (distance) P-C4' energy: -27.064
flat angles C4'-P-C4' energy: -31.697
flat angles P-C4'-P energy: -24.005
tors. eta vs tors. theta energy: -44.206
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: 6, replica: 10
=====================================
Write number: 188
Temperature: 1.150000
Total energy: -518.810062 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.810062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.580206 (E_RNA)
where:
Base-Base interactions energy: -375.926
where: short stacking energy: -150.558
Base-Backbone interact. energy: -0.062
local terms energy: -143.706120
where:
bonds (distance) C4'-P energy: -23.834
bonds (distance) P-C4' energy: -27.064
flat angles C4'-P-C4' energy: -27.871
flat angles P-C4'-P energy: -16.852
tors. eta vs tors. theta energy: -48.085
Dist. restrs. and SS energy: 0.770 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.114 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 188
Temperature: 1.200000
Total energy: -492.939679 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -492.939679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -493.951674 (E_RNA)
where:
Base-Base interactions energy: -355.698
where: short stacking energy: -129.975
Base-Backbone interact. energy: 0.066
local terms energy: -138.319650
where:
bonds (distance) C4'-P energy: -22.955
bonds (distance) P-C4' energy: -23.572
flat angles C4'-P-C4' energy: -32.951
flat angles P-C4'-P energy: -24.524
tors. eta vs tors. theta energy: -34.317
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: 8, replica: 6
=====================================
Write number: 188
Temperature: 1.250000
Total energy: -501.651217 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.651217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.207003 (E_RNA)
where:
Base-Base interactions energy: -368.174
where: short stacking energy: -145.559
Base-Backbone interact. energy: -0.580
local terms energy: -133.453320
where:
bonds (distance) C4'-P energy: -24.375
bonds (distance) P-C4' energy: -23.303
flat angles C4'-P-C4' energy: -26.859
flat angles P-C4'-P energy: -17.462
tors. eta vs tors. theta energy: -41.455
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: 8
=====================================
Write number: 188
Temperature: 1.300000
Total energy: -480.047213 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -480.047213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -480.246633 (E_RNA)
where:
Base-Base interactions energy: -365.845
where: short stacking energy: -144.595
Base-Backbone interact. energy: -0.010
local terms energy: -114.392055
where:
bonds (distance) C4'-P energy: -14.063
bonds (distance) P-C4' energy: -2.550
flat angles C4'-P-C4' energy: -30.360
flat angles P-C4'-P energy: -23.072
tors. eta vs tors. theta energy: -44.347
Dist. restrs. and SS energy: 0.199 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 188
Temperature: 1.350000
Total energy: -431.410170 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -431.410170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -431.828456 (E_RNA)
where:
Base-Base interactions energy: -315.769
where: short stacking energy: -116.072
Base-Backbone interact. energy: 3.392
local terms energy: -119.893730
where:
bonds (distance) C4'-P energy: -28.573
bonds (distance) P-C4' energy: -15.369
flat angles C4'-P-C4' energy: -29.634
flat angles P-C4'-P energy: -13.512
tors. eta vs tors. theta energy: -32.806
Dist. restrs. and SS energy: 0.418 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.442 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 189
Temperature: 0.900000
Total energy: -562.868279 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.868279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.152861 (E_RNA)
where:
Base-Base interactions energy: -397.724
where: short stacking energy: -156.677
Base-Backbone interact. energy: -0.001
local terms energy: -165.428644
where:
bonds (distance) C4'-P energy: -33.033
bonds (distance) P-C4' energy: -29.441
flat angles C4'-P-C4' energy: -30.835
flat angles P-C4'-P energy: -21.351
tors. eta vs tors. theta energy: -50.769
Dist. restrs. and SS energy: 0.285 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 189
Temperature: 0.950000
Total energy: -554.748989 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.748989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.233611 (E_RNA)
where:
Base-Base interactions energy: -397.797
where: short stacking energy: -159.638
Base-Backbone interact. energy: -0.001
local terms energy: -157.435785
where:
bonds (distance) C4'-P energy: -24.615
bonds (distance) P-C4' energy: -27.976
flat angles C4'-P-C4' energy: -31.190
flat angles P-C4'-P energy: -22.605
tors. eta vs tors. theta energy: -51.050
Dist. restrs. and SS energy: 0.485 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 189
Temperature: 1.000000
Total energy: -540.628952 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.628952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.127723 (E_RNA)
where:
Base-Base interactions energy: -391.749
where: short stacking energy: -153.859
Base-Backbone interact. energy: 1.816
local terms energy: -153.604611
where:
bonds (distance) C4'-P energy: -26.733
bonds (distance) P-C4' energy: -24.273
flat angles C4'-P-C4' energy: -29.840
flat angles P-C4'-P energy: -24.026
tors. eta vs tors. theta energy: -48.734
Dist. restrs. and SS energy: 0.499 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.410 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 189
Temperature: 1.050000
Total energy: -515.957118 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.957118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.361556 (E_RNA)
where:
Base-Base interactions energy: -370.848
where: short stacking energy: -134.477
Base-Backbone interact. energy: -0.046
local terms energy: -145.466859
where:
bonds (distance) C4'-P energy: -28.281
bonds (distance) P-C4' energy: -26.790
flat angles C4'-P-C4' energy: -26.938
flat angles P-C4'-P energy: -21.626
tors. eta vs tors. theta energy: -41.831
Dist. restrs. and SS energy: 0.404 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 189
Temperature: 1.100000
Total energy: -532.992962 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.992962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.105536 (E_RNA)
where:
Base-Base interactions energy: -379.053
where: short stacking energy: -142.792
Base-Backbone interact. energy: -0.003
local terms energy: -154.049263
where:
bonds (distance) C4'-P energy: -21.257
bonds (distance) P-C4' energy: -28.452
flat angles C4'-P-C4' energy: -31.288
flat angles P-C4'-P energy: -23.629
tors. eta vs tors. theta energy: -49.423
Dist. restrs. and SS energy: 0.113 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 189
Temperature: 1.150000
Total energy: -534.189770 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.189770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.473148 (E_RNA)
where:
Base-Base interactions energy: -377.921
where: short stacking energy: -150.767
Base-Backbone interact. energy: -0.003
local terms energy: -156.549179
where:
bonds (distance) C4'-P energy: -27.713
bonds (distance) P-C4' energy: -28.636
flat angles C4'-P-C4' energy: -28.571
flat angles P-C4'-P energy: -22.543
tors. eta vs tors. theta energy: -49.087
Dist. restrs. and SS energy: 0.283 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 189
Temperature: 1.200000
Total energy: -495.603234 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -495.603234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -496.424341 (E_RNA)
where:
Base-Base interactions energy: -355.663
where: short stacking energy: -127.169
Base-Backbone interact. energy: -0.317
local terms energy: -140.444006
where:
bonds (distance) C4'-P energy: -21.470
bonds (distance) P-C4' energy: -24.337
flat angles C4'-P-C4' energy: -33.391
flat angles P-C4'-P energy: -26.407
tors. eta vs tors. theta energy: -34.839
Dist. restrs. and SS energy: 0.821 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 189
Temperature: 1.250000
Total energy: -483.016311 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -483.016311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -483.514070 (E_RNA)
where:
Base-Base interactions energy: -353.378
where: short stacking energy: -142.605
Base-Backbone interact. energy: -0.165
local terms energy: -129.971204
where:
bonds (distance) C4'-P energy: -21.233
bonds (distance) P-C4' energy: -24.998
flat angles C4'-P-C4' energy: -26.056
flat angles P-C4'-P energy: -14.013
tors. eta vs tors. theta energy: -43.672
Dist. restrs. and SS energy: 0.498 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 189
Temperature: 1.300000
Total energy: -505.725603 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.725603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.790015 (E_RNA)
where:
Base-Base interactions energy: -358.745
where: short stacking energy: -136.264
Base-Backbone interact. energy: -0.037
local terms energy: -147.007238
where:
bonds (distance) C4'-P energy: -20.583
bonds (distance) P-C4' energy: -27.460
flat angles C4'-P-C4' energy: -28.107
flat angles P-C4'-P energy: -23.547
tors. eta vs tors. theta energy: -47.310
Dist. restrs. and SS energy: 0.064 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 189
Temperature: 1.350000
Total energy: -434.965965 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -434.965965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -438.264420 (E_RNA)
where:
Base-Base interactions energy: -305.597
where: short stacking energy: -110.514
Base-Backbone interact. energy: -1.135
local terms energy: -134.512200
where:
bonds (distance) C4'-P energy: -26.552
bonds (distance) P-C4' energy: -25.592
flat angles C4'-P-C4' energy: -26.561
flat angles P-C4'-P energy: -23.429
tors. eta vs tors. theta energy: -32.379
Dist. restrs. and SS energy: 3.298 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.980 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 190
Temperature: 0.900000
Total energy: -558.958455 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.958455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.174716 (E_RNA)
where:
Base-Base interactions energy: -402.358
where: short stacking energy: -160.021
Base-Backbone interact. energy: -0.002
local terms energy: -156.814731
where:
bonds (distance) C4'-P energy: -23.772
bonds (distance) P-C4' energy: -28.952
flat angles C4'-P-C4' energy: -32.837
flat angles P-C4'-P energy: -23.699
tors. eta vs tors. theta energy: -47.555
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: 5
=====================================
Write number: 190
Temperature: 0.950000
Total energy: -550.672588 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.672588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.801653 (E_RNA)
where:
Base-Base interactions energy: -392.246
where: short stacking energy: -153.932
Base-Backbone interact. energy: -0.458
local terms energy: -158.097703
where:
bonds (distance) C4'-P energy: -27.222
bonds (distance) P-C4' energy: -29.031
flat angles C4'-P-C4' energy: -32.686
flat angles P-C4'-P energy: -22.530
tors. eta vs tors. theta energy: -46.628
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: 190
Temperature: 1.000000
Total energy: -550.196453 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.196453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.399729 (E_RNA)
where:
Base-Base interactions energy: -389.991
where: short stacking energy: -156.514
Base-Backbone interact. energy: -0.019
local terms energy: -160.390306
where:
bonds (distance) C4'-P energy: -27.025
bonds (distance) P-C4' energy: -31.006
flat angles C4'-P-C4' energy: -29.720
flat angles P-C4'-P energy: -22.933
tors. eta vs tors. theta energy: -49.707
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: 2
=====================================
Write number: 190
Temperature: 1.050000
Total energy: -524.096380 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.096380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.333737 (E_RNA)
where:
Base-Base interactions energy: -382.712
where: short stacking energy: -149.236
Base-Backbone interact. energy: -0.113
local terms energy: -141.509229
where:
bonds (distance) C4'-P energy: -17.382
bonds (distance) P-C4' energy: -35.897
flat angles C4'-P-C4' energy: -30.549
flat angles P-C4'-P energy: -13.479
tors. eta vs tors. theta energy: -44.203
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: 10
=====================================
Write number: 190
Temperature: 1.100000
Total energy: -536.721370 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.721370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.943396 (E_RNA)
where:
Base-Base interactions energy: -381.137
where: short stacking energy: -150.555
Base-Backbone interact. energy: -0.004
local terms energy: -155.801570
where:
bonds (distance) C4'-P energy: -18.126
bonds (distance) P-C4' energy: -32.675
flat angles C4'-P-C4' energy: -31.686
flat angles P-C4'-P energy: -25.901
tors. eta vs tors. theta energy: -47.413
Dist. restrs. and SS energy: 0.222 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 190
Temperature: 1.150000
Total energy: -527.550817 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.550817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.670497 (E_RNA)
where:
Base-Base interactions energy: -381.817
where: short stacking energy: -148.976
Base-Backbone interact. energy: -0.080
local terms energy: -145.772548
where:
bonds (distance) C4'-P energy: -25.770
bonds (distance) P-C4' energy: -26.547
flat angles C4'-P-C4' energy: -28.659
flat angles P-C4'-P energy: -16.662
tors. eta vs tors. theta energy: -48.135
Dist. restrs. and SS energy: 0.120 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 190
Temperature: 1.200000
Total energy: -501.041382 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.041382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.649422 (E_RNA)
where:
Base-Base interactions energy: -356.491
where: short stacking energy: -144.976
Base-Backbone interact. energy: -0.176
local terms energy: -145.147807
where:
bonds (distance) C4'-P energy: -27.973
bonds (distance) P-C4' energy: -27.054
flat angles C4'-P-C4' energy: -24.811
flat angles P-C4'-P energy: -22.815
tors. eta vs tors. theta energy: -42.496
Dist. restrs. and SS energy: 0.608 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.166 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 190
Temperature: 1.250000
Total energy: -471.981580 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -471.981580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -473.290061 (E_RNA)
where:
Base-Base interactions energy: -343.269
where: short stacking energy: -134.885
Base-Backbone interact. energy: 0.130
local terms energy: -130.150584
where:
bonds (distance) C4'-P energy: -22.260
bonds (distance) P-C4' energy: -31.268
flat angles C4'-P-C4' energy: -19.551
flat angles P-C4'-P energy: -20.828
tors. eta vs tors. theta energy: -36.244
Dist. restrs. and SS energy: 1.308 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 190
Temperature: 1.300000
Total energy: -516.052499 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.052499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.406663 (E_RNA)
where:
Base-Base interactions energy: -367.409
where: short stacking energy: -141.038
Base-Backbone interact. energy: -0.692
local terms energy: -148.306068
where:
bonds (distance) C4'-P energy: -26.705
bonds (distance) P-C4' energy: -25.460
flat angles C4'-P-C4' energy: -33.094
flat angles P-C4'-P energy: -17.129
tors. eta vs tors. theta energy: -45.917
Dist. restrs. and SS energy: 0.354 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 190
Temperature: 1.350000
Total energy: -444.477831 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -444.477831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -445.304147 (E_RNA)
where:
Base-Base interactions energy: -319.635
where: short stacking energy: -116.241
Base-Backbone interact. energy: 2.033
local terms energy: -132.921343
where:
bonds (distance) C4'-P energy: -17.786
bonds (distance) P-C4' energy: -29.745
flat angles C4'-P-C4' energy: -28.312
flat angles P-C4'-P energy: -21.390
tors. eta vs tors. theta energy: -35.688
Dist. restrs. and SS energy: 0.826 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 5.219 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 191
Temperature: 0.900000
Total energy: -565.459386 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.459386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.586913 (E_RNA)
where:
Base-Base interactions energy: -395.620
where: short stacking energy: -156.439
Base-Backbone interact. energy: -0.002
local terms energy: -169.965375
where:
bonds (distance) C4'-P energy: -29.263
bonds (distance) P-C4' energy: -30.330
flat angles C4'-P-C4' energy: -33.708
flat angles P-C4'-P energy: -27.029
tors. eta vs tors. theta energy: -49.636
Dist. restrs. and SS energy: 0.128 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 191
Temperature: 0.950000
Total energy: -550.830354 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.830354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.925976 (E_RNA)
where:
Base-Base interactions energy: -388.852
where: short stacking energy: -149.857
Base-Backbone interact. energy: -0.002
local terms energy: -162.072140
where:
bonds (distance) C4'-P energy: -26.127
bonds (distance) P-C4' energy: -33.576
flat angles C4'-P-C4' energy: -30.837
flat angles P-C4'-P energy: -23.080
tors. eta vs tors. theta energy: -48.453
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: 5
=====================================
Write number: 191
Temperature: 1.000000
Total energy: -545.991535 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.991535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.084842 (E_RNA)
where:
Base-Base interactions energy: -399.573
where: short stacking energy: -156.819
Base-Backbone interact. energy: 0.060
local terms energy: -146.571420
where:
bonds (distance) C4'-P energy: -19.034
bonds (distance) P-C4' energy: -23.890
flat angles C4'-P-C4' energy: -31.759
flat angles P-C4'-P energy: -23.838
tors. eta vs tors. theta energy: -48.050
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: 2
=====================================
Write number: 191
Temperature: 1.050000
Total energy: -526.059798 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.059798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.421190 (E_RNA)
where:
Base-Base interactions energy: -383.604
where: short stacking energy: -140.819
Base-Backbone interact. energy: -0.008
local terms energy: -142.809265
where:
bonds (distance) C4'-P energy: -24.884
bonds (distance) P-C4' energy: -22.268
flat angles C4'-P-C4' energy: -32.494
flat angles P-C4'-P energy: -21.228
tors. eta vs tors. theta energy: -41.935
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: 10
=====================================
Write number: 191
Temperature: 1.100000
Total energy: -528.449461 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.449461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.449461 (E_RNA)
where:
Base-Base interactions energy: -381.426
where: short stacking energy: -148.580
Base-Backbone interact. energy: -0.005
local terms energy: -147.018473
where:
bonds (distance) C4'-P energy: -26.273
bonds (distance) P-C4' energy: -26.252
flat angles C4'-P-C4' energy: -30.338
flat angles P-C4'-P energy: -18.235
tors. eta vs tors. theta energy: -45.921
Dist. restrs. and SS energy: -0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 191
Temperature: 1.150000
Total energy: -528.328203 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.328203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.417815 (E_RNA)
where:
Base-Base interactions energy: -376.289
where: short stacking energy: -149.395
Base-Backbone interact. energy: -0.165
local terms energy: -151.963137
where:
bonds (distance) C4'-P energy: -29.984
bonds (distance) P-C4' energy: -19.625
flat angles C4'-P-C4' energy: -31.245
flat angles P-C4'-P energy: -22.830
tors. eta vs tors. theta energy: -48.279
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: 7, replica: 8
=====================================
Write number: 191
Temperature: 1.200000
Total energy: -516.698507 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.698507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.099537 (E_RNA)
where:
Base-Base interactions energy: -368.689
where: short stacking energy: -138.465
Base-Backbone interact. energy: -0.094
local terms energy: -148.316039
where:
bonds (distance) C4'-P energy: -24.946
bonds (distance) P-C4' energy: -30.156
flat angles C4'-P-C4' energy: -26.589
flat angles P-C4'-P energy: -24.392
tors. eta vs tors. theta energy: -42.232
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: 6
=====================================
Write number: 191
Temperature: 1.250000
Total energy: -525.972614 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.972614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.650487 (E_RNA)
where:
Base-Base interactions energy: -367.581
where: short stacking energy: -146.403
Base-Backbone interact. energy: -0.668
local terms energy: -158.401168
where:
bonds (distance) C4'-P energy: -27.731
bonds (distance) P-C4' energy: -24.806
flat angles C4'-P-C4' energy: -32.352
flat angles P-C4'-P energy: -26.068
tors. eta vs tors. theta energy: -47.445
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: 7
=====================================
Write number: 191
Temperature: 1.300000
Total energy: -451.214292 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -451.214292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -455.443351 (E_RNA)
where:
Base-Base interactions energy: -338.046
where: short stacking energy: -116.071
Base-Backbone interact. energy: -0.668
local terms energy: -116.729562
where:
bonds (distance) C4'-P energy: -25.589
bonds (distance) P-C4' energy: -23.403
flat angles C4'-P-C4' energy: -27.606
flat angles P-C4'-P energy: -13.515
tors. eta vs tors. theta energy: -26.618
Dist. restrs. and SS energy: 4.229 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 191
Temperature: 1.350000
Total energy: -416.230910 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -416.230910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -417.543186 (E_RNA)
where:
Base-Base interactions energy: -306.804
where: short stacking energy: -108.928
Base-Backbone interact. energy: -1.312
local terms energy: -111.382708
where:
bonds (distance) C4'-P energy: -21.771
bonds (distance) P-C4' energy: -21.155
flat angles C4'-P-C4' energy: -25.013
flat angles P-C4'-P energy: -16.712
tors. eta vs tors. theta energy: -26.731
Dist. restrs. and SS energy: 1.312 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.955 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 192
Temperature: 0.900000
Total energy: -564.271481 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -564.271481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -564.626413 (E_RNA)
where:
Base-Base interactions energy: -399.279
where: short stacking energy: -157.517
Base-Backbone interact. energy: -0.041
local terms energy: -165.306370
where:
bonds (distance) C4'-P energy: -27.778
bonds (distance) P-C4' energy: -28.002
flat angles C4'-P-C4' energy: -35.360
flat angles P-C4'-P energy: -26.933
tors. eta vs tors. theta energy: -47.233
Dist. restrs. and SS energy: 0.355 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 192
Temperature: 0.950000
Total energy: -550.720864 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.720864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.852647 (E_RNA)
where:
Base-Base interactions energy: -386.273
where: short stacking energy: -157.188
Base-Backbone interact. energy: -0.003
local terms energy: -164.576256
where:
bonds (distance) C4'-P energy: -32.080
bonds (distance) P-C4' energy: -26.282
flat angles C4'-P-C4' energy: -32.024
flat angles P-C4'-P energy: -26.392
tors. eta vs tors. theta energy: -47.797
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: 192
Temperature: 1.000000
Total energy: -536.493951 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.493951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.688925 (E_RNA)
where:
Base-Base interactions energy: -389.648
where: short stacking energy: -149.241
Base-Backbone interact. energy: 0.717
local terms energy: -147.758646
where:
bonds (distance) C4'-P energy: -23.556
bonds (distance) P-C4' energy: -28.551
flat angles C4'-P-C4' energy: -29.501
flat angles P-C4'-P energy: -26.913
tors. eta vs tors. theta energy: -39.237
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: 192
Temperature: 1.050000
Total energy: -539.396703 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.396703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.002667 (E_RNA)
where:
Base-Base interactions energy: -388.253
where: short stacking energy: -150.503
Base-Backbone interact. energy: -0.008
local terms energy: -151.741588
where:
bonds (distance) C4'-P energy: -24.737
bonds (distance) P-C4' energy: -24.333
flat angles C4'-P-C4' energy: -32.228
flat angles P-C4'-P energy: -23.266
tors. eta vs tors. theta energy: -47.177
Dist. restrs. and SS energy: 0.606 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 192
Temperature: 1.100000
Total energy: -542.347112 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.347112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.633069 (E_RNA)
where:
Base-Base interactions energy: -391.480
where: short stacking energy: -150.745
Base-Backbone interact. energy: -0.003
local terms energy: -154.502549
where:
bonds (distance) C4'-P energy: -22.534
bonds (distance) P-C4' energy: -30.215
flat angles C4'-P-C4' energy: -31.053
flat angles P-C4'-P energy: -20.681
tors. eta vs tors. theta energy: -50.019
Dist. restrs. and SS energy: 0.286 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.352 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 192
Temperature: 1.150000
Total energy: -515.003500 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.003500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.171011 (E_RNA)
where:
Base-Base interactions energy: -370.927
where: short stacking energy: -139.298
Base-Backbone interact. energy: 0.301
local terms energy: -144.545400
where:
bonds (distance) C4'-P energy: -26.276
bonds (distance) P-C4' energy: -25.987
flat angles C4'-P-C4' energy: -27.387
flat angles P-C4'-P energy: -20.612
tors. eta vs tors. theta energy: -44.282
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: 192
Temperature: 1.200000
Total energy: -520.330194 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.330194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.627999 (E_RNA)
where:
Base-Base interactions energy: -382.927
where: short stacking energy: -147.453
Base-Backbone interact. energy: -0.000
local terms energy: -137.700966
where:
bonds (distance) C4'-P energy: -21.462
bonds (distance) P-C4' energy: -24.271
flat angles C4'-P-C4' energy: -28.421
flat angles P-C4'-P energy: -19.874
tors. eta vs tors. theta energy: -43.673
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: 8
=====================================
Write number: 192
Temperature: 1.250000
Total energy: -516.019289 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.019289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.190546 (E_RNA)
where:
Base-Base interactions energy: -379.051
where: short stacking energy: -151.230
Base-Backbone interact. energy: -0.002
local terms energy: -137.136908
where:
bonds (distance) C4'-P energy: -26.140
bonds (distance) P-C4' energy: -25.153
flat angles C4'-P-C4' energy: -21.052
flat angles P-C4'-P energy: -18.537
tors. eta vs tors. theta energy: -46.254
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: 3
=====================================
Write number: 192
Temperature: 1.300000
Total energy: -442.932004 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -442.932004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -446.774653 (E_RNA)
where:
Base-Base interactions energy: -314.040
where: short stacking energy: -118.515
Base-Backbone interact. energy: -0.400
local terms energy: -135.624305
where:
bonds (distance) C4'-P energy: -20.253
bonds (distance) P-C4' energy: -29.585
flat angles C4'-P-C4' energy: -23.208
flat angles P-C4'-P energy: -24.286
tors. eta vs tors. theta energy: -38.292
Dist. restrs. and SS energy: 3.843 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.290 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 192
Temperature: 1.350000
Total energy: -428.932447 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -428.932447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -432.604524 (E_RNA)
where:
Base-Base interactions energy: -305.843
where: short stacking energy: -114.052
Base-Backbone interact. energy: -0.600
local terms energy: -126.161300
where:
bonds (distance) C4'-P energy: -22.128
bonds (distance) P-C4' energy: -26.147
flat angles C4'-P-C4' energy: -27.711
flat angles P-C4'-P energy: -17.016
tors. eta vs tors. theta energy: -33.159
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: 1, replica: 4
=====================================
Write number: 193
Temperature: 0.900000
Total energy: -558.069081 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.069081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.262869 (E_RNA)
where:
Base-Base interactions energy: -393.859
where: short stacking energy: -155.329
Base-Backbone interact. energy: -0.588
local terms energy: -163.816129
where:
bonds (distance) C4'-P energy: -29.886
bonds (distance) P-C4' energy: -33.217
flat angles C4'-P-C4' energy: -29.096
flat angles P-C4'-P energy: -24.023
tors. eta vs tors. theta energy: -47.594
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: 2
=====================================
Write number: 193
Temperature: 0.950000
Total energy: -547.932313 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.932313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.208305 (E_RNA)
where:
Base-Base interactions energy: -399.182
where: short stacking energy: -156.691
Base-Backbone interact. energy: -0.228
local terms energy: -148.798174
where:
bonds (distance) C4'-P energy: -27.841
bonds (distance) P-C4' energy: -25.693
flat angles C4'-P-C4' energy: -29.506
flat angles P-C4'-P energy: -19.871
tors. eta vs tors. theta energy: -45.887
Dist. restrs. and SS energy: 0.276 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 193
Temperature: 1.000000
Total energy: -540.501196 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.501196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.956730 (E_RNA)
where:
Base-Base interactions energy: -386.789
where: short stacking energy: -152.947
Base-Backbone interact. energy: -0.285
local terms energy: -153.883355
where:
bonds (distance) C4'-P energy: -22.384
bonds (distance) P-C4' energy: -25.330
flat angles C4'-P-C4' energy: -35.691
flat angles P-C4'-P energy: -21.071
tors. eta vs tors. theta energy: -49.407
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: 9
=====================================
Write number: 193
Temperature: 1.050000
Total energy: -537.087359 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.087359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.461164 (E_RNA)
where:
Base-Base interactions energy: -386.700
where: short stacking energy: -153.197
Base-Backbone interact. energy: -0.001
local terms energy: -157.140624
where:
bonds (distance) C4'-P energy: -24.267
bonds (distance) P-C4' energy: -30.290
flat angles C4'-P-C4' energy: -29.457
flat angles P-C4'-P energy: -25.620
tors. eta vs tors. theta energy: -47.506
Dist. restrs. and SS energy: 0.374 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 6.380 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 193
Temperature: 1.100000
Total energy: -530.888658 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.888658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.330679 (E_RNA)
where:
Base-Base interactions energy: -389.868
where: short stacking energy: -154.989
Base-Backbone interact. energy: -0.007
local terms energy: -141.455596
where:
bonds (distance) C4'-P energy: -23.547
bonds (distance) P-C4' energy: -20.098
flat angles C4'-P-C4' energy: -28.970
flat angles P-C4'-P energy: -20.491
tors. eta vs tors. theta energy: -48.348
Dist. restrs. and SS energy: 0.442 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 193
Temperature: 1.150000
Total energy: -533.059369 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.059369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.269347 (E_RNA)
where:
Base-Base interactions energy: -384.889
where: short stacking energy: -151.678
Base-Backbone interact. energy: -0.003
local terms energy: -148.377206
where:
bonds (distance) C4'-P energy: -25.624
bonds (distance) P-C4' energy: -26.258
flat angles C4'-P-C4' energy: -28.630
flat angles P-C4'-P energy: -21.611
tors. eta vs tors. theta energy: -46.254
Dist. restrs. and SS energy: 0.210 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 193
Temperature: 1.200000
Total energy: -518.641779 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.641779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.816271 (E_RNA)
where:
Base-Base interactions energy: -374.554
where: short stacking energy: -148.803
Base-Backbone interact. energy: -0.162
local terms energy: -145.075160
where:
bonds (distance) C4'-P energy: -23.105
bonds (distance) P-C4' energy: -24.994
flat angles C4'-P-C4' energy: -28.120
flat angles P-C4'-P energy: -21.067
tors. eta vs tors. theta energy: -47.789
Dist. restrs. and SS energy: 0.174 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.976 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 193
Temperature: 1.250000
Total energy: -507.615350 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.615350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.354876 (E_RNA)
where:
Base-Base interactions energy: -356.628
where: short stacking energy: -138.992
Base-Backbone interact. energy: -0.217
local terms energy: -151.510174
where:
bonds (distance) C4'-P energy: -27.053
bonds (distance) P-C4' energy: -29.215
flat angles C4'-P-C4' energy: -25.715
flat angles P-C4'-P energy: -25.482
tors. eta vs tors. theta energy: -44.044
Dist. restrs. and SS energy: 0.740 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 193
Temperature: 1.300000
Total energy: -434.436141 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -434.436141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -441.739647 (E_RNA)
where:
Base-Base interactions energy: -328.323
where: short stacking energy: -124.005
Base-Backbone interact. energy: 2.135
local terms energy: -115.551810
where:
bonds (distance) C4'-P energy: -15.508
bonds (distance) P-C4' energy: -21.323
flat angles C4'-P-C4' energy: -26.593
flat angles P-C4'-P energy: -19.375
tors. eta vs tors. theta energy: -32.754
Dist. restrs. and SS energy: 7.304 (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: 7
=====================================
Write number: 193
Temperature: 1.350000
Total energy: -445.324684 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -445.324684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -445.856089 (E_RNA)
where:
Base-Base interactions energy: -325.559
where: short stacking energy: -115.856
Base-Backbone interact. energy: -1.460
local terms energy: -118.837087
where:
bonds (distance) C4'-P energy: -24.529
bonds (distance) P-C4' energy: -17.217
flat angles C4'-P-C4' energy: -22.711
flat angles P-C4'-P energy: -22.399
tors. eta vs tors. theta energy: -31.982
Dist. restrs. and SS energy: 0.531 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 194
Temperature: 0.900000
Total energy: -568.800792 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -568.800792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -569.135776 (E_RNA)
where:
Base-Base interactions energy: -401.189
where: short stacking energy: -159.368
Base-Backbone interact. energy: -0.365
local terms energy: -167.581385
where:
bonds (distance) C4'-P energy: -30.199
bonds (distance) P-C4' energy: -25.037
flat angles C4'-P-C4' energy: -34.689
flat angles P-C4'-P energy: -26.927
tors. eta vs tors. theta energy: -50.730
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: 2
=====================================
Write number: 194
Temperature: 0.950000
Total energy: -541.756226 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.756226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.985991 (E_RNA)
where:
Base-Base interactions energy: -390.538
where: short stacking energy: -157.011
Base-Backbone interact. energy: -0.029
local terms energy: -151.419374
where:
bonds (distance) C4'-P energy: -25.326
bonds (distance) P-C4' energy: -27.072
flat angles C4'-P-C4' energy: -30.518
flat angles P-C4'-P energy: -22.309
tors. eta vs tors. theta energy: -46.194
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: 1
=====================================
Write number: 194
Temperature: 1.000000
Total energy: -541.946481 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.946481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.973777 (E_RNA)
where:
Base-Base interactions energy: -389.424
where: short stacking energy: -151.208
Base-Backbone interact. energy: -0.001
local terms energy: -152.639158
where:
bonds (distance) C4'-P energy: -28.917
bonds (distance) P-C4' energy: -27.791
flat angles C4'-P-C4' energy: -28.132
flat angles P-C4'-P energy: -22.404
tors. eta vs tors. theta energy: -45.396
Dist. restrs. and SS energy: 0.027 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.090 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 194
Temperature: 1.050000
Total energy: -537.136828 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.136828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.434452 (E_RNA)
where:
Base-Base interactions energy: -383.278
where: short stacking energy: -150.435
Base-Backbone interact. energy: -0.289
local terms energy: -154.981568
where:
bonds (distance) C4'-P energy: -28.955
bonds (distance) P-C4' energy: -25.016
flat angles C4'-P-C4' energy: -31.439
flat angles P-C4'-P energy: -21.515
tors. eta vs tors. theta energy: -48.057
Dist. restrs. and SS energy: 0.298 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.114 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 194
Temperature: 1.100000
Total energy: -536.068909 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.068909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.271512 (E_RNA)
where:
Base-Base interactions energy: -386.856
where: short stacking energy: -153.617
Base-Backbone interact. energy: -0.239
local terms energy: -149.176277
where:
bonds (distance) C4'-P energy: -20.659
bonds (distance) P-C4' energy: -28.155
flat angles C4'-P-C4' energy: -30.930
flat angles P-C4'-P energy: -22.135
tors. eta vs tors. theta energy: -47.298
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: 5
=====================================
Write number: 194
Temperature: 1.150000
Total energy: -519.710265 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.710265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.227942 (E_RNA)
where:
Base-Base interactions energy: -369.210
where: short stacking energy: -146.049
Base-Backbone interact. energy: -0.090
local terms energy: -150.927826
where:
bonds (distance) C4'-P energy: -25.343
bonds (distance) P-C4' energy: -23.814
flat angles C4'-P-C4' energy: -31.939
flat angles P-C4'-P energy: -21.048
tors. eta vs tors. theta energy: -48.783
Dist. restrs. and SS energy: 0.518 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 194
Temperature: 1.200000
Total energy: -499.413501 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.413501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.483599 (E_RNA)
where:
Base-Base interactions energy: -361.520
where: short stacking energy: -140.065
Base-Backbone interact. energy: -0.010
local terms energy: -138.954044
where:
bonds (distance) C4'-P energy: -26.690
bonds (distance) P-C4' energy: -19.012
flat angles C4'-P-C4' energy: -30.956
flat angles P-C4'-P energy: -17.971
tors. eta vs tors. theta energy: -44.326
Dist. restrs. and SS energy: 1.070 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 194
Temperature: 1.250000
Total energy: -504.614341 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.614341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.461803 (E_RNA)
where:
Base-Base interactions energy: -374.033
where: short stacking energy: -151.639
Base-Backbone interact. energy: -0.004
local terms energy: -131.424795
where:
bonds (distance) C4'-P energy: -14.834
bonds (distance) P-C4' energy: -23.697
flat angles C4'-P-C4' energy: -26.278
flat angles P-C4'-P energy: -20.308
tors. eta vs tors. theta energy: -46.309
Dist. restrs. and SS energy: 0.847 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 194
Temperature: 1.300000
Total energy: -456.285402 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -456.285402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -461.352199 (E_RNA)
where:
Base-Base interactions energy: -340.300
where: short stacking energy: -132.884
Base-Backbone interact. energy: 1.403
local terms energy: -122.455138
where:
bonds (distance) C4'-P energy: -18.026
bonds (distance) P-C4' energy: -26.798
flat angles C4'-P-C4' energy: -24.174
flat angles P-C4'-P energy: -20.553
tors. eta vs tors. theta energy: -32.904
Dist. restrs. and SS energy: 5.067 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 194
Temperature: 1.350000
Total energy: -439.124709 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -439.124709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -445.122178 (E_RNA)
where:
Base-Base interactions energy: -318.747
where: short stacking energy: -115.038
Base-Backbone interact. energy: 4.203
local terms energy: -130.578624
where:
bonds (distance) C4'-P energy: -23.779
bonds (distance) P-C4' energy: -21.479
flat angles C4'-P-C4' energy: -25.225
flat angles P-C4'-P energy: -23.339
tors. eta vs tors. theta energy: -36.756
Dist. restrs. and SS energy: 5.997 (S_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: 195
Temperature: 0.900000
Total energy: -560.522084 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.522084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.736937 (E_RNA)
where:
Base-Base interactions energy: -393.775
where: short stacking energy: -155.970
Base-Backbone interact. energy: -0.003
local terms energy: -166.958426
where:
bonds (distance) C4'-P energy: -27.474
bonds (distance) P-C4' energy: -32.555
flat angles C4'-P-C4' energy: -33.913
flat angles P-C4'-P energy: -27.089
tors. eta vs tors. theta energy: -45.927
Dist. restrs. and SS energy: 0.215 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 195
Temperature: 0.950000
Total energy: -561.228775 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.228775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.631793 (E_RNA)
where:
Base-Base interactions energy: -398.467
where: short stacking energy: -159.170
Base-Backbone interact. energy: -0.001
local terms energy: -164.128737
where:
bonds (distance) C4'-P energy: -27.782
bonds (distance) P-C4' energy: -27.722
flat angles C4'-P-C4' energy: -33.444
flat angles P-C4'-P energy: -25.450
tors. eta vs tors. theta energy: -49.731
Dist. restrs. and SS energy: 0.403 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.964 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 195
Temperature: 1.000000
Total energy: -540.238125 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.238125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.004757 (E_RNA)
where:
Base-Base interactions energy: -378.118
where: short stacking energy: -149.610
Base-Backbone interact. energy: -0.036
local terms energy: -162.850524
where:
bonds (distance) C4'-P energy: -29.055
bonds (distance) P-C4' energy: -31.155
flat angles C4'-P-C4' energy: -31.902
flat angles P-C4'-P energy: -23.296
tors. eta vs tors. theta energy: -47.442
Dist. restrs. and SS energy: 0.767 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 195
Temperature: 1.050000
Total energy: -544.669325 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.669325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.866272 (E_RNA)
where:
Base-Base interactions energy: -390.156
where: short stacking energy: -156.541
Base-Backbone interact. energy: -0.001
local terms energy: -155.474076
where:
bonds (distance) C4'-P energy: -21.984
bonds (distance) P-C4' energy: -26.583
flat angles C4'-P-C4' energy: -31.956
flat angles P-C4'-P energy: -24.991
tors. eta vs tors. theta energy: -49.961
Dist. restrs. and SS energy: 0.197 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.765 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 195
Temperature: 1.100000
Total energy: -534.735148 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.735148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.842890 (E_RNA)
where:
Base-Base interactions energy: -380.083
where: short stacking energy: -144.049
Base-Backbone interact. energy: -0.793
local terms energy: -153.967219
where:
bonds (distance) C4'-P energy: -21.245
bonds (distance) P-C4' energy: -28.287
flat angles C4'-P-C4' energy: -31.329
flat angles P-C4'-P energy: -26.030
tors. eta vs tors. theta energy: -47.076
Dist. restrs. and SS energy: 0.108 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 195
Temperature: 1.150000
Total energy: -523.603882 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.603882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.878433 (E_RNA)
where:
Base-Base interactions energy: -377.373
where: short stacking energy: -143.604
Base-Backbone interact. energy: -0.007
local terms energy: -147.018923
where:
bonds (distance) C4'-P energy: -23.964
bonds (distance) P-C4' energy: -19.541
flat angles C4'-P-C4' energy: -31.117
flat angles P-C4'-P energy: -26.666
tors. eta vs tors. theta energy: -45.730
Dist. restrs. and SS energy: 0.275 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.521 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 195
Temperature: 1.200000
Total energy: -507.182281 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.182281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.371780 (E_RNA)
where:
Base-Base interactions energy: -355.939
where: short stacking energy: -136.046
Base-Backbone interact. energy: -0.011
local terms energy: -151.421387
where:
bonds (distance) C4'-P energy: -31.154
bonds (distance) P-C4' energy: -26.342
flat angles C4'-P-C4' energy: -26.407
flat angles P-C4'-P energy: -23.836
tors. eta vs tors. theta energy: -43.682
Dist. restrs. and SS energy: 0.189 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 195
Temperature: 1.250000
Total energy: -515.320081 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.320081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.588352 (E_RNA)
where:
Base-Base interactions energy: -366.155
where: short stacking energy: -144.653
Base-Backbone interact. energy: -0.290
local terms energy: -149.143388
where:
bonds (distance) C4'-P energy: -28.734
bonds (distance) P-C4' energy: -26.667
flat angles C4'-P-C4' energy: -30.485
flat angles P-C4'-P energy: -19.291
tors. eta vs tors. theta energy: -43.965
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: 9, replica: 7
=====================================
Write number: 195
Temperature: 1.300000
Total energy: -434.945378 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -434.945378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -439.807099 (E_RNA)
where:
Base-Base interactions energy: -332.012
where: short stacking energy: -118.240
Base-Backbone interact. energy: 1.141
local terms energy: -108.936052
where:
bonds (distance) C4'-P energy: -26.807
bonds (distance) P-C4' energy: -17.523
flat angles C4'-P-C4' energy: -19.434
flat angles P-C4'-P energy: -15.265
tors. eta vs tors. theta energy: -29.907
Dist. restrs. and SS energy: 4.862 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 195
Temperature: 1.350000
Total energy: -458.738887 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -458.738887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -460.341100 (E_RNA)
where:
Base-Base interactions energy: -337.166
where: short stacking energy: -127.231
Base-Backbone interact. energy: 2.697
local terms energy: -125.872755
where:
bonds (distance) C4'-P energy: -20.383
bonds (distance) P-C4' energy: -24.154
flat angles C4'-P-C4' energy: -27.279
flat angles P-C4'-P energy: -20.579
tors. eta vs tors. theta energy: -33.478
Dist. restrs. and SS energy: 1.602 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 196
Temperature: 0.900000
Total energy: -568.815954 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -568.815954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -569.274911 (E_RNA)
where:
Base-Base interactions energy: -399.304
where: short stacking energy: -162.037
Base-Backbone interact. energy: -0.240
local terms energy: -169.731103
where:
bonds (distance) C4'-P energy: -28.212
bonds (distance) P-C4' energy: -33.134
flat angles C4'-P-C4' energy: -32.484
flat angles P-C4'-P energy: -26.310
tors. eta vs tors. theta energy: -49.591
Dist. restrs. and SS energy: 0.459 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 196
Temperature: 0.950000
Total energy: -551.877737 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.877737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.284746 (E_RNA)
where:
Base-Base interactions energy: -388.782
where: short stacking energy: -151.155
Base-Backbone interact. energy: -0.014
local terms energy: -163.489034
where:
bonds (distance) C4'-P energy: -29.022
bonds (distance) P-C4' energy: -26.637
flat angles C4'-P-C4' energy: -32.611
flat angles P-C4'-P energy: -26.716
tors. eta vs tors. theta energy: -48.503
Dist. restrs. and SS energy: 0.407 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 196
Temperature: 1.000000
Total energy: -542.878542 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.878542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.424055 (E_RNA)
where:
Base-Base interactions energy: -391.504
where: short stacking energy: -157.352
Base-Backbone interact. energy: -0.151
local terms energy: -151.769160
where:
bonds (distance) C4'-P energy: -23.494
bonds (distance) P-C4' energy: -21.923
flat angles C4'-P-C4' energy: -33.070
flat angles P-C4'-P energy: -25.334
tors. eta vs tors. theta energy: -47.948
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: 2
=====================================
Write number: 196
Temperature: 1.050000
Total energy: -534.231250 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.231250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.634511 (E_RNA)
where:
Base-Base interactions energy: -387.370
where: short stacking energy: -153.259
Base-Backbone interact. energy: -0.482
local terms energy: -146.782779
where:
bonds (distance) C4'-P energy: -26.902
bonds (distance) P-C4' energy: -20.355
flat angles C4'-P-C4' energy: -29.120
flat angles P-C4'-P energy: -24.835
tors. eta vs tors. theta energy: -45.571
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: 196
Temperature: 1.100000
Total energy: -529.075299 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.075299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.438195 (E_RNA)
where:
Base-Base interactions energy: -373.298
where: short stacking energy: -142.541
Base-Backbone interact. energy: -0.004
local terms energy: -156.136325
where:
bonds (distance) C4'-P energy: -20.561
bonds (distance) P-C4' energy: -31.968
flat angles C4'-P-C4' energy: -31.659
flat angles P-C4'-P energy: -24.020
tors. eta vs tors. theta energy: -47.928
Dist. restrs. and SS energy: 0.363 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 196
Temperature: 1.150000
Total energy: -526.225824 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.225824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.385687 (E_RNA)
where:
Base-Base interactions energy: -379.066
where: short stacking energy: -152.763
Base-Backbone interact. energy: -0.004
local terms energy: -147.315613
where:
bonds (distance) C4'-P energy: -28.711
bonds (distance) P-C4' energy: -22.054
flat angles C4'-P-C4' energy: -29.543
flat angles P-C4'-P energy: -20.633
tors. eta vs tors. theta energy: -46.375
Dist. restrs. and SS energy: 0.160 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 196
Temperature: 1.200000
Total energy: -528.603535 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.603535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.648241 (E_RNA)
where:
Base-Base interactions energy: -379.926
where: short stacking energy: -153.490
Base-Backbone interact. energy: -0.001
local terms energy: -148.720772
where:
bonds (distance) C4'-P energy: -17.788
bonds (distance) P-C4' energy: -31.336
flat angles C4'-P-C4' energy: -32.629
flat angles P-C4'-P energy: -22.060
tors. eta vs tors. theta energy: -44.909
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: 5
=====================================
Write number: 196
Temperature: 1.250000
Total energy: -502.102570 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.102570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.937403 (E_RNA)
where:
Base-Base interactions energy: -377.146
where: short stacking energy: -150.867
Base-Backbone interact. energy: -0.008
local terms energy: -125.783250
where:
bonds (distance) C4'-P energy: -17.718
bonds (distance) P-C4' energy: -20.826
flat angles C4'-P-C4' energy: -21.907
flat angles P-C4'-P energy: -19.469
tors. eta vs tors. theta energy: -45.864
Dist. restrs. and SS energy: 0.835 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 196
Temperature: 1.300000
Total energy: -443.816449 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -443.816449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -445.813441 (E_RNA)
where:
Base-Base interactions energy: -315.461
where: short stacking energy: -119.866
Base-Backbone interact. energy: -0.690
local terms energy: -129.662475
where:
bonds (distance) C4'-P energy: -17.454
bonds (distance) P-C4' energy: -28.956
flat angles C4'-P-C4' energy: -27.320
flat angles P-C4'-P energy: -22.809
tors. eta vs tors. theta energy: -33.124
Dist. restrs. and SS energy: 1.997 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 196
Temperature: 1.350000
Total energy: -450.685575 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -450.685575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -453.423633 (E_RNA)
where:
Base-Base interactions energy: -337.904
where: short stacking energy: -120.608
Base-Backbone interact. energy: 1.073
local terms energy: -116.592800
where:
bonds (distance) C4'-P energy: -15.678
bonds (distance) P-C4' energy: -22.284
flat angles C4'-P-C4' energy: -28.535
flat angles P-C4'-P energy: -14.262
tors. eta vs tors. theta energy: -35.832
Dist. restrs. and SS energy: 2.738 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 197
Temperature: 0.900000
Total energy: -563.098262 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.098262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.418608 (E_RNA)
where:
Base-Base interactions energy: -409.526
where: short stacking energy: -162.851
Base-Backbone interact. energy: 1.364
local terms energy: -155.256874
where:
bonds (distance) C4'-P energy: -24.338
bonds (distance) P-C4' energy: -24.264
flat angles C4'-P-C4' energy: -34.702
flat angles P-C4'-P energy: -22.238
tors. eta vs tors. theta energy: -49.715
Dist. restrs. and SS energy: 0.320 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 197
Temperature: 0.950000
Total energy: -546.733182 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.733182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.163501 (E_RNA)
where:
Base-Base interactions energy: -384.852
where: short stacking energy: -157.780
Base-Backbone interact. energy: -0.307
local terms energy: -162.004532
where:
bonds (distance) C4'-P energy: -29.206
bonds (distance) P-C4' energy: -27.705
flat angles C4'-P-C4' energy: -31.899
flat angles P-C4'-P energy: -23.515
tors. eta vs tors. theta energy: -49.680
Dist. restrs. and SS energy: 0.430 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 197
Temperature: 1.000000
Total energy: -536.919992 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.919992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.232813 (E_RNA)
where:
Base-Base interactions energy: -386.271
where: short stacking energy: -151.736
Base-Backbone interact. energy: -0.012
local terms energy: -151.672580
where:
bonds (distance) C4'-P energy: -26.521
bonds (distance) P-C4' energy: -21.807
flat angles C4'-P-C4' energy: -32.413
flat angles P-C4'-P energy: -22.799
tors. eta vs tors. theta energy: -48.132
Dist. restrs. and SS energy: 0.313 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.723 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 197
Temperature: 1.050000
Total energy: -541.721435 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.721435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.257508 (E_RNA)
where:
Base-Base interactions energy: -385.203
where: short stacking energy: -157.618
Base-Backbone interact. energy: -0.039
local terms energy: -158.005704
where:
bonds (distance) C4'-P energy: -21.517
bonds (distance) P-C4' energy: -32.746
flat angles C4'-P-C4' energy: -32.776
flat angles P-C4'-P energy: -24.715
tors. eta vs tors. theta energy: -46.252
Dist. restrs. and SS energy: 0.536 (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: 2
=====================================
Write number: 197
Temperature: 1.100000
Total energy: -526.906565 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.906565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.151022 (E_RNA)
where:
Base-Base interactions energy: -381.900
where: short stacking energy: -148.922
Base-Backbone interact. energy: -0.003
local terms energy: -145.248564
where:
bonds (distance) C4'-P energy: -25.288
bonds (distance) P-C4' energy: -28.835
flat angles C4'-P-C4' energy: -25.607
flat angles P-C4'-P energy: -22.725
tors. eta vs tors. theta energy: -42.794
Dist. restrs. and SS energy: 0.244 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 197
Temperature: 1.150000
Total energy: -517.404777 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.404777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.334909 (E_RNA)
where:
Base-Base interactions energy: -378.196
where: short stacking energy: -151.076
Base-Backbone interact. energy: -0.518
local terms energy: -139.620806
where:
bonds (distance) C4'-P energy: -19.713
bonds (distance) P-C4' energy: -20.883
flat angles C4'-P-C4' energy: -29.174
flat angles P-C4'-P energy: -24.861
tors. eta vs tors. theta energy: -44.990
Dist. restrs. and SS energy: 0.930 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 197
Temperature: 1.200000
Total energy: -512.802138 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.802138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.436919 (E_RNA)
where:
Base-Base interactions energy: -371.190
where: short stacking energy: -145.475
Base-Backbone interact. energy: -0.242
local terms energy: -142.005234
where:
bonds (distance) C4'-P energy: -26.690
bonds (distance) P-C4' energy: -22.509
flat angles C4'-P-C4' energy: -24.622
flat angles P-C4'-P energy: -22.445
tors. eta vs tors. theta energy: -45.740
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: 5
=====================================
Write number: 197
Temperature: 1.250000
Total energy: -518.477875 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.477875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.039865 (E_RNA)
where:
Base-Base interactions energy: -384.237
where: short stacking energy: -148.844
Base-Backbone interact. energy: -0.071
local terms energy: -135.030394
where:
bonds (distance) C4'-P energy: -13.914
bonds (distance) P-C4' energy: -28.318
flat angles C4'-P-C4' energy: -25.208
flat angles P-C4'-P energy: -21.597
tors. eta vs tors. theta energy: -45.994
Dist. restrs. and SS energy: 0.562 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.298 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 197
Temperature: 1.300000
Total energy: -465.128103 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -465.128103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -467.554130 (E_RNA)
where:
Base-Base interactions energy: -345.754
where: short stacking energy: -123.961
Base-Backbone interact. energy: 0.376
local terms energy: -122.604412
where:
bonds (distance) C4'-P energy: -9.767
bonds (distance) P-C4' energy: -32.142
flat angles C4'-P-C4' energy: -24.119
flat angles P-C4'-P energy: -23.590
tors. eta vs tors. theta energy: -32.986
Dist. restrs. and SS energy: 2.426 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.428 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 197
Temperature: 1.350000
Total energy: -434.959158 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -434.959158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -436.313702 (E_RNA)
where:
Base-Base interactions energy: -314.578
where: short stacking energy: -108.673
Base-Backbone interact. energy: -1.034
local terms energy: -120.701350
where:
bonds (distance) C4'-P energy: -18.835
bonds (distance) P-C4' energy: -26.282
flat angles C4'-P-C4' energy: -20.304
flat angles P-C4'-P energy: -21.476
tors. eta vs tors. theta energy: -33.804
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: 4
=====================================
Write number: 198
Temperature: 0.900000
Total energy: -568.086753 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -568.086753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -568.292325 (E_RNA)
where:
Base-Base interactions energy: -407.859
where: short stacking energy: -165.533
Base-Backbone interact. energy: -0.239
local terms energy: -160.193842
where:
bonds (distance) C4'-P energy: -30.170
bonds (distance) P-C4' energy: -24.615
flat angles C4'-P-C4' energy: -33.234
flat angles P-C4'-P energy: -21.571
tors. eta vs tors. theta energy: -50.603
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: 6
=====================================
Write number: 198
Temperature: 0.950000
Total energy: -553.289490 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.289490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.722280 (E_RNA)
where:
Base-Base interactions energy: -399.901
where: short stacking energy: -152.278
Base-Backbone interact. energy: -0.588
local terms energy: -153.234003
where:
bonds (distance) C4'-P energy: -25.502
bonds (distance) P-C4' energy: -29.382
flat angles C4'-P-C4' energy: -28.206
flat angles P-C4'-P energy: -22.129
tors. eta vs tors. theta energy: -48.014
Dist. restrs. and SS energy: 0.433 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 198
Temperature: 1.000000
Total energy: -546.328590 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.328590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.493094 (E_RNA)
where:
Base-Base interactions energy: -388.489
where: short stacking energy: -152.303
Base-Backbone interact. energy: -0.048
local terms energy: -157.956850
where:
bonds (distance) C4'-P energy: -24.413
bonds (distance) P-C4' energy: -26.926
flat angles C4'-P-C4' energy: -33.535
flat angles P-C4'-P energy: -24.129
tors. eta vs tors. theta energy: -48.955
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: 9
=====================================
Write number: 198
Temperature: 1.050000
Total energy: -543.652798 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.652798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.053646 (E_RNA)
where:
Base-Base interactions energy: -386.312
where: short stacking energy: -156.349
Base-Backbone interact. energy: -0.043
local terms energy: -157.698568
where:
bonds (distance) C4'-P energy: -29.194
bonds (distance) P-C4' energy: -24.301
flat angles C4'-P-C4' energy: -29.078
flat angles P-C4'-P energy: -26.554
tors. eta vs tors. theta energy: -48.572
Dist. restrs. and SS energy: 0.401 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 198
Temperature: 1.100000
Total energy: -520.215501 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.215501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.481255 (E_RNA)
where:
Base-Base interactions energy: -369.666
where: short stacking energy: -146.489
Base-Backbone interact. energy: -0.309
local terms energy: -150.506032
where:
bonds (distance) C4'-P energy: -24.835
bonds (distance) P-C4' energy: -31.298
flat angles C4'-P-C4' energy: -27.027
flat angles P-C4'-P energy: -21.137
tors. eta vs tors. theta energy: -46.209
Dist. restrs. and SS energy: 0.266 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 198
Temperature: 1.150000
Total energy: -527.263074 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.263074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.555072 (E_RNA)
where:
Base-Base interactions energy: -388.574
where: short stacking energy: -151.188
Base-Backbone interact. energy: -0.051
local terms energy: -138.929952
where:
bonds (distance) C4'-P energy: -20.912
bonds (distance) P-C4' energy: -28.019
flat angles C4'-P-C4' energy: -25.246
flat angles P-C4'-P energy: -17.369
tors. eta vs tors. theta energy: -47.383
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: 5
=====================================
Write number: 198
Temperature: 1.200000
Total energy: -508.829731 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.829731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.263097 (E_RNA)
where:
Base-Base interactions energy: -376.823
where: short stacking energy: -149.445
Base-Backbone interact. energy: -0.210
local terms energy: -132.229674
where:
bonds (distance) C4'-P energy: -20.997
bonds (distance) P-C4' energy: -18.285
flat angles C4'-P-C4' energy: -28.568
flat angles P-C4'-P energy: -19.400
tors. eta vs tors. theta energy: -44.978
Dist. restrs. and SS energy: 0.433 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 198
Temperature: 1.250000
Total energy: -495.065079 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -495.065079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -495.533511 (E_RNA)
where:
Base-Base interactions energy: -359.732
where: short stacking energy: -133.121
Base-Backbone interact. energy: -0.095
local terms energy: -135.707124
where:
bonds (distance) C4'-P energy: -24.898
bonds (distance) P-C4' energy: -28.177
flat angles C4'-P-C4' energy: -24.796
flat angles P-C4'-P energy: -20.867
tors. eta vs tors. theta energy: -36.969
Dist. restrs. and SS energy: 0.468 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 198
Temperature: 1.300000
Total energy: -437.311596 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -437.311596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -441.009651 (E_RNA)
where:
Base-Base interactions energy: -312.143
where: short stacking energy: -124.847
Base-Backbone interact. energy: 0.261
local terms energy: -129.127627
where:
bonds (distance) C4'-P energy: -24.862
bonds (distance) P-C4' energy: -26.581
flat angles C4'-P-C4' energy: -31.055
flat angles P-C4'-P energy: -14.175
tors. eta vs tors. theta energy: -32.455
Dist. restrs. and SS energy: 3.698 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 198
Temperature: 1.350000
Total energy: -420.792238 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -420.792238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -424.872260 (E_RNA)
where:
Base-Base interactions energy: -299.560
where: short stacking energy: -110.485
Base-Backbone interact. energy: -0.985
local terms energy: -124.327996
where:
bonds (distance) C4'-P energy: -21.439
bonds (distance) P-C4' energy: -30.699
flat angles C4'-P-C4' energy: -22.593
flat angles P-C4'-P energy: -19.562
tors. eta vs tors. theta energy: -30.036
Dist. restrs. and SS energy: 4.080 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 199
Temperature: 0.900000
Total energy: -572.054400 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -572.054400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -572.237891 (E_RNA)
where:
Base-Base interactions energy: -405.015
where: short stacking energy: -167.360
Base-Backbone interact. energy: -0.244
local terms energy: -166.978855
where:
bonds (distance) C4'-P energy: -27.024
bonds (distance) P-C4' energy: -31.704
flat angles C4'-P-C4' energy: -27.802
flat angles P-C4'-P energy: -29.380
tors. eta vs tors. theta energy: -51.069
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: 199
Temperature: 0.950000
Total energy: -548.649979 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.649979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.837303 (E_RNA)
where:
Base-Base interactions energy: -393.177
where: short stacking energy: -148.751
Base-Backbone interact. energy: -0.052
local terms energy: -155.607472
where:
bonds (distance) C4'-P energy: -26.926
bonds (distance) P-C4' energy: -29.737
flat angles C4'-P-C4' energy: -30.827
flat angles P-C4'-P energy: -21.509
tors. eta vs tors. theta energy: -46.609
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: 6
=====================================
Write number: 199
Temperature: 1.000000
Total energy: -553.581044 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.581044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.001831 (E_RNA)
where:
Base-Base interactions energy: -394.810
where: short stacking energy: -160.503
Base-Backbone interact. energy: -0.072
local terms energy: -159.119554
where:
bonds (distance) C4'-P energy: -26.709
bonds (distance) P-C4' energy: -28.603
flat angles C4'-P-C4' energy: -29.964
flat angles P-C4'-P energy: -24.239
tors. eta vs tors. theta energy: -49.605
Dist. restrs. and SS energy: 0.421 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 199
Temperature: 1.050000
Total energy: -536.568061 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.568061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.942809 (E_RNA)
where:
Base-Base interactions energy: -387.234
where: short stacking energy: -158.196
Base-Backbone interact. energy: -0.033
local terms energy: -151.148889
where:
bonds (distance) C4'-P energy: -23.354
bonds (distance) P-C4' energy: -24.783
flat angles C4'-P-C4' energy: -35.301
flat angles P-C4'-P energy: -21.399
tors. eta vs tors. theta energy: -46.312
Dist. restrs. and SS energy: 0.375 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.473 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 199
Temperature: 1.100000
Total energy: -516.300538 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.300538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.413990 (E_RNA)
where:
Base-Base interactions energy: -379.609
where: short stacking energy: -137.912
Base-Backbone interact. energy: -0.024
local terms energy: -136.834069
where:
bonds (distance) C4'-P energy: -21.005
bonds (distance) P-C4' energy: -28.715
flat angles C4'-P-C4' energy: -25.978
flat angles P-C4'-P energy: -20.419
tors. eta vs tors. theta energy: -40.718
Dist. restrs. and SS energy: 0.113 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.053 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 199
Temperature: 1.150000
Total energy: -512.917909 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.917909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.714319 (E_RNA)
where:
Base-Base interactions energy: -357.624
where: short stacking energy: -137.366
Base-Backbone interact. energy: -0.041
local terms energy: -156.552771
where:
bonds (distance) C4'-P energy: -31.623
bonds (distance) P-C4' energy: -26.332
flat angles C4'-P-C4' energy: -30.755
flat angles P-C4'-P energy: -25.466
tors. eta vs tors. theta energy: -42.377
Dist. restrs. and SS energy: 0.796 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.503 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 199
Temperature: 1.200000
Total energy: -511.382057 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.382057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.909621 (E_RNA)
where:
Base-Base interactions energy: -369.289
where: short stacking energy: -145.545
Base-Backbone interact. energy: -0.009
local terms energy: -142.611425
where:
bonds (distance) C4'-P energy: -22.919
bonds (distance) P-C4' energy: -21.443
flat angles C4'-P-C4' energy: -34.268
flat angles P-C4'-P energy: -18.413
tors. eta vs tors. theta energy: -45.568
Dist. restrs. and SS energy: 0.528 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 199
Temperature: 1.250000
Total energy: -507.199829 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.199829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.564498 (E_RNA)
where:
Base-Base interactions energy: -365.842
where: short stacking energy: -136.206
Base-Backbone interact. energy: -0.125
local terms energy: -141.597854
where:
bonds (distance) C4'-P energy: -26.732
bonds (distance) P-C4' energy: -18.241
flat angles C4'-P-C4' energy: -31.597
flat angles P-C4'-P energy: -22.669
tors. eta vs tors. theta energy: -42.359
Dist. restrs. and SS energy: 0.365 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 199
Temperature: 1.300000
Total energy: -445.394829 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -445.394829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -446.967761 (E_RNA)
where:
Base-Base interactions energy: -335.076
where: short stacking energy: -124.656
Base-Backbone interact. energy: 2.525
local terms energy: -116.942073
where:
bonds (distance) C4'-P energy: -18.116
bonds (distance) P-C4' energy: -27.506
flat angles C4'-P-C4' energy: -24.804
flat angles P-C4'-P energy: -12.263
tors. eta vs tors. theta energy: -34.253
Dist. restrs. and SS energy: 1.573 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.525 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 199
Temperature: 1.350000
Total energy: -424.328519 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -424.328519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -429.243036 (E_RNA)
where:
Base-Base interactions energy: -317.225
where: short stacking energy: -119.090
Base-Backbone interact. energy: 2.112
local terms energy: -114.129986
where:
bonds (distance) C4'-P energy: -29.228
bonds (distance) P-C4' energy: -18.324
flat angles C4'-P-C4' energy: -19.437
flat angles P-C4'-P energy: -14.850
tors. eta vs tors. theta energy: -32.291
Dist. restrs. and SS energy: 4.915 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 200
Temperature: 0.900000
Total energy: -562.005449 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.005449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.136531 (E_RNA)
where:
Base-Base interactions energy: -397.255
where: short stacking energy: -157.211
Base-Backbone interact. energy: -0.001
local terms energy: -164.879866
where:
bonds (distance) C4'-P energy: -29.314
bonds (distance) P-C4' energy: -29.049
flat angles C4'-P-C4' energy: -31.747
flat angles P-C4'-P energy: -23.287
tors. eta vs tors. theta energy: -51.482
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: 200
Temperature: 0.950000
Total energy: -552.762986 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.762986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.916774 (E_RNA)
where:
Base-Base interactions energy: -399.798
where: short stacking energy: -153.022
Base-Backbone interact. energy: -0.130
local terms energy: -152.989649
where:
bonds (distance) C4'-P energy: -27.674
bonds (distance) P-C4' energy: -28.367
flat angles C4'-P-C4' energy: -31.655
flat angles P-C4'-P energy: -18.177
tors. eta vs tors. theta energy: -47.116
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: 200
Temperature: 1.000000
Total energy: -558.379881 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.379881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.529273 (E_RNA)
where:
Base-Base interactions energy: -399.541
where: short stacking energy: -159.402
Base-Backbone interact. energy: -0.013
local terms energy: -158.975152
where:
bonds (distance) C4'-P energy: -23.738
bonds (distance) P-C4' energy: -27.459
flat angles C4'-P-C4' energy: -34.223
flat angles P-C4'-P energy: -23.760
tors. eta vs tors. theta energy: -49.795
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: 9
=====================================
Write number: 200
Temperature: 1.050000
Total energy: -533.625368 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.625368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.156565 (E_RNA)
where:
Base-Base interactions energy: -378.221
where: short stacking energy: -152.749
Base-Backbone interact. energy: -0.040
local terms energy: -155.895465
where:
bonds (distance) C4'-P energy: -25.742
bonds (distance) P-C4' energy: -27.267
flat angles C4'-P-C4' energy: -35.221
flat angles P-C4'-P energy: -21.943
tors. eta vs tors. theta energy: -45.722
Dist. restrs. and SS energy: 0.531 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 200
Temperature: 1.100000
Total energy: -532.650324 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.650324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.101560 (E_RNA)
where:
Base-Base interactions energy: -378.089
where: short stacking energy: -154.427
Base-Backbone interact. energy: -0.008
local terms energy: -155.004469
where:
bonds (distance) C4'-P energy: -33.707
bonds (distance) P-C4' energy: -27.193
flat angles C4'-P-C4' energy: -28.326
flat angles P-C4'-P energy: -18.035
tors. eta vs tors. theta energy: -47.743
Dist. restrs. and SS energy: 0.451 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 200
Temperature: 1.150000
Total energy: -533.026279 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.026279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.484796 (E_RNA)
where:
Base-Base interactions energy: -378.581
where: short stacking energy: -148.381
Base-Backbone interact. energy: -0.005
local terms energy: -154.898506
where:
bonds (distance) C4'-P energy: -25.601
bonds (distance) P-C4' energy: -28.141
flat angles C4'-P-C4' energy: -31.159
flat angles P-C4'-P energy: -22.330
tors. eta vs tors. theta energy: -47.667
Dist. restrs. and SS energy: 0.459 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 200
Temperature: 1.200000
Total energy: -512.865038 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.865038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.340386 (E_RNA)
where:
Base-Base interactions energy: -369.262
where: short stacking energy: -137.852
Base-Backbone interact. energy: -0.003
local terms energy: -145.339579
where:
bonds (distance) C4'-P energy: -25.667
bonds (distance) P-C4' energy: -26.180
flat angles C4'-P-C4' energy: -26.609
flat angles P-C4'-P energy: -21.181
tors. eta vs tors. theta energy: -45.703
Dist. restrs. and SS energy: 0.475 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.264 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 200
Temperature: 1.250000
Total energy: -521.999695 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.999695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.226882 (E_RNA)
where:
Base-Base interactions energy: -380.673
where: short stacking energy: -148.394
Base-Backbone interact. energy: -0.156
local terms energy: -141.397754
where:
bonds (distance) C4'-P energy: -21.850
bonds (distance) P-C4' energy: -25.616
flat angles C4'-P-C4' energy: -27.114
flat angles P-C4'-P energy: -19.100
tors. eta vs tors. theta energy: -47.718
Dist. restrs. and SS energy: 0.227 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 200
Temperature: 1.300000
Total energy: -450.238091 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -450.238091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -452.900679 (E_RNA)
where:
Base-Base interactions energy: -335.535
where: short stacking energy: -124.318
Base-Backbone interact. energy: 1.817
local terms energy: -119.183386
where:
bonds (distance) C4'-P energy: -21.192
bonds (distance) P-C4' energy: -23.793
flat angles C4'-P-C4' energy: -21.431
flat angles P-C4'-P energy: -22.214
tors. eta vs tors. theta energy: -30.552
Dist. restrs. and SS energy: 2.663 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 200
Temperature: 1.350000
Total energy: -413.568241 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -413.568241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -414.852684 (E_RNA)
where:
Base-Base interactions energy: -305.937
where: short stacking energy: -109.959
Base-Backbone interact. energy: 0.011
local terms energy: -108.926288
where:
bonds (distance) C4'-P energy: -19.837
bonds (distance) P-C4' energy: -28.442
flat angles C4'-P-C4' energy: -19.186
flat angles P-C4'-P energy: -12.859
tors. eta vs tors. theta energy: -28.603
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: 1, replica: 4
=====================================
Write number: 201
Temperature: 0.900000
Total energy: -545.714179 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.714179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.183699 (E_RNA)
where:
Base-Base interactions energy: -390.818
where: short stacking energy: -151.859
Base-Backbone interact. energy: -0.003
local terms energy: -155.362442
where:
bonds (distance) C4'-P energy: -26.975
bonds (distance) P-C4' energy: -27.695
flat angles C4'-P-C4' energy: -29.953
flat angles P-C4'-P energy: -23.280
tors. eta vs tors. theta energy: -47.460
Dist. restrs. and SS energy: 0.470 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 201
Temperature: 0.950000
Total energy: -557.829152 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.829152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.129362 (E_RNA)
where:
Base-Base interactions energy: -390.682
where: short stacking energy: -155.508
Base-Backbone interact. energy: -0.282
local terms energy: -167.165350
where:
bonds (distance) C4'-P energy: -30.969
bonds (distance) P-C4' energy: -29.469
flat angles C4'-P-C4' energy: -32.154
flat angles P-C4'-P energy: -23.557
tors. eta vs tors. theta energy: -51.016
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: 1
=====================================
Write number: 201
Temperature: 1.000000
Total energy: -558.597669 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.597669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.163738 (E_RNA)
where:
Base-Base interactions energy: -395.596
where: short stacking energy: -161.564
Base-Backbone interact. energy: -0.290
local terms energy: -163.276887
where:
bonds (distance) C4'-P energy: -21.995
bonds (distance) P-C4' energy: -29.485
flat angles C4'-P-C4' energy: -35.793
flat angles P-C4'-P energy: -23.806
tors. eta vs tors. theta energy: -52.197
Dist. restrs. and SS energy: 0.566 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 201
Temperature: 1.050000
Total energy: -529.733672 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.733672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.134667 (E_RNA)
where:
Base-Base interactions energy: -374.590
where: short stacking energy: -149.110
Base-Backbone interact. energy: -0.001
local terms energy: -155.543745
where:
bonds (distance) C4'-P energy: -28.996
bonds (distance) P-C4' energy: -30.112
flat angles C4'-P-C4' energy: -30.909
flat angles P-C4'-P energy: -16.595
tors. eta vs tors. theta energy: -48.932
Dist. restrs. and SS energy: 0.401 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 201
Temperature: 1.100000
Total energy: -538.105280 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.105280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.216944 (E_RNA)
where:
Base-Base interactions energy: -378.422
where: short stacking energy: -144.276
Base-Backbone interact. energy: -0.011
local terms energy: -159.874716
where:
bonds (distance) C4'-P energy: -24.259
bonds (distance) P-C4' energy: -32.789
flat angles C4'-P-C4' energy: -31.165
flat angles P-C4'-P energy: -23.879
tors. eta vs tors. theta energy: -47.783
Dist. restrs. and SS energy: 0.112 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.090 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 201
Temperature: 1.150000
Total energy: -525.244604 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.244604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.477127 (E_RNA)
where:
Base-Base interactions energy: -377.198
where: short stacking energy: -148.660
Base-Backbone interact. energy: -0.004
local terms energy: -148.932523
where:
bonds (distance) C4'-P energy: -26.252
bonds (distance) P-C4' energy: -24.594
flat angles C4'-P-C4' energy: -30.711
flat angles P-C4'-P energy: -18.475
tors. eta vs tors. theta energy: -48.900
Dist. restrs. and SS energy: 0.233 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.657 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 201
Temperature: 1.200000
Total energy: -512.452596 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.452596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.898334 (E_RNA)
where:
Base-Base interactions energy: -373.878
where: short stacking energy: -144.929
Base-Backbone interact. energy: -0.325
local terms energy: -138.695228
where:
bonds (distance) C4'-P energy: -21.532
bonds (distance) P-C4' energy: -19.430
flat angles C4'-P-C4' energy: -30.382
flat angles P-C4'-P energy: -22.965
tors. eta vs tors. theta energy: -44.387
Dist. restrs. and SS energy: 0.446 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 201
Temperature: 1.250000
Total energy: -495.463796 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -495.463796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -495.688274 (E_RNA)
where:
Base-Base interactions energy: -358.759
where: short stacking energy: -144.475
Base-Backbone interact. energy: -0.177
local terms energy: -136.752155
where:
bonds (distance) C4'-P energy: -24.474
bonds (distance) P-C4' energy: -24.564
flat angles C4'-P-C4' energy: -29.797
flat angles P-C4'-P energy: -17.624
tors. eta vs tors. theta energy: -40.294
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: 7
=====================================
Write number: 201
Temperature: 1.300000
Total energy: -447.099913 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -447.099913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -449.450258 (E_RNA)
where:
Base-Base interactions energy: -310.676
where: short stacking energy: -108.622
Base-Backbone interact. energy: -0.042
local terms energy: -138.732467
where:
bonds (distance) C4'-P energy: -28.382
bonds (distance) P-C4' energy: -29.632
flat angles C4'-P-C4' energy: -26.942
flat angles P-C4'-P energy: -22.088
tors. eta vs tors. theta energy: -31.687
Dist. restrs. and SS energy: 2.350 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 201
Temperature: 1.350000
Total energy: -424.303669 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -424.303669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -428.701017 (E_RNA)
where:
Base-Base interactions energy: -300.442
where: short stacking energy: -114.058
Base-Backbone interact. energy: 1.256
local terms energy: -129.595388
where:
bonds (distance) C4'-P energy: -22.692
bonds (distance) P-C4' energy: -26.833
flat angles C4'-P-C4' energy: -30.318
flat angles P-C4'-P energy: -15.822
tors. eta vs tors. theta energy: -33.931
Dist. restrs. and SS energy: 4.397 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.081 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 202
Temperature: 0.900000
Total energy: -559.719050 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.719050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.844822 (E_RNA)
where:
Base-Base interactions energy: -394.516
where: short stacking energy: -155.940
Base-Backbone interact. energy: -0.004
local terms energy: -165.325016
where:
bonds (distance) C4'-P energy: -28.776
bonds (distance) P-C4' energy: -28.507
flat angles C4'-P-C4' energy: -34.567
flat angles P-C4'-P energy: -22.012
tors. eta vs tors. theta energy: -51.463
Dist. restrs. and SS energy: 0.126 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 202
Temperature: 0.950000
Total energy: -545.307595 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.307595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.401890 (E_RNA)
where:
Base-Base interactions energy: -387.192
where: short stacking energy: -148.775
Base-Backbone interact. energy: -0.008
local terms energy: -158.202320
where:
bonds (distance) C4'-P energy: -28.278
bonds (distance) P-C4' energy: -29.945
flat angles C4'-P-C4' energy: -32.999
flat angles P-C4'-P energy: -20.872
tors. eta vs tors. theta energy: -46.108
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: 3, replica: 8
=====================================
Write number: 202
Temperature: 1.000000
Total energy: -546.302252 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.302252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.352839 (E_RNA)
where:
Base-Base interactions energy: -392.488
where: short stacking energy: -153.322
Base-Backbone interact. energy: -0.043
local terms energy: -153.822490
where:
bonds (distance) C4'-P energy: -22.119
bonds (distance) P-C4' energy: -25.253
flat angles C4'-P-C4' energy: -30.782
flat angles P-C4'-P energy: -26.760
tors. eta vs tors. theta energy: -48.908
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: 1
=====================================
Write number: 202
Temperature: 1.050000
Total energy: -541.256097 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.256097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.670199 (E_RNA)
where:
Base-Base interactions energy: -384.994
where: short stacking energy: -149.802
Base-Backbone interact. energy: -0.007
local terms energy: -156.668968
where:
bonds (distance) C4'-P energy: -21.705
bonds (distance) P-C4' energy: -27.219
flat angles C4'-P-C4' energy: -34.410
flat angles P-C4'-P energy: -23.873
tors. eta vs tors. theta energy: -49.462
Dist. restrs. and SS energy: 0.414 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 202
Temperature: 1.100000
Total energy: -527.894472 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.894472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.181341 (E_RNA)
where:
Base-Base interactions energy: -382.844
where: short stacking energy: -146.894
Base-Backbone interact. energy: -0.056
local terms energy: -145.302936
where:
bonds (distance) C4'-P energy: -29.893
bonds (distance) P-C4' energy: -24.694
flat angles C4'-P-C4' energy: -26.742
flat angles P-C4'-P energy: -17.835
tors. eta vs tors. theta energy: -46.138
Dist. restrs. and SS energy: 0.287 (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: 9
=====================================
Write number: 202
Temperature: 1.150000
Total energy: -547.544708 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.544708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.183397 (E_RNA)
where:
Base-Base interactions energy: -395.003
where: short stacking energy: -154.568
Base-Backbone interact. energy: -0.159
local terms energy: -153.021185
where:
bonds (distance) C4'-P energy: -23.146
bonds (distance) P-C4' energy: -24.438
flat angles C4'-P-C4' energy: -33.632
flat angles P-C4'-P energy: -22.964
tors. eta vs tors. theta energy: -48.841
Dist. restrs. and SS energy: 0.639 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 202
Temperature: 1.200000
Total energy: -520.949156 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.949156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.266794 (E_RNA)
where:
Base-Base interactions energy: -381.141
where: short stacking energy: -149.612
Base-Backbone interact. energy: -0.014
local terms energy: -140.112021
where:
bonds (distance) C4'-P energy: -28.529
bonds (distance) P-C4' energy: -20.727
flat angles C4'-P-C4' energy: -29.489
flat angles P-C4'-P energy: -18.346
tors. eta vs tors. theta energy: -43.022
Dist. restrs. and SS energy: 0.318 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 202
Temperature: 1.250000
Total energy: -501.453065 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.453065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.606368 (E_RNA)
where:
Base-Base interactions energy: -358.096
where: short stacking energy: -132.735
Base-Backbone interact. energy: -0.101
local terms energy: -143.409763
where:
bonds (distance) C4'-P energy: -25.119
bonds (distance) P-C4' energy: -24.799
flat angles C4'-P-C4' energy: -27.104
flat angles P-C4'-P energy: -23.617
tors. eta vs tors. theta energy: -42.771
Dist. restrs. and SS energy: 0.153 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 202
Temperature: 1.300000
Total energy: -470.760304 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -470.760304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -472.808635 (E_RNA)
where:
Base-Base interactions energy: -333.171
where: short stacking energy: -127.987
Base-Backbone interact. energy: -0.097
local terms energy: -139.768819
where:
bonds (distance) C4'-P energy: -21.847
bonds (distance) P-C4' energy: -32.071
flat angles C4'-P-C4' energy: -28.606
flat angles P-C4'-P energy: -22.215
tors. eta vs tors. theta energy: -35.030
Dist. restrs. and SS energy: 2.048 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.228 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 202
Temperature: 1.350000
Total energy: -433.953463 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -433.953463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -435.168219 (E_RNA)
where:
Base-Base interactions energy: -316.832
where: short stacking energy: -120.513
Base-Backbone interact. energy: 0.646
local terms energy: -118.982549
where:
bonds (distance) C4'-P energy: -23.403
bonds (distance) P-C4' energy: -20.482
flat angles C4'-P-C4' energy: -23.357
flat angles P-C4'-P energy: -18.339
tors. eta vs tors. theta energy: -33.401
Dist. restrs. and SS energy: 1.215 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 203
Temperature: 0.900000
Total energy: -563.650395 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.650395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.675661 (E_RNA)
where:
Base-Base interactions energy: -400.531
where: short stacking energy: -157.533
Base-Backbone interact. energy: -0.092
local terms energy: -163.052057
where:
bonds (distance) C4'-P energy: -29.453
bonds (distance) P-C4' energy: -30.969
flat angles C4'-P-C4' energy: -31.003
flat angles P-C4'-P energy: -24.154
tors. eta vs tors. theta energy: -47.474
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: 2, replica: 4
=====================================
Write number: 203
Temperature: 0.950000
Total energy: -543.188230 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.188230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.253442 (E_RNA)
where:
Base-Base interactions energy: -385.189
where: short stacking energy: -149.266
Base-Backbone interact. energy: -0.589
local terms energy: -157.476107
where:
bonds (distance) C4'-P energy: -25.480
bonds (distance) P-C4' energy: -31.002
flat angles C4'-P-C4' energy: -31.010
flat angles P-C4'-P energy: -24.672
tors. eta vs tors. theta energy: -45.312
Dist. restrs. and SS energy: 0.065 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 203
Temperature: 1.000000
Total energy: -546.591224 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.591224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.020147 (E_RNA)
where:
Base-Base interactions energy: -383.359
where: short stacking energy: -153.621
Base-Backbone interact. energy: -0.008
local terms energy: -163.652920
where:
bonds (distance) C4'-P energy: -26.414
bonds (distance) P-C4' energy: -33.365
flat angles C4'-P-C4' energy: -31.523
flat angles P-C4'-P energy: -26.021
tors. eta vs tors. theta energy: -46.329
Dist. restrs. and SS energy: 0.429 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 203
Temperature: 1.050000
Total energy: -541.765199 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.765199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.980861 (E_RNA)
where:
Base-Base interactions energy: -383.655
where: short stacking energy: -145.542
Base-Backbone interact. energy: -0.244
local terms energy: -158.081263
where:
bonds (distance) C4'-P energy: -21.177
bonds (distance) P-C4' energy: -32.262
flat angles C4'-P-C4' energy: -35.440
flat angles P-C4'-P energy: -24.357
tors. eta vs tors. theta energy: -44.846
Dist. restrs. and SS energy: 0.216 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 203
Temperature: 1.100000
Total energy: -539.006228 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.006228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.458175 (E_RNA)
where:
Base-Base interactions energy: -377.524
where: short stacking energy: -150.914
Base-Backbone interact. energy: -0.004
local terms energy: -161.929941
where:
bonds (distance) C4'-P energy: -29.194
bonds (distance) P-C4' energy: -24.292
flat angles C4'-P-C4' energy: -33.371
flat angles P-C4'-P energy: -26.566
tors. eta vs tors. theta energy: -48.507
Dist. restrs. and SS energy: 0.452 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 203
Temperature: 1.150000
Total energy: -520.535435 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.535435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.879275 (E_RNA)
where:
Base-Base interactions energy: -384.720
where: short stacking energy: -145.832
Base-Backbone interact. energy: -0.221
local terms energy: -135.939172
where:
bonds (distance) C4'-P energy: -15.136
bonds (distance) P-C4' energy: -25.574
flat angles C4'-P-C4' energy: -32.784
flat angles P-C4'-P energy: -20.441
tors. eta vs tors. theta energy: -42.004
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: 9
=====================================
Write number: 203
Temperature: 1.200000
Total energy: -523.469203 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.469203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.661993 (E_RNA)
where:
Base-Base interactions energy: -384.765
where: short stacking energy: -153.020
Base-Backbone interact. energy: -0.287
local terms energy: -138.609821
where:
bonds (distance) C4'-P energy: -26.776
bonds (distance) P-C4' energy: -17.877
flat angles C4'-P-C4' energy: -26.939
flat angles P-C4'-P energy: -21.281
tors. eta vs tors. theta energy: -45.737
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: 8, replica: 2
=====================================
Write number: 203
Temperature: 1.250000
Total energy: -508.509383 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.509383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.724674 (E_RNA)
where:
Base-Base interactions energy: -357.271
where: short stacking energy: -138.054
Base-Backbone interact. energy: -0.333
local terms energy: -151.119862
where:
bonds (distance) C4'-P energy: -23.222
bonds (distance) P-C4' energy: -26.773
flat angles C4'-P-C4' energy: -30.258
flat angles P-C4'-P energy: -23.050
tors. eta vs tors. theta energy: -47.817
Dist. restrs. and SS energy: 0.215 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 203
Temperature: 1.300000
Total energy: -462.158463 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -462.158463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -463.500628 (E_RNA)
where:
Base-Base interactions energy: -339.197
where: short stacking energy: -131.119
Base-Backbone interact. energy: 1.562
local terms energy: -125.865687
where:
bonds (distance) C4'-P energy: -18.009
bonds (distance) P-C4' energy: -21.194
flat angles C4'-P-C4' energy: -31.013
flat angles P-C4'-P energy: -18.353
tors. eta vs tors. theta energy: -37.296
Dist. restrs. and SS energy: 1.342 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 203
Temperature: 1.350000
Total energy: -440.693245 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -440.693245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -444.187446 (E_RNA)
where:
Base-Base interactions energy: -320.023
where: short stacking energy: -117.041
Base-Backbone interact. energy: -0.585
local terms energy: -123.579536
where:
bonds (distance) C4'-P energy: -25.862
bonds (distance) P-C4' energy: -16.685
flat angles C4'-P-C4' energy: -28.067
flat angles P-C4'-P energy: -20.606
tors. eta vs tors. theta energy: -32.359
Dist. restrs. and SS energy: 3.494 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 204
Temperature: 0.900000
Total energy: -562.739440 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.739440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.817599 (E_RNA)
where:
Base-Base interactions energy: -396.905
where: short stacking energy: -155.877
Base-Backbone interact. energy: -0.003
local terms energy: -165.909089
where:
bonds (distance) C4'-P energy: -25.923
bonds (distance) P-C4' energy: -29.028
flat angles C4'-P-C4' energy: -35.376
flat angles P-C4'-P energy: -24.444
tors. eta vs tors. theta energy: -51.137
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: 6
=====================================
Write number: 204
Temperature: 0.950000
Total energy: -547.734803 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.734803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.029002 (E_RNA)
where:
Base-Base interactions energy: -391.426
where: short stacking energy: -153.797
Base-Backbone interact. energy: -0.006
local terms energy: -156.597442
where:
bonds (distance) C4'-P energy: -23.920
bonds (distance) P-C4' energy: -32.718
flat angles C4'-P-C4' energy: -28.847
flat angles P-C4'-P energy: -25.546
tors. eta vs tors. theta energy: -45.568
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: 10
=====================================
Write number: 204
Temperature: 1.000000
Total energy: -540.914488 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.914488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.413909 (E_RNA)
where:
Base-Base interactions energy: -386.471
where: short stacking energy: -151.856
Base-Backbone interact. energy: -0.161
local terms energy: -154.781515
where:
bonds (distance) C4'-P energy: -27.480
bonds (distance) P-C4' energy: -19.426
flat angles C4'-P-C4' energy: -35.902
flat angles P-C4'-P energy: -24.862
tors. eta vs tors. theta energy: -47.111
Dist. restrs. and SS energy: 0.499 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 204
Temperature: 1.050000
Total energy: -541.165437 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.165437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.601566 (E_RNA)
where:
Base-Base interactions energy: -385.384
where: short stacking energy: -150.335
Base-Backbone interact. energy: -0.006
local terms energy: -156.210768
where:
bonds (distance) C4'-P energy: -25.465
bonds (distance) P-C4' energy: -28.695
flat angles C4'-P-C4' energy: -30.205
flat angles P-C4'-P energy: -21.898
tors. eta vs tors. theta energy: -49.949
Dist. restrs. and SS energy: 0.436 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 204
Temperature: 1.100000
Total energy: -521.543908 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.543908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.061254 (E_RNA)
where:
Base-Base interactions energy: -374.131
where: short stacking energy: -141.148
Base-Backbone interact. energy: -0.300
local terms energy: -147.630604
where:
bonds (distance) C4'-P energy: -31.154
bonds (distance) P-C4' energy: -20.760
flat angles C4'-P-C4' energy: -28.325
flat angles P-C4'-P energy: -23.617
tors. eta vs tors. theta energy: -43.775
Dist. restrs. and SS energy: 0.517 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 204
Temperature: 1.150000
Total energy: -513.325008 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.325008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.761481 (E_RNA)
where:
Base-Base interactions energy: -369.775
where: short stacking energy: -138.549
Base-Backbone interact. energy: -0.060
local terms energy: -143.926058
where:
bonds (distance) C4'-P energy: -21.494
bonds (distance) P-C4' energy: -27.155
flat angles C4'-P-C4' energy: -32.076
flat angles P-C4'-P energy: -20.710
tors. eta vs tors. theta energy: -42.491
Dist. restrs. and SS energy: 0.436 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 204
Temperature: 1.200000
Total energy: -527.192364 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.192364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.468613 (E_RNA)
where:
Base-Base interactions energy: -370.172
where: short stacking energy: -139.819
Base-Backbone interact. energy: -0.004
local terms energy: -157.292572
where:
bonds (distance) C4'-P energy: -23.234
bonds (distance) P-C4' energy: -27.811
flat angles C4'-P-C4' energy: -32.084
flat angles P-C4'-P energy: -26.782
tors. eta vs tors. theta energy: -47.382
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: 8, replica: 2
=====================================
Write number: 204
Temperature: 1.250000
Total energy: -501.394233 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.394233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.838561 (E_RNA)
where:
Base-Base interactions energy: -353.988
where: short stacking energy: -134.142
Base-Backbone interact. energy: -0.075
local terms energy: -147.775935
where:
bonds (distance) C4'-P energy: -27.535
bonds (distance) P-C4' energy: -27.189
flat angles C4'-P-C4' energy: -30.151
flat angles P-C4'-P energy: -22.990
tors. eta vs tors. theta energy: -39.911
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: 3
=====================================
Write number: 204
Temperature: 1.300000
Total energy: -444.175911 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -444.175911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -445.277358 (E_RNA)
where:
Base-Base interactions energy: -317.739
where: short stacking energy: -117.591
Base-Backbone interact. energy: -0.224
local terms energy: -127.314209
where:
bonds (distance) C4'-P energy: -22.655
bonds (distance) P-C4' energy: -22.852
flat angles C4'-P-C4' energy: -27.513
flat angles P-C4'-P energy: -16.820
tors. eta vs tors. theta energy: -37.474
Dist. restrs. and SS energy: 1.101 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 204
Temperature: 1.350000
Total energy: -438.412207 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -438.412207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -440.059545 (E_RNA)
where:
Base-Base interactions energy: -311.577
where: short stacking energy: -115.519
Base-Backbone interact. energy: -0.257
local terms energy: -128.225246
where:
bonds (distance) C4'-P energy: -19.422
bonds (distance) P-C4' energy: -28.006
flat angles C4'-P-C4' energy: -28.633
flat angles P-C4'-P energy: -19.428
tors. eta vs tors. theta energy: -32.737
Dist. restrs. and SS energy: 1.647 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 205
Temperature: 0.900000
Total energy: -554.063312 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.063312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.081779 (E_RNA)
where:
Base-Base interactions energy: -394.826
where: short stacking energy: -153.958
Base-Backbone interact. energy: -0.002
local terms energy: -159.253699
where:
bonds (distance) C4'-P energy: -23.804
bonds (distance) P-C4' energy: -31.744
flat angles C4'-P-C4' energy: -32.043
flat angles P-C4'-P energy: -26.045
tors. eta vs tors. theta energy: -45.619
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: 6
=====================================
Write number: 205
Temperature: 0.950000
Total energy: -548.611042 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.611042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.708758 (E_RNA)
where:
Base-Base interactions energy: -393.176
where: short stacking energy: -155.833
Base-Backbone interact. energy: -0.007
local terms energy: -155.525201
where:
bonds (distance) C4'-P energy: -29.191
bonds (distance) P-C4' energy: -30.397
flat angles C4'-P-C4' energy: -28.689
flat angles P-C4'-P energy: -23.491
tors. eta vs tors. theta energy: -43.759
Dist. restrs. and SS energy: 0.098 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 205
Temperature: 1.000000
Total energy: -543.260515 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.260515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.843344 (E_RNA)
where:
Base-Base interactions energy: -386.762
where: short stacking energy: -158.097
Base-Backbone interact. energy: 0.731
local terms energy: -157.812441
where:
bonds (distance) C4'-P energy: -26.480
bonds (distance) P-C4' energy: -28.174
flat angles C4'-P-C4' energy: -31.163
flat angles P-C4'-P energy: -22.033
tors. eta vs tors. theta energy: -49.962
Dist. restrs. and SS energy: 0.583 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 205
Temperature: 1.050000
Total energy: -542.277765 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.277765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.364811 (E_RNA)
where:
Base-Base interactions energy: -386.905
where: short stacking energy: -156.909
Base-Backbone interact. energy: -0.047
local terms energy: -155.896465
where:
bonds (distance) C4'-P energy: -19.076
bonds (distance) P-C4' energy: -27.669
flat angles C4'-P-C4' energy: -33.842
flat angles P-C4'-P energy: -25.303
tors. eta vs tors. theta energy: -50.006
Dist. restrs. and SS energy: 0.087 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.484 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 205
Temperature: 1.100000
Total energy: -512.315431 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.315431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.428479 (E_RNA)
where:
Base-Base interactions energy: -374.307
where: short stacking energy: -144.758
Base-Backbone interact. energy: -0.201
local terms energy: -139.373702
where:
bonds (distance) C4'-P energy: -25.606
bonds (distance) P-C4' energy: -26.693
flat angles C4'-P-C4' energy: -25.392
flat angles P-C4'-P energy: -20.918
tors. eta vs tors. theta energy: -40.765
Dist. restrs. and SS energy: 0.113 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.454 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 205
Temperature: 1.150000
Total energy: -530.391863 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.391863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.737063 (E_RNA)
where:
Base-Base interactions energy: -379.901
where: short stacking energy: -153.035
Base-Backbone interact. energy: -0.581
local terms energy: -150.255082
where:
bonds (distance) C4'-P energy: -20.913
bonds (distance) P-C4' energy: -24.205
flat angles C4'-P-C4' energy: -34.043
flat angles P-C4'-P energy: -23.546
tors. eta vs tors. theta energy: -47.547
Dist. restrs. and SS energy: 0.345 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 205
Temperature: 1.200000
Total energy: -502.948719 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.948719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.464716 (E_RNA)
where:
Base-Base interactions energy: -370.144
where: short stacking energy: -142.932
Base-Backbone interact. energy: -0.021
local terms energy: -133.407343
where:
bonds (distance) C4'-P energy: -24.281
bonds (distance) P-C4' energy: -23.676
flat angles C4'-P-C4' energy: -25.708
flat angles P-C4'-P energy: -16.089
tors. eta vs tors. theta energy: -43.654
Dist. restrs. and SS energy: 0.516 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.108 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 205
Temperature: 1.250000
Total energy: -519.348512 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.348512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.687628 (E_RNA)
where:
Base-Base interactions energy: -378.867
where: short stacking energy: -149.986
Base-Backbone interact. energy: -0.001
local terms energy: -140.819200
where:
bonds (distance) C4'-P energy: -23.078
bonds (distance) P-C4' energy: -20.874
flat angles C4'-P-C4' energy: -31.393
flat angles P-C4'-P energy: -20.683
tors. eta vs tors. theta energy: -44.791
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: 9, replica: 3
=====================================
Write number: 205
Temperature: 1.300000
Total energy: -433.643042 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -433.643042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -435.269041 (E_RNA)
where:
Base-Base interactions energy: -319.647
where: short stacking energy: -123.367
Base-Backbone interact. energy: 9.949
local terms energy: -125.570675
where:
bonds (distance) C4'-P energy: -19.603
bonds (distance) P-C4' energy: -24.595
flat angles C4'-P-C4' energy: -24.397
flat angles P-C4'-P energy: -21.027
tors. eta vs tors. theta energy: -35.949
Dist. restrs. and SS energy: 1.626 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 205
Temperature: 1.350000
Total energy: -445.377950 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -445.377950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -447.658252 (E_RNA)
where:
Base-Base interactions energy: -330.405
where: short stacking energy: -122.269
Base-Backbone interact. energy: -0.110
local terms energy: -117.143201
where:
bonds (distance) C4'-P energy: -26.688
bonds (distance) P-C4' energy: -23.292
flat angles C4'-P-C4' energy: -23.589
flat angles P-C4'-P energy: -11.844
tors. eta vs tors. theta energy: -31.730
Dist. restrs. and SS energy: 2.280 (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: 4
=====================================
Write number: 206
Temperature: 0.900000
Total energy: -571.244416 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -571.244416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -571.417611 (E_RNA)
where:
Base-Base interactions energy: -401.258
where: short stacking energy: -160.496
Base-Backbone interact. energy: -0.580
local terms energy: -169.578936
where:
bonds (distance) C4'-P energy: -29.320
bonds (distance) P-C4' energy: -31.357
flat angles C4'-P-C4' energy: -31.295
flat angles P-C4'-P energy: -27.975
tors. eta vs tors. theta energy: -49.632
Dist. restrs. and SS energy: 0.173 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 206
Temperature: 0.950000
Total energy: -551.001623 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.001623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.134277 (E_RNA)
where:
Base-Base interactions energy: -405.388
where: short stacking energy: -162.886
Base-Backbone interact. energy: -0.009
local terms energy: -145.737502
where:
bonds (distance) C4'-P energy: -25.494
bonds (distance) P-C4' energy: -19.349
flat angles C4'-P-C4' energy: -31.232
flat angles P-C4'-P energy: -20.873
tors. eta vs tors. theta energy: -48.789
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: 3, replica: 8
=====================================
Write number: 206
Temperature: 1.000000
Total energy: -543.544500 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.544500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.039005 (E_RNA)
where:
Base-Base interactions energy: -388.131
where: short stacking energy: -148.199
Base-Backbone interact. energy: -0.001
local terms energy: -155.907108
where:
bonds (distance) C4'-P energy: -25.802
bonds (distance) P-C4' energy: -30.509
flat angles C4'-P-C4' energy: -31.058
flat angles P-C4'-P energy: -21.533
tors. eta vs tors. theta energy: -47.005
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: 10
=====================================
Write number: 206
Temperature: 1.050000
Total energy: -546.649654 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.649654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.676050 (E_RNA)
where:
Base-Base interactions energy: -392.311
where: short stacking energy: -159.622
Base-Backbone interact. energy: -0.000
local terms energy: -154.411426
where:
bonds (distance) C4'-P energy: -26.098
bonds (distance) P-C4' energy: -32.263
flat angles C4'-P-C4' energy: -28.972
flat angles P-C4'-P energy: -19.899
tors. eta vs tors. theta energy: -47.180
Dist. restrs. and SS energy: 0.026 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.046 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 206
Temperature: 1.100000
Total energy: -545.783230 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.783230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.939560 (E_RNA)
where:
Base-Base interactions energy: -382.130
where: short stacking energy: -151.611
Base-Backbone interact. energy: -0.001
local terms energy: -164.944304
where:
bonds (distance) C4'-P energy: -30.671
bonds (distance) P-C4' energy: -31.176
flat angles C4'-P-C4' energy: -32.370
flat angles P-C4'-P energy: -22.706
tors. eta vs tors. theta energy: -48.021
Dist. restrs. and SS energy: 0.156 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.136 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 206
Temperature: 1.150000
Total energy: -510.855496 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.855496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.017348 (E_RNA)
where:
Base-Base interactions energy: -373.588
where: short stacking energy: -146.202
Base-Backbone interact. energy: -0.026
local terms energy: -137.403432
where:
bonds (distance) C4'-P energy: -23.668
bonds (distance) P-C4' energy: -22.868
flat angles C4'-P-C4' energy: -24.185
flat angles P-C4'-P energy: -19.936
tors. eta vs tors. theta energy: -46.745
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: 2
=====================================
Write number: 206
Temperature: 1.200000
Total energy: -521.149294 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.149294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.290247 (E_RNA)
where:
Base-Base interactions energy: -376.703
where: short stacking energy: -145.965
Base-Backbone interact. energy: -0.601
local terms energy: -143.985906
where:
bonds (distance) C4'-P energy: -26.630
bonds (distance) P-C4' energy: -19.104
flat angles C4'-P-C4' energy: -28.235
flat angles P-C4'-P energy: -23.618
tors. eta vs tors. theta energy: -46.399
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: 5
=====================================
Write number: 206
Temperature: 1.250000
Total energy: -499.142466 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.142466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.572845 (E_RNA)
where:
Base-Base interactions energy: -361.926
where: short stacking energy: -138.848
Base-Backbone interact. energy: -0.002
local terms energy: -138.644977
where:
bonds (distance) C4'-P energy: -22.042
bonds (distance) P-C4' energy: -26.268
flat angles C4'-P-C4' energy: -30.293
flat angles P-C4'-P energy: -15.958
tors. eta vs tors. theta energy: -44.084
Dist. restrs. and SS energy: 1.430 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 206
Temperature: 1.300000
Total energy: -448.319631 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -448.319631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -450.989083 (E_RNA)
where:
Base-Base interactions energy: -343.371
where: short stacking energy: -125.398
Base-Backbone interact. energy: 0.656
local terms energy: -108.780235
where:
bonds (distance) C4'-P energy: -23.556
bonds (distance) P-C4' energy: -24.014
flat angles C4'-P-C4' energy: -16.043
flat angles P-C4'-P energy: -11.489
tors. eta vs tors. theta energy: -33.678
Dist. restrs. and SS energy: 2.669 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.506 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 206
Temperature: 1.350000
Total energy: -440.850742 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -440.850742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -445.441926 (E_RNA)
where:
Base-Base interactions energy: -325.698
where: short stacking energy: -119.258
Base-Backbone interact. energy: -0.098
local terms energy: -119.645527
where:
bonds (distance) C4'-P energy: -20.324
bonds (distance) P-C4' energy: -28.231
flat angles C4'-P-C4' energy: -21.319
flat angles P-C4'-P energy: -20.040
tors. eta vs tors. theta energy: -29.731
Dist. restrs. and SS energy: 4.591 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 207
Temperature: 0.900000
Total energy: -562.760877 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.760877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.047869 (E_RNA)
where:
Base-Base interactions energy: -406.075
where: short stacking energy: -159.759
Base-Backbone interact. energy: -0.150
local terms energy: -156.823184
where:
bonds (distance) C4'-P energy: -23.444
bonds (distance) P-C4' energy: -28.087
flat angles C4'-P-C4' energy: -34.018
flat angles P-C4'-P energy: -21.149
tors. eta vs tors. theta energy: -50.126
Dist. restrs. and SS energy: 0.287 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 207
Temperature: 0.950000
Total energy: -555.567741 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.567741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.980191 (E_RNA)
where:
Base-Base interactions energy: -394.287
where: short stacking energy: -156.205
Base-Backbone interact. energy: -0.002
local terms energy: -161.691117
where:
bonds (distance) C4'-P energy: -27.493
bonds (distance) P-C4' energy: -29.879
flat angles C4'-P-C4' energy: -33.632
flat angles P-C4'-P energy: -22.025
tors. eta vs tors. theta energy: -48.662
Dist. restrs. and SS energy: 0.412 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 207
Temperature: 1.000000
Total energy: -549.091640 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.091640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.201708 (E_RNA)
where:
Base-Base interactions energy: -386.623
where: short stacking energy: -155.374
Base-Backbone interact. energy: -0.003
local terms energy: -162.575691
where:
bonds (distance) C4'-P energy: -27.170
bonds (distance) P-C4' energy: -30.328
flat angles C4'-P-C4' energy: -30.720
flat angles P-C4'-P energy: -25.571
tors. eta vs tors. theta energy: -48.786
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: 4, replica: 10
=====================================
Write number: 207
Temperature: 1.050000
Total energy: -536.820232 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.820232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.541342 (E_RNA)
where:
Base-Base interactions energy: -379.800
where: short stacking energy: -150.072
Base-Backbone interact. energy: -0.003
local terms energy: -157.737496
where:
bonds (distance) C4'-P energy: -22.381
bonds (distance) P-C4' energy: -29.310
flat angles C4'-P-C4' energy: -33.709
flat angles P-C4'-P energy: -25.289
tors. eta vs tors. theta energy: -47.048
Dist. restrs. and SS energy: 0.721 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 207
Temperature: 1.100000
Total energy: -538.976790 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.976790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.555628 (E_RNA)
where:
Base-Base interactions energy: -383.248
where: short stacking energy: -150.934
Base-Backbone interact. energy: -0.036
local terms energy: -156.513837
where:
bonds (distance) C4'-P energy: -27.163
bonds (distance) P-C4' energy: -29.208
flat angles C4'-P-C4' energy: -29.646
flat angles P-C4'-P energy: -23.018
tors. eta vs tors. theta energy: -47.478
Dist. restrs. and SS energy: 0.579 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.241 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 207
Temperature: 1.150000
Total energy: -524.901691 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.901691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.299545 (E_RNA)
where:
Base-Base interactions energy: -386.005
where: short stacking energy: -145.811
Base-Backbone interact. energy: -0.068
local terms energy: -139.226024
where:
bonds (distance) C4'-P energy: -19.372
bonds (distance) P-C4' energy: -25.244
flat angles C4'-P-C4' energy: -27.211
flat angles P-C4'-P energy: -21.152
tors. eta vs tors. theta energy: -46.246
Dist. restrs. and SS energy: 0.398 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 207
Temperature: 1.200000
Total energy: -506.848627 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.848627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.059558 (E_RNA)
where:
Base-Base interactions energy: -369.850
where: short stacking energy: -137.609
Base-Backbone interact. energy: -0.040
local terms energy: -137.169369
where:
bonds (distance) C4'-P energy: -23.477
bonds (distance) P-C4' energy: -26.577
flat angles C4'-P-C4' energy: -24.817
flat angles P-C4'-P energy: -17.615
tors. eta vs tors. theta energy: -44.683
Dist. restrs. and SS energy: 0.211 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 207
Temperature: 1.250000
Total energy: -449.708420 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -449.708420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -451.281714 (E_RNA)
where:
Base-Base interactions energy: -331.464
where: short stacking energy: -119.405
Base-Backbone interact. energy: -0.275
local terms energy: -119.542859
where:
bonds (distance) C4'-P energy: -22.537
bonds (distance) P-C4' energy: -17.289
flat angles C4'-P-C4' energy: -22.817
flat angles P-C4'-P energy: -25.015
tors. eta vs tors. theta energy: -31.885
Dist. restrs. and SS energy: 1.573 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 207
Temperature: 1.300000
Total energy: -491.727802 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -491.727802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -491.866249 (E_RNA)
where:
Base-Base interactions energy: -367.150
where: short stacking energy: -141.357
Base-Backbone interact. energy: -0.094
local terms energy: -124.621923
where:
bonds (distance) C4'-P energy: -18.097
bonds (distance) P-C4' energy: -24.507
flat angles C4'-P-C4' energy: -22.481
flat angles P-C4'-P energy: -15.439
tors. eta vs tors. theta energy: -44.098
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: 10, replica: 7
=====================================
Write number: 207
Temperature: 1.350000
Total energy: -440.273839 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -440.273839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -442.227460 (E_RNA)
where:
Base-Base interactions energy: -335.145
where: short stacking energy: -126.359
Base-Backbone interact. energy: -0.976
local terms energy: -106.106174
where:
bonds (distance) C4'-P energy: -20.327
bonds (distance) P-C4' energy: -14.920
flat angles C4'-P-C4' energy: -25.942
flat angles P-C4'-P energy: -13.932
tors. eta vs tors. theta energy: -30.985
Dist. restrs. and SS energy: 1.954 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 208
Temperature: 0.900000
Total energy: -556.536889 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.536889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.606950 (E_RNA)
where:
Base-Base interactions energy: -404.439
where: short stacking energy: -164.297
Base-Backbone interact. energy: -0.001
local terms energy: -152.166700
where:
bonds (distance) C4'-P energy: -30.790
bonds (distance) P-C4' energy: -19.356
flat angles C4'-P-C4' energy: -29.811
flat angles P-C4'-P energy: -20.879
tors. eta vs tors. theta energy: -51.332
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: 6
=====================================
Write number: 208
Temperature: 0.950000
Total energy: -553.903047 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.903047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.150125 (E_RNA)
where:
Base-Base interactions energy: -393.965
where: short stacking energy: -160.186
Base-Backbone interact. energy: -0.002
local terms energy: -160.182924
where:
bonds (distance) C4'-P energy: -26.206
bonds (distance) P-C4' energy: -26.706
flat angles C4'-P-C4' energy: -34.101
flat angles P-C4'-P energy: -24.075
tors. eta vs tors. theta energy: -49.095
Dist. restrs. and SS energy: 0.247 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 208
Temperature: 1.000000
Total energy: -540.398485 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.398485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.841771 (E_RNA)
where:
Base-Base interactions energy: -391.141
where: short stacking energy: -152.129
Base-Backbone interact. energy: -0.047
local terms energy: -150.501187
where:
bonds (distance) C4'-P energy: -25.395
bonds (distance) P-C4' energy: -24.667
flat angles C4'-P-C4' energy: -31.462
flat angles P-C4'-P energy: -22.126
tors. eta vs tors. theta energy: -46.851
Dist. restrs. and SS energy: 0.443 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.847 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 208
Temperature: 1.050000
Total energy: -554.193760 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.193760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.505135 (E_RNA)
where:
Base-Base interactions energy: -390.161
where: short stacking energy: -152.833
Base-Backbone interact. energy: -0.001
local terms energy: -164.343061
where:
bonds (distance) C4'-P energy: -29.867
bonds (distance) P-C4' energy: -24.259
flat angles C4'-P-C4' energy: -34.908
flat angles P-C4'-P energy: -26.311
tors. eta vs tors. theta energy: -48.998
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: 1
=====================================
Write number: 208
Temperature: 1.100000
Total energy: -533.094176 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.094176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.782757 (E_RNA)
where:
Base-Base interactions energy: -376.130
where: short stacking energy: -144.670
Base-Backbone interact. energy: -0.006
local terms energy: -157.646234
where:
bonds (distance) C4'-P energy: -27.326
bonds (distance) P-C4' energy: -30.409
flat angles C4'-P-C4' energy: -34.459
flat angles P-C4'-P energy: -18.722
tors. eta vs tors. theta energy: -46.731
Dist. restrs. and SS energy: 0.689 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 208
Temperature: 1.150000
Total energy: -529.533098 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.533098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.673547 (E_RNA)
where:
Base-Base interactions energy: -377.214
where: short stacking energy: -141.497
Base-Backbone interact. energy: -0.003
local terms energy: -152.456675
where:
bonds (distance) C4'-P energy: -27.816
bonds (distance) P-C4' energy: -26.931
flat angles C4'-P-C4' energy: -32.053
flat angles P-C4'-P energy: -20.570
tors. eta vs tors. theta energy: -45.086
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: 7, replica: 3
=====================================
Write number: 208
Temperature: 1.200000
Total energy: -479.298201 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -479.298201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -479.564264 (E_RNA)
where:
Base-Base interactions energy: -344.475
where: short stacking energy: -128.655
Base-Backbone interact. energy: -0.398
local terms energy: -134.691315
where:
bonds (distance) C4'-P energy: -24.683
bonds (distance) P-C4' energy: -27.672
flat angles C4'-P-C4' energy: -27.242
flat angles P-C4'-P energy: -19.990
tors. eta vs tors. theta energy: -35.104
Dist. restrs. and SS energy: 0.266 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 208
Temperature: 1.250000
Total energy: -503.690231 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.690231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.946061 (E_RNA)
where:
Base-Base interactions energy: -361.561
where: short stacking energy: -135.785
Base-Backbone interact. energy: -0.000
local terms energy: -142.384781
where:
bonds (distance) C4'-P energy: -24.399
bonds (distance) P-C4' energy: -24.352
flat angles C4'-P-C4' energy: -28.249
flat angles P-C4'-P energy: -22.440
tors. eta vs tors. theta energy: -42.946
Dist. restrs. and SS energy: 0.256 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 208
Temperature: 1.300000
Total energy: -499.096110 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.096110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.499125 (E_RNA)
where:
Base-Base interactions energy: -359.900
where: short stacking energy: -136.973
Base-Backbone interact. energy: -0.012
local terms energy: -140.861167
where:
bonds (distance) C4'-P energy: -21.039
bonds (distance) P-C4' energy: -24.877
flat angles C4'-P-C4' energy: -30.102
flat angles P-C4'-P energy: -20.567
tors. eta vs tors. theta energy: -44.276
Dist. restrs. and SS energy: 0.403 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.274 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 208
Temperature: 1.350000
Total energy: -445.468797 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -445.468797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -452.244002 (E_RNA)
where:
Base-Base interactions energy: -330.337
where: short stacking energy: -131.537
Base-Backbone interact. energy: 0.499
local terms energy: -122.405855
where:
bonds (distance) C4'-P energy: -19.181
bonds (distance) P-C4' energy: -16.106
flat angles C4'-P-C4' energy: -29.351
flat angles P-C4'-P energy: -20.404
tors. eta vs tors. theta energy: -37.364
Dist. restrs. and SS energy: 6.775 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 209
Temperature: 0.900000
Total energy: -554.438219 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.438219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.441881 (E_RNA)
where:
Base-Base interactions energy: -395.818
where: short stacking energy: -156.877
Base-Backbone interact. energy: -0.011
local terms energy: -158.613542
where:
bonds (distance) C4'-P energy: -29.856
bonds (distance) P-C4' energy: -26.209
flat angles C4'-P-C4' energy: -31.704
flat angles P-C4'-P energy: -22.092
tors. eta vs tors. theta energy: -48.752
Dist. restrs. and SS energy: 0.004 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 209
Temperature: 0.950000
Total energy: -545.813495 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.813495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.986471 (E_RNA)
where:
Base-Base interactions energy: -397.054
where: short stacking energy: -153.016
Base-Backbone interact. energy: -0.108
local terms energy: -149.715024
where:
bonds (distance) C4'-P energy: -23.136
bonds (distance) P-C4' energy: -25.788
flat angles C4'-P-C4' energy: -30.301
flat angles P-C4'-P energy: -23.303
tors. eta vs tors. theta energy: -47.186
Dist. restrs. and SS energy: 0.173 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.891 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 209
Temperature: 1.000000
Total energy: -545.751556 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.751556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.801555 (E_RNA)
where:
Base-Base interactions energy: -388.573
where: short stacking energy: -158.672
Base-Backbone interact. energy: -0.001
local terms energy: -157.227678
where:
bonds (distance) C4'-P energy: -27.358
bonds (distance) P-C4' energy: -23.690
flat angles C4'-P-C4' energy: -31.675
flat angles P-C4'-P energy: -24.383
tors. eta vs tors. theta energy: -50.122
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: 4, replica: 8
=====================================
Write number: 209
Temperature: 1.050000
Total energy: -544.159962 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.159962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.411395 (E_RNA)
where:
Base-Base interactions energy: -393.556
where: short stacking energy: -152.615
Base-Backbone interact. energy: -0.003
local terms energy: -150.852946
where:
bonds (distance) C4'-P energy: -20.751
bonds (distance) P-C4' energy: -27.555
flat angles C4'-P-C4' energy: -32.535
flat angles P-C4'-P energy: -21.693
tors. eta vs tors. theta energy: -48.318
Dist. restrs. and SS energy: 0.251 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 209
Temperature: 1.100000
Total energy: -536.231037 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.231037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.185803 (E_RNA)
where:
Base-Base interactions energy: -380.927
where: short stacking energy: -155.831
Base-Backbone interact. energy: -0.001
local terms energy: -156.258072
where:
bonds (distance) C4'-P energy: -24.092
bonds (distance) P-C4' energy: -31.879
flat angles C4'-P-C4' energy: -29.247
flat angles P-C4'-P energy: -23.192
tors. eta vs tors. theta energy: -47.848
Dist. restrs. and SS energy: 0.955 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 209
Temperature: 1.150000
Total energy: -526.737766 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.737766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.978332 (E_RNA)
where:
Base-Base interactions energy: -379.002
where: short stacking energy: -144.791
Base-Backbone interact. energy: -0.095
local terms energy: -148.159051
where:
bonds (distance) C4'-P energy: -21.685
bonds (distance) P-C4' energy: -29.416
flat angles C4'-P-C4' energy: -29.832
flat angles P-C4'-P energy: -16.389
tors. eta vs tors. theta energy: -50.837
Dist. restrs. and SS energy: 0.241 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.278 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 209
Temperature: 1.200000
Total energy: -460.852829 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -460.852829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -461.716054 (E_RNA)
where:
Base-Base interactions energy: -336.357
where: short stacking energy: -120.454
Base-Backbone interact. energy: -0.332
local terms energy: -125.026861
where:
bonds (distance) C4'-P energy: -23.722
bonds (distance) P-C4' energy: -23.041
flat angles C4'-P-C4' energy: -28.099
flat angles P-C4'-P energy: -18.508
tors. eta vs tors. theta energy: -31.656
Dist. restrs. and SS energy: 0.863 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 209
Temperature: 1.250000
Total energy: -500.846441 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.846441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.235103 (E_RNA)
where:
Base-Base interactions energy: -365.767
where: short stacking energy: -132.041
Base-Backbone interact. energy: -0.107
local terms energy: -135.360807
where:
bonds (distance) C4'-P energy: -27.916
bonds (distance) P-C4' energy: -29.242
flat angles C4'-P-C4' energy: -21.380
flat angles P-C4'-P energy: -14.843
tors. eta vs tors. theta energy: -41.980
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: 209
Temperature: 1.300000
Total energy: -492.065782 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -492.065782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -492.458223 (E_RNA)
where:
Base-Base interactions energy: -360.403
where: short stacking energy: -139.279
Base-Backbone interact. energy: -0.114
local terms energy: -131.941643
where:
bonds (distance) C4'-P energy: -21.209
bonds (distance) P-C4' energy: -17.119
flat angles C4'-P-C4' energy: -27.620
flat angles P-C4'-P energy: -21.794
tors. eta vs tors. theta energy: -44.199
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: 7
=====================================
Write number: 209
Temperature: 1.350000
Total energy: -452.949452 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -452.949452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -458.954866 (E_RNA)
where:
Base-Base interactions energy: -325.406
where: short stacking energy: -126.567
Base-Backbone interact. energy: -1.812
local terms energy: -131.737476
where:
bonds (distance) C4'-P energy: -24.350
bonds (distance) P-C4' energy: -24.815
flat angles C4'-P-C4' energy: -27.518
flat angles P-C4'-P energy: -20.573
tors. eta vs tors. theta energy: -34.481
Dist. restrs. and SS energy: 6.005 (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: 4
=====================================
Write number: 210
Temperature: 0.900000
Total energy: -547.633467 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.633467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.093594 (E_RNA)
where:
Base-Base interactions energy: -389.716
where: short stacking energy: -154.384
Base-Backbone interact. energy: -0.009
local terms energy: -158.368707
where:
bonds (distance) C4'-P energy: -28.165
bonds (distance) P-C4' energy: -29.710
flat angles C4'-P-C4' energy: -26.725
flat angles P-C4'-P energy: -26.303
tors. eta vs tors. theta energy: -47.466
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: 2, replica: 10
=====================================
Write number: 210
Temperature: 0.950000
Total energy: -552.451000 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.451000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.651163 (E_RNA)
where:
Base-Base interactions energy: -391.629
where: short stacking energy: -153.742
Base-Backbone interact. energy: -0.041
local terms energy: -160.981026
where:
bonds (distance) C4'-P energy: -26.451
bonds (distance) P-C4' energy: -26.978
flat angles C4'-P-C4' energy: -32.818
flat angles P-C4'-P energy: -28.096
tors. eta vs tors. theta energy: -46.637
Dist. restrs. and SS energy: 0.200 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 210
Temperature: 1.000000
Total energy: -550.074276 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.074276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.436018 (E_RNA)
where:
Base-Base interactions energy: -393.018
where: short stacking energy: -156.521
Base-Backbone interact. energy: -0.002
local terms energy: -157.416165
where:
bonds (distance) C4'-P energy: -22.057
bonds (distance) P-C4' energy: -31.370
flat angles C4'-P-C4' energy: -29.648
flat angles P-C4'-P energy: -24.623
tors. eta vs tors. theta energy: -49.718
Dist. restrs. and SS energy: 0.362 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 210
Temperature: 1.050000
Total energy: -545.272028 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.272028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.507652 (E_RNA)
where:
Base-Base interactions energy: -392.776
where: short stacking energy: -159.311
Base-Backbone interact. energy: -0.006
local terms energy: -152.726501
where:
bonds (distance) C4'-P energy: -21.149
bonds (distance) P-C4' energy: -30.559
flat angles C4'-P-C4' energy: -32.581
flat angles P-C4'-P energy: -19.133
tors. eta vs tors. theta energy: -49.303
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: 9
=====================================
Write number: 210
Temperature: 1.100000
Total energy: -541.965296 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.965296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.429391 (E_RNA)
where:
Base-Base interactions energy: -384.533
where: short stacking energy: -154.940
Base-Backbone interact. energy: -0.012
local terms energy: -159.498741
where:
bonds (distance) C4'-P energy: -24.049
bonds (distance) P-C4' energy: -32.164
flat angles C4'-P-C4' energy: -33.528
flat angles P-C4'-P energy: -20.074
tors. eta vs tors. theta energy: -49.683
Dist. restrs. and SS energy: 0.464 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.614 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 210
Temperature: 1.150000
Total energy: -530.409736 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.409736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.911917 (E_RNA)
where:
Base-Base interactions energy: -379.514
where: short stacking energy: -145.618
Base-Backbone interact. energy: -0.282
local terms energy: -151.116090
where:
bonds (distance) C4'-P energy: -26.266
bonds (distance) P-C4' energy: -22.417
flat angles C4'-P-C4' energy: -30.699
flat angles P-C4'-P energy: -23.072
tors. eta vs tors. theta energy: -48.663
Dist. restrs. and SS energy: 0.502 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 210
Temperature: 1.200000
Total energy: -503.092629 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.092629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.264076 (E_RNA)
where:
Base-Base interactions energy: -356.507
where: short stacking energy: -142.290
Base-Backbone interact. energy: -0.009
local terms energy: -146.747704
where:
bonds (distance) C4'-P energy: -26.969
bonds (distance) P-C4' energy: -22.082
flat angles C4'-P-C4' energy: -32.448
flat angles P-C4'-P energy: -20.139
tors. eta vs tors. theta energy: -45.110
Dist. restrs. and SS energy: 0.171 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 210
Temperature: 1.250000
Total energy: -452.726764 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -452.726764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -454.699742 (E_RNA)
where:
Base-Base interactions energy: -333.045
where: short stacking energy: -120.527
Base-Backbone interact. energy: 2.616
local terms energy: -124.271161
where:
bonds (distance) C4'-P energy: -24.044
bonds (distance) P-C4' energy: -21.979
flat angles C4'-P-C4' energy: -23.377
flat angles P-C4'-P energy: -19.714
tors. eta vs tors. theta energy: -35.157
Dist. restrs. and SS energy: 1.973 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 210
Temperature: 1.300000
Total energy: -496.054390 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -496.054390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -496.267225 (E_RNA)
where:
Base-Base interactions energy: -366.743
where: short stacking energy: -135.889
Base-Backbone interact. energy: -0.133
local terms energy: -129.390891
where:
bonds (distance) C4'-P energy: -25.058
bonds (distance) P-C4' energy: -23.280
flat angles C4'-P-C4' energy: -23.731
flat angles P-C4'-P energy: -15.131
tors. eta vs tors. theta energy: -42.192
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: 10, replica: 7
=====================================
Write number: 210
Temperature: 1.350000
Total energy: -420.718057 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -420.718057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -429.896371 (E_RNA)
where:
Base-Base interactions energy: -301.157
where: short stacking energy: -111.998
Base-Backbone interact. energy: 0.209
local terms energy: -128.948724
where:
bonds (distance) C4'-P energy: -18.577
bonds (distance) P-C4' energy: -31.359
flat angles C4'-P-C4' energy: -23.811
flat angles P-C4'-P energy: -19.890
tors. eta vs tors. theta energy: -35.312
Dist. restrs. and SS energy: 9.178 (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: 4
=====================================
Write number: 211
Temperature: 0.900000
Total energy: -552.143986 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.143986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.423006 (E_RNA)
where:
Base-Base interactions energy: -392.838
where: short stacking energy: -155.417
Base-Backbone interact. energy: -0.005
local terms energy: -159.580011
where:
bonds (distance) C4'-P energy: -28.938
bonds (distance) P-C4' energy: -24.966
flat angles C4'-P-C4' energy: -31.976
flat angles P-C4'-P energy: -23.426
tors. eta vs tors. theta energy: -50.274
Dist. restrs. and SS energy: 0.279 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 211
Temperature: 0.950000
Total energy: -564.940882 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -564.940882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.076575 (E_RNA)
where:
Base-Base interactions energy: -411.176
where: short stacking energy: -169.007
Base-Backbone interact. energy: -0.280
local terms energy: -153.620256
where:
bonds (distance) C4'-P energy: -22.769
bonds (distance) P-C4' energy: -23.043
flat angles C4'-P-C4' energy: -32.623
flat angles P-C4'-P energy: -24.013
tors. eta vs tors. theta energy: -51.172
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: 10
=====================================
Write number: 211
Temperature: 1.000000
Total energy: -546.157233 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.157233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.501352 (E_RNA)
where:
Base-Base interactions energy: -389.006
where: short stacking energy: -153.690
Base-Backbone interact. energy: -0.232
local terms energy: -157.263893
where:
bonds (distance) C4'-P energy: -24.599
bonds (distance) P-C4' energy: -29.353
flat angles C4'-P-C4' energy: -33.052
flat angles P-C4'-P energy: -22.724
tors. eta vs tors. theta energy: -47.536
Dist. restrs. and SS energy: 0.344 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 211
Temperature: 1.050000
Total energy: -541.647953 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.647953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.007119 (E_RNA)
where:
Base-Base interactions energy: -388.257
where: short stacking energy: -155.066
Base-Backbone interact. energy: -0.240
local terms energy: -153.510114
where:
bonds (distance) C4'-P energy: -24.306
bonds (distance) P-C4' energy: -21.534
flat angles C4'-P-C4' energy: -33.764
flat angles P-C4'-P energy: -24.105
tors. eta vs tors. theta energy: -49.802
Dist. restrs. and SS energy: 0.359 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 211
Temperature: 1.100000
Total energy: -536.429718 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.429718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.563779 (E_RNA)
where:
Base-Base interactions energy: -383.903
where: short stacking energy: -150.018
Base-Backbone interact. energy: -0.754
local terms energy: -152.471105
where:
bonds (distance) C4'-P energy: -27.394
bonds (distance) P-C4' energy: -28.246
flat angles C4'-P-C4' energy: -31.502
flat angles P-C4'-P energy: -19.630
tors. eta vs tors. theta energy: -45.699
Dist. restrs. and SS energy: 0.134 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.564 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 211
Temperature: 1.150000
Total energy: -522.115671 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.115671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.669509 (E_RNA)
where:
Base-Base interactions energy: -370.328
where: short stacking energy: -144.149
Base-Backbone interact. energy: -0.017
local terms energy: -152.324375
where:
bonds (distance) C4'-P energy: -25.341
bonds (distance) P-C4' energy: -27.291
flat angles C4'-P-C4' energy: -30.241
flat angles P-C4'-P energy: -20.801
tors. eta vs tors. theta energy: -48.651
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: 5
=====================================
Write number: 211
Temperature: 1.200000
Total energy: -499.861090 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.861090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.372579 (E_RNA)
where:
Base-Base interactions energy: -364.076
where: short stacking energy: -137.677
Base-Backbone interact. energy: -0.022
local terms energy: -136.273808
where:
bonds (distance) C4'-P energy: -25.466
bonds (distance) P-C4' energy: -25.820
flat angles C4'-P-C4' energy: -28.464
flat angles P-C4'-P energy: -15.974
tors. eta vs tors. theta energy: -40.549
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: 2
=====================================
Write number: 211
Temperature: 1.250000
Total energy: -498.318864 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -498.318864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -498.834461 (E_RNA)
where:
Base-Base interactions energy: -366.612
where: short stacking energy: -136.368
Base-Backbone interact. energy: -0.582
local terms energy: -131.640460
where:
bonds (distance) C4'-P energy: -24.958
bonds (distance) P-C4' energy: -16.612
flat angles C4'-P-C4' energy: -29.758
flat angles P-C4'-P energy: -16.098
tors. eta vs tors. theta energy: -44.213
Dist. restrs. and SS energy: 0.516 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 211
Temperature: 1.300000
Total energy: -457.225080 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -457.225080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -458.587834 (E_RNA)
where:
Base-Base interactions energy: -341.482
where: short stacking energy: -128.317
Base-Backbone interact. energy: 3.624
local terms energy: -120.729657
where:
bonds (distance) C4'-P energy: -22.076
bonds (distance) P-C4' energy: -17.379
flat angles C4'-P-C4' energy: -26.122
flat angles P-C4'-P energy: -16.349
tors. eta vs tors. theta energy: -38.804
Dist. restrs. and SS energy: 1.363 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 211
Temperature: 1.350000
Total energy: -445.420831 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -445.420831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -446.711749 (E_RNA)
where:
Base-Base interactions energy: -328.451
where: short stacking energy: -113.904
Base-Backbone interact. energy: 1.497
local terms energy: -119.757799
where:
bonds (distance) C4'-P energy: -14.525
bonds (distance) P-C4' energy: -16.016
flat angles C4'-P-C4' energy: -28.123
flat angles P-C4'-P energy: -25.073
tors. eta vs tors. theta energy: -36.021
Dist. restrs. and SS energy: 1.291 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 212
Temperature: 0.900000
Total energy: -558.247379 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.247379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.529522 (E_RNA)
where:
Base-Base interactions energy: -393.838
where: short stacking energy: -154.606
Base-Backbone interact. energy: -0.030
local terms energy: -164.661191
where:
bonds (distance) C4'-P energy: -23.742
bonds (distance) P-C4' energy: -31.525
flat angles C4'-P-C4' energy: -37.316
flat angles P-C4'-P energy: -24.830
tors. eta vs tors. theta energy: -47.249
Dist. restrs. and SS energy: 0.282 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 212
Temperature: 0.950000
Total energy: -539.851663 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.851663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.045639 (E_RNA)
where:
Base-Base interactions energy: -381.688
where: short stacking energy: -149.286
Base-Backbone interact. energy: -0.125
local terms energy: -158.233000
where:
bonds (distance) C4'-P energy: -25.556
bonds (distance) P-C4' energy: -28.666
flat angles C4'-P-C4' energy: -33.156
flat angles P-C4'-P energy: -24.772
tors. eta vs tors. theta energy: -46.083
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: 212
Temperature: 1.000000
Total energy: -548.847658 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.847658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.052720 (E_RNA)
where:
Base-Base interactions energy: -392.866
where: short stacking energy: -154.690
Base-Backbone interact. energy: -0.006
local terms energy: -156.181270
where:
bonds (distance) C4'-P energy: -22.720
bonds (distance) P-C4' energy: -30.852
flat angles C4'-P-C4' energy: -30.968
flat angles P-C4'-P energy: -26.268
tors. eta vs tors. theta energy: -45.374
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: 10
=====================================
Write number: 212
Temperature: 1.050000
Total energy: -534.607411 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.607411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.710563 (E_RNA)
where:
Base-Base interactions energy: -383.947
where: short stacking energy: -147.724
Base-Backbone interact. energy: -0.012
local terms energy: -150.751339
where:
bonds (distance) C4'-P energy: -24.766
bonds (distance) P-C4' energy: -28.452
flat angles C4'-P-C4' energy: -28.007
flat angles P-C4'-P energy: -21.794
tors. eta vs tors. theta energy: -47.733
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: 1
=====================================
Write number: 212
Temperature: 1.100000
Total energy: -537.802721 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.802721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.126846 (E_RNA)
where:
Base-Base interactions energy: -382.271
where: short stacking energy: -147.909
Base-Backbone interact. energy: -0.001
local terms energy: -155.854054
where:
bonds (distance) C4'-P energy: -21.329
bonds (distance) P-C4' energy: -24.146
flat angles C4'-P-C4' energy: -36.164
flat angles P-C4'-P energy: -25.652
tors. eta vs tors. theta energy: -48.562
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: 9
=====================================
Write number: 212
Temperature: 1.150000
Total energy: -523.135851 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.135851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.239919 (E_RNA)
where:
Base-Base interactions energy: -376.684
where: short stacking energy: -144.414
Base-Backbone interact. energy: -0.007
local terms energy: -146.549316
where:
bonds (distance) C4'-P energy: -26.491
bonds (distance) P-C4' energy: -27.990
flat angles C4'-P-C4' energy: -21.753
flat angles P-C4'-P energy: -21.412
tors. eta vs tors. theta energy: -48.904
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: 7, replica: 5
=====================================
Write number: 212
Temperature: 1.200000
Total energy: -506.734701 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.734701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.350332 (E_RNA)
where:
Base-Base interactions energy: -368.823
where: short stacking energy: -138.669
Base-Backbone interact. energy: 1.494
local terms energy: -140.021072
where:
bonds (distance) C4'-P energy: -30.215
bonds (distance) P-C4' energy: -26.901
flat angles C4'-P-C4' energy: -23.007
flat angles P-C4'-P energy: -19.951
tors. eta vs tors. theta energy: -39.946
Dist. restrs. and SS energy: 0.616 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 212
Temperature: 1.250000
Total energy: -506.478471 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.478471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.862373 (E_RNA)
where:
Base-Base interactions energy: -368.582
where: short stacking energy: -144.541
Base-Backbone interact. energy: -0.127
local terms energy: -138.153824
where:
bonds (distance) C4'-P energy: -21.762
bonds (distance) P-C4' energy: -27.395
flat angles C4'-P-C4' energy: -25.528
flat angles P-C4'-P energy: -16.347
tors. eta vs tors. theta energy: -47.121
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: 7
=====================================
Write number: 212
Temperature: 1.300000
Total energy: -458.896171 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -458.896171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -461.641018 (E_RNA)
where:
Base-Base interactions energy: -330.301
where: short stacking energy: -123.340
Base-Backbone interact. energy: -0.474
local terms energy: -130.865323
where:
bonds (distance) C4'-P energy: -20.537
bonds (distance) P-C4' energy: -29.280
flat angles C4'-P-C4' energy: -29.943
flat angles P-C4'-P energy: -17.398
tors. eta vs tors. theta energy: -33.707
Dist. restrs. and SS energy: 2.745 (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: 3
=====================================
Write number: 212
Temperature: 1.350000
Total energy: -459.915093 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -459.915093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -462.100020 (E_RNA)
where:
Base-Base interactions energy: -329.560
where: short stacking energy: -122.031
Base-Backbone interact. energy: -0.678
local terms energy: -131.861439
where:
bonds (distance) C4'-P energy: -21.618
bonds (distance) P-C4' energy: -29.726
flat angles C4'-P-C4' energy: -25.729
flat angles P-C4'-P energy: -17.869
tors. eta vs tors. theta energy: -36.919
Dist. restrs. and SS energy: 2.185 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 213
Temperature: 0.900000
Total energy: -566.420727 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -566.420727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -566.708704 (E_RNA)
where:
Base-Base interactions energy: -393.935
where: short stacking energy: -156.956
Base-Backbone interact. energy: -0.069
local terms energy: -172.704659
where:
bonds (distance) C4'-P energy: -34.270
bonds (distance) P-C4' energy: -31.620
flat angles C4'-P-C4' energy: -35.903
flat angles P-C4'-P energy: -24.242
tors. eta vs tors. theta energy: -46.669
Dist. restrs. and SS energy: 0.288 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 213
Temperature: 0.950000
Total energy: -559.860329 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.860329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.914473 (E_RNA)
where:
Base-Base interactions energy: -394.722
where: short stacking energy: -159.626
Base-Backbone interact. energy: -0.003
local terms energy: -165.189308
where:
bonds (distance) C4'-P energy: -30.893
bonds (distance) P-C4' energy: -29.598
flat angles C4'-P-C4' energy: -35.057
flat angles P-C4'-P energy: -23.299
tors. eta vs tors. theta energy: -46.342
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: 3, replica: 6
=====================================
Write number: 213
Temperature: 1.000000
Total energy: -542.751382 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.751382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.937691 (E_RNA)
where:
Base-Base interactions energy: -386.312
where: short stacking energy: -149.691
Base-Backbone interact. energy: -0.042
local terms energy: -156.583824
where:
bonds (distance) C4'-P energy: -29.670
bonds (distance) P-C4' energy: -30.797
flat angles C4'-P-C4' energy: -27.648
flat angles P-C4'-P energy: -24.357
tors. eta vs tors. theta energy: -44.112
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: 10
=====================================
Write number: 213
Temperature: 1.050000
Total energy: -525.907563 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.907563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.483082 (E_RNA)
where:
Base-Base interactions energy: -384.173
where: short stacking energy: -148.625
Base-Backbone interact. energy: -0.764
local terms energy: -141.545648
where:
bonds (distance) C4'-P energy: -23.420
bonds (distance) P-C4' energy: -24.197
flat angles C4'-P-C4' energy: -26.629
flat angles P-C4'-P energy: -24.154
tors. eta vs tors. theta energy: -43.145
Dist. restrs. and SS energy: 0.576 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 213
Temperature: 1.100000
Total energy: -528.108677 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.108677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.313152 (E_RNA)
where:
Base-Base interactions energy: -377.434
where: short stacking energy: -145.328
Base-Backbone interact. energy: -0.004
local terms energy: -150.874368
where:
bonds (distance) C4'-P energy: -23.489
bonds (distance) P-C4' energy: -29.464
flat angles C4'-P-C4' energy: -28.630
flat angles P-C4'-P energy: -22.845
tors. eta vs tors. theta energy: -46.447
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: -525.002823 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.002823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.609255 (E_RNA)
where:
Base-Base interactions energy: -385.427
where: short stacking energy: -154.163
Base-Backbone interact. energy: -0.154
local terms energy: -141.638377
where:
bonds (distance) C4'-P energy: -20.450
bonds (distance) P-C4' energy: -26.565
flat angles C4'-P-C4' energy: -27.594
flat angles P-C4'-P energy: -20.668
tors. eta vs tors. theta energy: -46.361
Dist. restrs. and SS energy: 0.606 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.610 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 213
Temperature: 1.200000
Total energy: -483.663185 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -483.663185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -484.199121 (E_RNA)
where:
Base-Base interactions energy: -366.083
where: short stacking energy: -138.720
Base-Backbone interact. energy: 0.740
local terms energy: -118.856433
where:
bonds (distance) C4'-P energy: -10.449
bonds (distance) P-C4' energy: -25.048
flat angles C4'-P-C4' energy: -30.740
flat angles P-C4'-P energy: -14.864
tors. eta vs tors. theta energy: -37.757
Dist. restrs. and SS energy: 0.536 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 213
Temperature: 1.250000
Total energy: -472.439193 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -472.439193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -473.499510 (E_RNA)
where:
Base-Base interactions energy: -344.804
where: short stacking energy: -128.586
Base-Backbone interact. energy: 0.965
local terms energy: -129.660132
where:
bonds (distance) C4'-P energy: -20.233
bonds (distance) P-C4' energy: -27.539
flat angles C4'-P-C4' energy: -25.238
flat angles P-C4'-P energy: -22.485
tors. eta vs tors. theta energy: -34.165
Dist. restrs. and SS energy: 1.060 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 213
Temperature: 1.300000
Total energy: -505.326923 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.326923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.675861 (E_RNA)
where:
Base-Base interactions energy: -367.521
where: short stacking energy: -141.778
Base-Backbone interact. energy: -0.296
local terms energy: -137.859404
where:
bonds (distance) C4'-P energy: -25.208
bonds (distance) P-C4' energy: -21.416
flat angles C4'-P-C4' energy: -23.805
flat angles P-C4'-P energy: -17.124
tors. eta vs tors. theta energy: -50.306
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: 3
=====================================
Write number: 213
Temperature: 1.350000
Total energy: -443.951737 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -443.951737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -445.173498 (E_RNA)
where:
Base-Base interactions energy: -319.725
where: short stacking energy: -117.822
Base-Backbone interact. energy: -1.823
local terms energy: -124.363521
where:
bonds (distance) C4'-P energy: -21.267
bonds (distance) P-C4' energy: -23.824
flat angles C4'-P-C4' energy: -29.753
flat angles P-C4'-P energy: -18.054
tors. eta vs tors. theta energy: -31.465
Dist. restrs. and SS energy: 1.222 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.738 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 214
Temperature: 0.900000
Total energy: -562.210631 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.210631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.294705 (E_RNA)
where:
Base-Base interactions energy: -397.114
where: short stacking energy: -156.253
Base-Backbone interact. energy: -0.001
local terms energy: -165.179790
where:
bonds (distance) C4'-P energy: -27.004
bonds (distance) P-C4' energy: -31.932
flat angles C4'-P-C4' energy: -35.361
flat angles P-C4'-P energy: -25.196
tors. eta vs tors. theta energy: -45.687
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: 2, replica: 8
=====================================
Write number: 214
Temperature: 0.950000
Total energy: -557.890202 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.890202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.149993 (E_RNA)
where:
Base-Base interactions energy: -395.941
where: short stacking energy: -156.637
Base-Backbone interact. energy: -0.011
local terms energy: -162.198604
where:
bonds (distance) C4'-P energy: -24.369
bonds (distance) P-C4' energy: -30.086
flat angles C4'-P-C4' energy: -32.674
flat angles P-C4'-P energy: -22.595
tors. eta vs tors. theta energy: -52.474
Dist. restrs. and SS energy: 0.260 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 214
Temperature: 1.000000
Total energy: -547.021118 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.021118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.238688 (E_RNA)
where:
Base-Base interactions energy: -387.357
where: short stacking energy: -156.398
Base-Backbone interact. energy: -0.126
local terms energy: -159.756058
where:
bonds (distance) C4'-P energy: -29.834
bonds (distance) P-C4' energy: -27.240
flat angles C4'-P-C4' energy: -30.366
flat angles P-C4'-P energy: -19.497
tors. eta vs tors. theta energy: -52.819
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: 4, replica: 6
=====================================
Write number: 214
Temperature: 1.050000
Total energy: -535.287569 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.287569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.420478 (E_RNA)
where:
Base-Base interactions energy: -384.522
where: short stacking energy: -145.059
Base-Backbone interact. energy: -0.003
local terms energy: -150.896057
where:
bonds (distance) C4'-P energy: -25.501
bonds (distance) P-C4' energy: -26.245
flat angles C4'-P-C4' energy: -29.811
flat angles P-C4'-P energy: -25.082
tors. eta vs tors. theta energy: -44.257
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: 5, replica: 9
=====================================
Write number: 214
Temperature: 1.100000
Total energy: -525.014776 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.014776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.191524 (E_RNA)
where:
Base-Base interactions energy: -377.057
where: short stacking energy: -145.448
Base-Backbone interact. energy: -0.265
local terms energy: -147.869518
where:
bonds (distance) C4'-P energy: -17.578
bonds (distance) P-C4' energy: -31.292
flat angles C4'-P-C4' energy: -28.763
flat angles P-C4'-P energy: -23.680
tors. eta vs tors. theta energy: -46.556
Dist. restrs. and SS energy: 0.177 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 214
Temperature: 1.150000
Total energy: -526.943982 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.943982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.516659 (E_RNA)
where:
Base-Base interactions energy: -379.405
where: short stacking energy: -148.811
Base-Backbone interact. energy: -0.002
local terms energy: -148.423252
where:
bonds (distance) C4'-P energy: -27.137
bonds (distance) P-C4' energy: -22.742
flat angles C4'-P-C4' energy: -32.674
flat angles P-C4'-P energy: -20.536
tors. eta vs tors. theta energy: -45.334
Dist. restrs. and SS energy: 0.573 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.313 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 214
Temperature: 1.200000
Total energy: -483.122994 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -483.122994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -484.066459 (E_RNA)
where:
Base-Base interactions energy: -346.243
where: short stacking energy: -130.260
Base-Backbone interact. energy: -0.875
local terms energy: -136.948766
where:
bonds (distance) C4'-P energy: -24.848
bonds (distance) P-C4' energy: -29.535
flat angles C4'-P-C4' energy: -26.866
flat angles P-C4'-P energy: -19.561
tors. eta vs tors. theta energy: -36.139
Dist. restrs. and SS energy: 0.943 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 214
Temperature: 1.250000
Total energy: -481.281042 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -481.281042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -481.717072 (E_RNA)
where:
Base-Base interactions energy: -358.993
where: short stacking energy: -134.416
Base-Backbone interact. energy: -0.037
local terms energy: -125.769179
where:
bonds (distance) C4'-P energy: -24.179
bonds (distance) P-C4' energy: -20.945
flat angles C4'-P-C4' energy: -24.414
flat angles P-C4'-P energy: -15.835
tors. eta vs tors. theta energy: -40.396
Dist. restrs. and SS energy: 0.436 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.082 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 214
Temperature: 1.300000
Total energy: -507.763130 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.763130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.380634 (E_RNA)
where:
Base-Base interactions energy: -365.804
where: short stacking energy: -140.896
Base-Backbone interact. energy: -0.007
local terms energy: -142.570348
where:
bonds (distance) C4'-P energy: -27.559
bonds (distance) P-C4' energy: -20.147
flat angles C4'-P-C4' energy: -25.887
flat angles P-C4'-P energy: -23.358
tors. eta vs tors. theta energy: -45.619
Dist. restrs. and SS energy: 0.618 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 214
Temperature: 1.350000
Total energy: -441.047950 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -441.047950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -447.082808 (E_RNA)
where:
Base-Base interactions energy: -324.931
where: short stacking energy: -117.753
Base-Backbone interact. energy: -0.739
local terms energy: -121.673671
where:
bonds (distance) C4'-P energy: -17.546
bonds (distance) P-C4' energy: -20.264
flat angles C4'-P-C4' energy: -28.538
flat angles P-C4'-P energy: -18.724
tors. eta vs tors. theta energy: -36.600
Dist. restrs. and SS energy: 6.035 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.261 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 215
Temperature: 0.900000
Total energy: -558.367418 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.367418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.877742 (E_RNA)
where:
Base-Base interactions energy: -398.946
where: short stacking energy: -160.273
Base-Backbone interact. energy: -0.006
local terms energy: -159.926468
where:
bonds (distance) C4'-P energy: -29.931
bonds (distance) P-C4' energy: -31.707
flat angles C4'-P-C4' energy: -28.530
flat angles P-C4'-P energy: -20.053
tors. eta vs tors. theta energy: -49.705
Dist. restrs. and SS energy: 0.510 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 215
Temperature: 0.950000
Total energy: -554.924211 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.924211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.113144 (E_RNA)
where:
Base-Base interactions energy: -391.988
where: short stacking energy: -150.759
Base-Backbone interact. energy: -0.001
local terms energy: -163.506584
where:
bonds (distance) C4'-P energy: -27.898
bonds (distance) P-C4' energy: -30.863
flat angles C4'-P-C4' energy: -32.799
flat angles P-C4'-P energy: -22.991
tors. eta vs tors. theta energy: -48.954
Dist. restrs. and SS energy: 0.189 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.383 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 215
Temperature: 1.000000
Total energy: -546.808349 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.808349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.914798 (E_RNA)
where:
Base-Base interactions energy: -392.187
where: short stacking energy: -150.136
Base-Backbone interact. energy: -0.001
local terms energy: -154.726532
where:
bonds (distance) C4'-P energy: -23.179
bonds (distance) P-C4' energy: -29.312
flat angles C4'-P-C4' energy: -29.819
flat angles P-C4'-P energy: -22.674
tors. eta vs tors. theta energy: -49.743
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: 9
=====================================
Write number: 215
Temperature: 1.050000
Total energy: -542.226627 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.226627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.569414 (E_RNA)
where:
Base-Base interactions energy: -392.070
where: short stacking energy: -156.488
Base-Backbone interact. energy: 1.183
local terms energy: -152.808001
where:
bonds (distance) C4'-P energy: -29.203
bonds (distance) P-C4' energy: -25.648
flat angles C4'-P-C4' energy: -30.604
flat angles P-C4'-P energy: -19.296
tors. eta vs tors. theta energy: -48.056
Dist. restrs. and SS energy: 0.343 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.125 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 215
Temperature: 1.100000
Total energy: -529.824356 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.824356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.428698 (E_RNA)
where:
Base-Base interactions energy: -376.236
where: short stacking energy: -145.517
Base-Backbone interact. energy: -0.610
local terms energy: -153.582391
where:
bonds (distance) C4'-P energy: -27.492
bonds (distance) P-C4' energy: -26.199
flat angles C4'-P-C4' energy: -31.085
flat angles P-C4'-P energy: -23.684
tors. eta vs tors. theta energy: -45.123
Dist. restrs. and SS energy: 0.604 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 215
Temperature: 1.150000
Total energy: -524.783054 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.783054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.046774 (E_RNA)
where:
Base-Base interactions energy: -377.866
where: short stacking energy: -152.881
Base-Backbone interact. energy: -0.128
local terms energy: -147.052505
where:
bonds (distance) C4'-P energy: -22.829
bonds (distance) P-C4' energy: -28.931
flat angles C4'-P-C4' energy: -29.774
flat angles P-C4'-P energy: -14.840
tors. eta vs tors. theta energy: -50.678
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: 215
Temperature: 1.200000
Total energy: -477.176926 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -477.176926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -477.918538 (E_RNA)
where:
Base-Base interactions energy: -350.486
where: short stacking energy: -132.901
Base-Backbone interact. energy: -0.720
local terms energy: -126.712635
where:
bonds (distance) C4'-P energy: -21.179
bonds (distance) P-C4' energy: -21.467
flat angles C4'-P-C4' energy: -30.033
flat angles P-C4'-P energy: -17.244
tors. eta vs tors. theta energy: -36.789
Dist. restrs. and SS energy: 0.742 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 215
Temperature: 1.250000
Total energy: -482.589276 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -482.589276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -482.982524 (E_RNA)
where:
Base-Base interactions energy: -347.864
where: short stacking energy: -143.730
Base-Backbone interact. energy: -0.107
local terms energy: -135.011211
where:
bonds (distance) C4'-P energy: -23.986
bonds (distance) P-C4' energy: -24.345
flat angles C4'-P-C4' energy: -24.007
flat angles P-C4'-P energy: -21.084
tors. eta vs tors. theta energy: -41.589
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: 2
=====================================
Write number: 215
Temperature: 1.300000
Total energy: -492.375875 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -492.375875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -492.615496 (E_RNA)
where:
Base-Base interactions energy: -362.719
where: short stacking energy: -141.326
Base-Backbone interact. energy: -0.023
local terms energy: -129.873242
where:
bonds (distance) C4'-P energy: -23.309
bonds (distance) P-C4' energy: -19.073
flat angles C4'-P-C4' energy: -23.192
flat angles P-C4'-P energy: -19.071
tors. eta vs tors. theta energy: -45.227
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: 10, replica: 3
=====================================
Write number: 215
Temperature: 1.350000
Total energy: -435.231790 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -435.231790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -437.732112 (E_RNA)
where:
Base-Base interactions energy: -331.722
where: short stacking energy: -124.807
Base-Backbone interact. energy: 2.139
local terms energy: -108.751275
where:
bonds (distance) C4'-P energy: -18.343
bonds (distance) P-C4' energy: -17.714
flat angles C4'-P-C4' energy: -26.052
flat angles P-C4'-P energy: -11.124
tors. eta vs tors. theta energy: -35.518
Dist. restrs. and SS energy: 2.500 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.602 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 216
Temperature: 0.900000
Total energy: -556.303235 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.303235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.603975 (E_RNA)
where:
Base-Base interactions energy: -399.888
where: short stacking energy: -160.840
Base-Backbone interact. energy: -0.002
local terms energy: -156.713580
where:
bonds (distance) C4'-P energy: -23.222
bonds (distance) P-C4' energy: -25.531
flat angles C4'-P-C4' energy: -33.435
flat angles P-C4'-P energy: -25.644
tors. eta vs tors. theta energy: -48.881
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: 10
=====================================
Write number: 216
Temperature: 0.950000
Total energy: -549.940588 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.940588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.122084 (E_RNA)
where:
Base-Base interactions energy: -390.147
where: short stacking energy: -155.596
Base-Backbone interact. energy: -0.018
local terms energy: -159.956425
where:
bonds (distance) C4'-P energy: -24.342
bonds (distance) P-C4' energy: -30.987
flat angles C4'-P-C4' energy: -32.524
flat angles P-C4'-P energy: -21.479
tors. eta vs tors. theta energy: -50.624
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: 216
Temperature: 1.000000
Total energy: -540.222880 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.222880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.285881 (E_RNA)
where:
Base-Base interactions energy: -386.703
where: short stacking energy: -153.551
Base-Backbone interact. energy: -0.157
local terms energy: -153.425740
where:
bonds (distance) C4'-P energy: -23.142
bonds (distance) P-C4' energy: -29.399
flat angles C4'-P-C4' energy: -32.140
flat angles P-C4'-P energy: -22.575
tors. eta vs tors. theta energy: -46.170
Dist. restrs. and SS energy: 0.063 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 216
Temperature: 1.050000
Total energy: -537.874872 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.874872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.975402 (E_RNA)
where:
Base-Base interactions energy: -384.595
where: short stacking energy: -150.237
Base-Backbone interact. energy: -0.002
local terms energy: -153.377878
where:
bonds (distance) C4'-P energy: -19.403
bonds (distance) P-C4' energy: -29.247
flat angles C4'-P-C4' energy: -32.555
flat angles P-C4'-P energy: -24.532
tors. eta vs tors. theta energy: -47.641
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: 5, replica: 1
=====================================
Write number: 216
Temperature: 1.100000
Total energy: -539.944962 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.944962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.204420 (E_RNA)
where:
Base-Base interactions energy: -384.230
where: short stacking energy: -146.225
Base-Backbone interact. energy: -0.001
local terms energy: -155.973550
where:
bonds (distance) C4'-P energy: -27.187
bonds (distance) P-C4' energy: -27.098
flat angles C4'-P-C4' energy: -32.351
flat angles P-C4'-P energy: -23.639
tors. eta vs tors. theta energy: -45.698
Dist. restrs. and SS energy: 0.259 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 216
Temperature: 1.150000
Total energy: -528.571448 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.571448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.987143 (E_RNA)
where:
Base-Base interactions energy: -377.638
where: short stacking energy: -147.338
Base-Backbone interact. energy: -0.457
local terms energy: -150.892043
where:
bonds (distance) C4'-P energy: -22.381
bonds (distance) P-C4' energy: -31.260
flat angles C4'-P-C4' energy: -30.863
flat angles P-C4'-P energy: -21.862
tors. eta vs tors. theta energy: -44.526
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: 7, replica: 5
=====================================
Write number: 216
Temperature: 1.200000
Total energy: -484.621585 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -484.621585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -485.386431 (E_RNA)
where:
Base-Base interactions energy: -345.181
where: short stacking energy: -132.367
Base-Backbone interact. energy: -0.023
local terms energy: -140.182546
where:
bonds (distance) C4'-P energy: -29.210
bonds (distance) P-C4' energy: -28.127
flat angles C4'-P-C4' energy: -29.175
flat angles P-C4'-P energy: -16.169
tors. eta vs tors. theta energy: -37.501
Dist. restrs. and SS energy: 0.765 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 216
Temperature: 1.250000
Total energy: -463.116231 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -463.116231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -463.543562 (E_RNA)
where:
Base-Base interactions energy: -350.949
where: short stacking energy: -125.712
Base-Backbone interact. energy: 3.870
local terms energy: -116.463821
where:
bonds (distance) C4'-P energy: -28.980
bonds (distance) P-C4' energy: -21.926
flat angles C4'-P-C4' energy: -21.608
flat angles P-C4'-P energy: -13.449
tors. eta vs tors. theta energy: -30.501
Dist. restrs. and SS energy: 0.427 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 216
Temperature: 1.300000
Total energy: -503.520402 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.520402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.994696 (E_RNA)
where:
Base-Base interactions energy: -357.766
where: short stacking energy: -140.906
Base-Backbone interact. energy: -0.202
local terms energy: -146.507960
where:
bonds (distance) C4'-P energy: -27.188
bonds (distance) P-C4' energy: -28.876
flat angles C4'-P-C4' energy: -25.197
flat angles P-C4'-P energy: -19.893
tors. eta vs tors. theta energy: -45.355
Dist. restrs. and SS energy: 0.474 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.481 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 216
Temperature: 1.350000
Total energy: -421.462067 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -421.462067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -424.772928 (E_RNA)
where:
Base-Base interactions energy: -304.225
where: short stacking energy: -115.311
Base-Backbone interact. energy: -0.289
local terms energy: -121.496678
where:
bonds (distance) C4'-P energy: -26.826
bonds (distance) P-C4' energy: -23.236
flat angles C4'-P-C4' energy: -21.796
flat angles P-C4'-P energy: -22.525
tors. eta vs tors. theta energy: -27.114
Dist. restrs. and SS energy: 3.311 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.237 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 217
Temperature: 0.900000
Total energy: -548.988209 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.988209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.197110 (E_RNA)
where:
Base-Base interactions energy: -389.422
where: short stacking energy: -158.668
Base-Backbone interact. energy: -0.008
local terms energy: -159.767854
where:
bonds (distance) C4'-P energy: -25.329
bonds (distance) P-C4' energy: -26.336
flat angles C4'-P-C4' energy: -35.258
flat angles P-C4'-P energy: -25.053
tors. eta vs tors. theta energy: -47.792
Dist. restrs. and SS energy: 0.209 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 217
Temperature: 0.950000
Total energy: -560.324370 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.324370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.567692 (E_RNA)
where:
Base-Base interactions energy: -405.607
where: short stacking energy: -166.796
Base-Backbone interact. energy: -0.044
local terms energy: -154.917560
where:
bonds (distance) C4'-P energy: -24.447
bonds (distance) P-C4' energy: -30.911
flat angles C4'-P-C4' energy: -31.719
flat angles P-C4'-P energy: -21.347
tors. eta vs tors. theta energy: -46.494
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: 217
Temperature: 1.000000
Total energy: -556.365561 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.365561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.545465 (E_RNA)
where:
Base-Base interactions energy: -398.364
where: short stacking energy: -154.938
Base-Backbone interact. energy: -0.005
local terms energy: -158.299711
where:
bonds (distance) C4'-P energy: -28.694
bonds (distance) P-C4' energy: -31.315
flat angles C4'-P-C4' energy: -29.519
flat angles P-C4'-P energy: -21.105
tors. eta vs tors. theta energy: -47.667
Dist. restrs. and SS energy: 0.180 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.123 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 217
Temperature: 1.050000
Total energy: -542.793193 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.793193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.131982 (E_RNA)
where:
Base-Base interactions energy: -389.898
where: short stacking energy: -151.582
Base-Backbone interact. energy: -0.591
local terms energy: -152.642612
where:
bonds (distance) C4'-P energy: -23.672
bonds (distance) P-C4' energy: -23.936
flat angles C4'-P-C4' energy: -32.372
flat angles P-C4'-P energy: -23.056
tors. eta vs tors. theta energy: -49.606
Dist. restrs. and SS energy: 0.339 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 217
Temperature: 1.100000
Total energy: -537.275087 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.275087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.629487 (E_RNA)
where:
Base-Base interactions energy: -379.158
where: short stacking energy: -149.270
Base-Backbone interact. energy: -0.180
local terms energy: -158.291614
where:
bonds (distance) C4'-P energy: -24.935
bonds (distance) P-C4' energy: -29.009
flat angles C4'-P-C4' energy: -32.339
flat angles P-C4'-P energy: -23.724
tors. eta vs tors. theta energy: -48.284
Dist. restrs. and SS energy: 0.354 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 217
Temperature: 1.150000
Total energy: -528.599665 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.599665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.724924 (E_RNA)
where:
Base-Base interactions energy: -390.111
where: short stacking energy: -149.258
Base-Backbone interact. energy: -0.292
local terms energy: -138.446770
where:
bonds (distance) C4'-P energy: -18.786
bonds (distance) P-C4' energy: -25.745
flat angles C4'-P-C4' energy: -27.412
flat angles P-C4'-P energy: -19.861
tors. eta vs tors. theta energy: -46.642
Dist. restrs. and SS energy: 0.125 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.125 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 217
Temperature: 1.200000
Total energy: -473.226430 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -473.226430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -473.962886 (E_RNA)
where:
Base-Base interactions energy: -342.307
where: short stacking energy: -130.084
Base-Backbone interact. energy: -0.294
local terms energy: -131.684132
where:
bonds (distance) C4'-P energy: -22.920
bonds (distance) P-C4' energy: -22.980
flat angles C4'-P-C4' energy: -27.196
flat angles P-C4'-P energy: -18.697
tors. eta vs tors. theta energy: -39.892
Dist. restrs. and SS energy: 0.736 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.323 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 217
Temperature: 1.250000
Total energy: -485.034274 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -485.034274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -485.928245 (E_RNA)
where:
Base-Base interactions energy: -357.566
where: short stacking energy: -128.571
Base-Backbone interact. energy: 0.228
local terms energy: -128.590423
where:
bonds (distance) C4'-P energy: -19.899
bonds (distance) P-C4' energy: -20.111
flat angles C4'-P-C4' energy: -29.866
flat angles P-C4'-P energy: -20.482
tors. eta vs tors. theta energy: -38.233
Dist. restrs. and SS energy: 0.894 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 217
Temperature: 1.300000
Total energy: -504.155675 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.155675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.371833 (E_RNA)
where:
Base-Base interactions energy: -362.572
where: short stacking energy: -137.495
Base-Backbone interact. energy: -0.004
local terms energy: -141.796057
where:
bonds (distance) C4'-P energy: -24.984
bonds (distance) P-C4' energy: -23.680
flat angles C4'-P-C4' energy: -31.109
flat angles P-C4'-P energy: -18.104
tors. eta vs tors. theta energy: -43.919
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: 3
=====================================
Write number: 217
Temperature: 1.350000
Total energy: -419.681700 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -419.681700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -421.345892 (E_RNA)
where:
Base-Base interactions energy: -311.626
where: short stacking energy: -115.256
Base-Backbone interact. energy: -0.716
local terms energy: -112.136938
where:
bonds (distance) C4'-P energy: -21.467
bonds (distance) P-C4' energy: -23.384
flat angles C4'-P-C4' energy: -27.510
flat angles P-C4'-P energy: -8.723
tors. eta vs tors. theta energy: -31.053
Dist. restrs. and SS energy: 1.664 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.134 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 218
Temperature: 0.900000
Total energy: -564.609066 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -564.609066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -564.979645 (E_RNA)
where:
Base-Base interactions energy: -397.240
where: short stacking energy: -162.367
Base-Backbone interact. energy: -0.593
local terms energy: -168.340778
where:
bonds (distance) C4'-P energy: -28.475
bonds (distance) P-C4' energy: -31.994
flat angles C4'-P-C4' energy: -32.515
flat angles P-C4'-P energy: -25.739
tors. eta vs tors. theta energy: -49.618
Dist. restrs. and SS energy: 0.371 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.194 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 218
Temperature: 0.950000
Total energy: -547.016513 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.016513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.089460 (E_RNA)
where:
Base-Base interactions energy: -391.391
where: short stacking energy: -157.639
Base-Backbone interact. energy: 0.475
local terms energy: -156.172785
where:
bonds (distance) C4'-P energy: -25.129
bonds (distance) P-C4' energy: -27.217
flat angles C4'-P-C4' energy: -33.090
flat angles P-C4'-P energy: -22.281
tors. eta vs tors. theta energy: -48.456
Dist. restrs. and SS energy: 0.073 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 218
Temperature: 1.000000
Total energy: -546.493879 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.493879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.635621 (E_RNA)
where:
Base-Base interactions energy: -388.864
where: short stacking energy: -151.983
Base-Backbone interact. energy: -0.001
local terms energy: -157.770701
where:
bonds (distance) C4'-P energy: -27.256
bonds (distance) P-C4' energy: -28.815
flat angles C4'-P-C4' energy: -29.986
flat angles P-C4'-P energy: -24.175
tors. eta vs tors. theta energy: -47.539
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: 1
=====================================
Write number: 218
Temperature: 1.050000
Total energy: -550.574702 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.574702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.884379 (E_RNA)
where:
Base-Base interactions energy: -389.269
where: short stacking energy: -154.824
Base-Backbone interact. energy: -0.001
local terms energy: -163.213075
where:
bonds (distance) C4'-P energy: -28.035
bonds (distance) P-C4' energy: -29.846
flat angles C4'-P-C4' energy: -34.652
flat angles P-C4'-P energy: -24.218
tors. eta vs tors. theta energy: -46.462
Dist. restrs. and SS energy: 0.310 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.599 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 218
Temperature: 1.100000
Total energy: -540.355648 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.355648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.645919 (E_RNA)
where:
Base-Base interactions energy: -380.837
where: short stacking energy: -152.130
Base-Backbone interact. energy: -0.000
local terms energy: -159.808557
where:
bonds (distance) C4'-P energy: -24.849
bonds (distance) P-C4' energy: -27.581
flat angles C4'-P-C4' energy: -32.803
flat angles P-C4'-P energy: -23.467
tors. eta vs tors. theta energy: -51.110
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: 8
=====================================
Write number: 218
Temperature: 1.150000
Total energy: -530.237104 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.237104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.503582 (E_RNA)
where:
Base-Base interactions energy: -386.292
where: short stacking energy: -151.305
Base-Backbone interact. energy: -0.104
local terms energy: -144.107069
where:
bonds (distance) C4'-P energy: -23.922
bonds (distance) P-C4' energy: -19.662
flat angles C4'-P-C4' energy: -30.669
flat angles P-C4'-P energy: -21.821
tors. eta vs tors. theta energy: -48.033
Dist. restrs. and SS energy: 0.266 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 218
Temperature: 1.200000
Total energy: -455.653008 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -455.653008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -456.138894 (E_RNA)
where:
Base-Base interactions energy: -332.743
where: short stacking energy: -122.593
Base-Backbone interact. energy: 3.607
local terms energy: -127.003011
where:
bonds (distance) C4'-P energy: -24.516
bonds (distance) P-C4' energy: -24.564
flat angles C4'-P-C4' energy: -23.981
flat angles P-C4'-P energy: -20.147
tors. eta vs tors. theta energy: -33.794
Dist. restrs. and SS energy: 0.486 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 218
Temperature: 1.250000
Total energy: -470.304193 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -470.304193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -471.452570 (E_RNA)
where:
Base-Base interactions energy: -343.388
where: short stacking energy: -131.103
Base-Backbone interact. energy: -0.060
local terms energy: -128.005408
where:
bonds (distance) C4'-P energy: -21.149
bonds (distance) P-C4' energy: -29.472
flat angles C4'-P-C4' energy: -29.026
flat angles P-C4'-P energy: -10.802
tors. eta vs tors. theta energy: -37.555
Dist. restrs. and SS energy: 1.148 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 218
Temperature: 1.300000
Total energy: -486.180137 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -486.180137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -486.887309 (E_RNA)
where:
Base-Base interactions energy: -368.579
where: short stacking energy: -139.525
Base-Backbone interact. energy: -0.058
local terms energy: -118.251014
where:
bonds (distance) C4'-P energy: -19.868
bonds (distance) P-C4' energy: -11.271
flat angles C4'-P-C4' energy: -30.684
flat angles P-C4'-P energy: -12.750
tors. eta vs tors. theta energy: -43.677
Dist. restrs. and SS energy: 0.707 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 218
Temperature: 1.350000
Total energy: -431.308206 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -431.308206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -434.627511 (E_RNA)
where:
Base-Base interactions energy: -314.619
where: short stacking energy: -117.137
Base-Backbone interact. energy: -1.143
local terms energy: -118.865212
where:
bonds (distance) C4'-P energy: -25.745
bonds (distance) P-C4' energy: -16.754
flat angles C4'-P-C4' energy: -26.748
flat angles P-C4'-P energy: -18.686
tors. eta vs tors. theta energy: -30.932
Dist. restrs. and SS energy: 3.319 (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: 10
=====================================
Write number: 219
Temperature: 0.900000
Total energy: -554.678682 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.678682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.900299 (E_RNA)
where:
Base-Base interactions energy: -404.793
where: short stacking energy: -154.852
Base-Backbone interact. energy: -0.001
local terms energy: -150.931848
where:
bonds (distance) C4'-P energy: -19.699
bonds (distance) P-C4' energy: -25.889
flat angles C4'-P-C4' energy: -32.327
flat angles P-C4'-P energy: -27.206
tors. eta vs tors. theta energy: -45.810
Dist. restrs. and SS energy: 0.222 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.826 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 219
Temperature: 0.950000
Total energy: -544.055937 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.055937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.513135 (E_RNA)
where:
Base-Base interactions energy: -385.842
where: short stacking energy: -147.883
Base-Backbone interact. energy: -0.158
local terms energy: -158.513201
where:
bonds (distance) C4'-P energy: -28.014
bonds (distance) P-C4' energy: -29.295
flat angles C4'-P-C4' energy: -30.515
flat angles P-C4'-P energy: -20.388
tors. eta vs tors. theta energy: -50.301
Dist. restrs. and SS energy: 0.457 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 219
Temperature: 1.000000
Total energy: -545.951895 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.951895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.219740 (E_RNA)
where:
Base-Base interactions energy: -390.985
where: short stacking energy: -152.210
Base-Backbone interact. energy: -0.001
local terms energy: -155.233042
where:
bonds (distance) C4'-P energy: -25.216
bonds (distance) P-C4' energy: -29.064
flat angles C4'-P-C4' energy: -29.664
flat angles P-C4'-P energy: -23.536
tors. eta vs tors. theta energy: -47.753
Dist. restrs. and SS energy: 0.268 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 219
Temperature: 1.050000
Total energy: -551.733397 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.733397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.094675 (E_RNA)
where:
Base-Base interactions energy: -390.443
where: short stacking energy: -158.244
Base-Backbone interact. energy: 0.870
local terms energy: -162.522247
where:
bonds (distance) C4'-P energy: -29.327
bonds (distance) P-C4' energy: -31.256
flat angles C4'-P-C4' energy: -33.646
flat angles P-C4'-P energy: -20.169
tors. eta vs tors. theta energy: -48.125
Dist. restrs. and SS energy: 0.361 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 219
Temperature: 1.100000
Total energy: -541.774725 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.774725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.810231 (E_RNA)
where:
Base-Base interactions energy: -383.482
where: short stacking energy: -146.774
Base-Backbone interact. energy: -0.000
local terms energy: -158.327686
where:
bonds (distance) C4'-P energy: -23.041
bonds (distance) P-C4' energy: -30.101
flat angles C4'-P-C4' energy: -33.979
flat angles P-C4'-P energy: -25.980
tors. eta vs tors. theta energy: -45.227
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: 8
=====================================
Write number: 219
Temperature: 1.150000
Total energy: -532.435152 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.435152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.958506 (E_RNA)
where:
Base-Base interactions energy: -385.332
where: short stacking energy: -152.699
Base-Backbone interact. energy: -0.007
local terms energy: -147.619620
where:
bonds (distance) C4'-P energy: -19.520
bonds (distance) P-C4' energy: -24.709
flat angles C4'-P-C4' energy: -33.439
flat angles P-C4'-P energy: -22.143
tors. eta vs tors. theta energy: -47.809
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: 7
=====================================
Write number: 219
Temperature: 1.200000
Total energy: -481.993259 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -481.993259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -482.710371 (E_RNA)
where:
Base-Base interactions energy: -345.649
where: short stacking energy: -122.876
Base-Backbone interact. energy: 2.104
local terms energy: -139.164999
where:
bonds (distance) C4'-P energy: -30.448
bonds (distance) P-C4' energy: -24.624
flat angles C4'-P-C4' energy: -32.161
flat angles P-C4'-P energy: -17.113
tors. eta vs tors. theta energy: -34.819
Dist. restrs. and SS energy: 0.717 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 219
Temperature: 1.250000
Total energy: -497.901080 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -497.901080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -498.300477 (E_RNA)
where:
Base-Base interactions energy: -368.785
where: short stacking energy: -141.293
Base-Backbone interact. energy: -0.016
local terms energy: -129.499545
where:
bonds (distance) C4'-P energy: -21.817
bonds (distance) P-C4' energy: -20.482
flat angles C4'-P-C4' energy: -24.551
flat angles P-C4'-P energy: -18.451
tors. eta vs tors. theta energy: -44.199
Dist. restrs. and SS energy: 0.399 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 219
Temperature: 1.300000
Total energy: -456.763137 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -456.763137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -457.469071 (E_RNA)
where:
Base-Base interactions energy: -341.064
where: short stacking energy: -128.347
Base-Backbone interact. energy: 3.816
local terms energy: -120.220761
where:
bonds (distance) C4'-P energy: -31.087
bonds (distance) P-C4' energy: -14.446
flat angles C4'-P-C4' energy: -21.410
flat angles P-C4'-P energy: -18.966
tors. eta vs tors. theta energy: -34.311
Dist. restrs. and SS energy: 0.706 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 219
Temperature: 1.350000
Total energy: -438.709748 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -438.709748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -440.980360 (E_RNA)
where:
Base-Base interactions energy: -326.681
where: short stacking energy: -120.390
Base-Backbone interact. energy: 1.541
local terms energy: -117.646863
where:
bonds (distance) C4'-P energy: -22.576
bonds (distance) P-C4' energy: -24.049
flat angles C4'-P-C4' energy: -20.702
flat angles P-C4'-P energy: -16.463
tors. eta vs tors. theta energy: -33.857
Dist. restrs. and SS energy: 2.271 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.806 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 220
Temperature: 0.900000
Total energy: -558.144683 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.144683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.284074 (E_RNA)
where:
Base-Base interactions energy: -401.560
where: short stacking energy: -158.495
Base-Backbone interact. energy: -0.001
local terms energy: -156.723126
where:
bonds (distance) C4'-P energy: -24.218
bonds (distance) P-C4' energy: -31.130
flat angles C4'-P-C4' energy: -26.567
flat angles P-C4'-P energy: -25.133
tors. eta vs tors. theta energy: -49.675
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: 10
=====================================
Write number: 220
Temperature: 0.950000
Total energy: -553.262139 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.262139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.431099 (E_RNA)
where:
Base-Base interactions energy: -384.973
where: short stacking energy: -151.263
Base-Backbone interact. energy: -0.008
local terms energy: -169.073310
where:
bonds (distance) C4'-P energy: -28.557
bonds (distance) P-C4' energy: -33.895
flat angles C4'-P-C4' energy: -32.655
flat angles P-C4'-P energy: -26.869
tors. eta vs tors. theta energy: -47.097
Dist. restrs. and SS energy: 0.169 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.624 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 220
Temperature: 1.000000
Total energy: -545.648785 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.648785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.722198 (E_RNA)
where:
Base-Base interactions energy: -389.196
where: short stacking energy: -150.323
Base-Backbone interact. energy: 0.291
local terms energy: -156.816676
where:
bonds (distance) C4'-P energy: -25.783
bonds (distance) P-C4' energy: -26.930
flat angles C4'-P-C4' energy: -30.477
flat angles P-C4'-P energy: -27.056
tors. eta vs tors. theta energy: -46.570
Dist. restrs. and SS energy: 0.073 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 220
Temperature: 1.050000
Total energy: -539.263590 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.263590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.452217 (E_RNA)
where:
Base-Base interactions energy: -379.542
where: short stacking energy: -150.976
Base-Backbone interact. energy: -0.034
local terms energy: -159.875756
where:
bonds (distance) C4'-P energy: -25.534
bonds (distance) P-C4' energy: -28.418
flat angles C4'-P-C4' energy: -31.313
flat angles P-C4'-P energy: -26.626
tors. eta vs tors. theta energy: -47.984
Dist. restrs. and SS energy: 0.189 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 220
Temperature: 1.100000
Total energy: -531.111397 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.111397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.704960 (E_RNA)
where:
Base-Base interactions energy: -379.012
where: short stacking energy: -149.944
Base-Backbone interact. energy: -0.001
local terms energy: -152.692010
where:
bonds (distance) C4'-P energy: -21.112
bonds (distance) P-C4' energy: -33.368
flat angles C4'-P-C4' energy: -29.099
flat angles P-C4'-P energy: -20.694
tors. eta vs tors. theta energy: -48.419
Dist. restrs. and SS energy: 0.594 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 220
Temperature: 1.150000
Total energy: -527.430379 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.430379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.899966 (E_RNA)
where:
Base-Base interactions energy: -369.961
where: short stacking energy: -142.923
Base-Backbone interact. energy: -0.168
local terms energy: -157.771291
where:
bonds (distance) C4'-P energy: -25.879
bonds (distance) P-C4' energy: -32.665
flat angles C4'-P-C4' energy: -30.372
flat angles P-C4'-P energy: -23.478
tors. eta vs tors. theta energy: -45.378
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: 2
=====================================
Write number: 220
Temperature: 1.200000
Total energy: -520.740029 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.740029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.514001 (E_RNA)
where:
Base-Base interactions energy: -381.024
where: short stacking energy: -154.766
Base-Backbone interact. energy: -0.002
local terms energy: -140.487572
where:
bonds (distance) C4'-P energy: -19.368
bonds (distance) P-C4' energy: -22.347
flat angles C4'-P-C4' energy: -27.790
flat angles P-C4'-P energy: -23.235
tors. eta vs tors. theta energy: -47.747
Dist. restrs. and SS energy: 0.774 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 220
Temperature: 1.250000
Total energy: -465.568318 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -465.568318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -467.717627 (E_RNA)
where:
Base-Base interactions energy: -340.628
where: short stacking energy: -132.707
Base-Backbone interact. energy: 0.752
local terms energy: -127.842502
where:
bonds (distance) C4'-P energy: -25.373
bonds (distance) P-C4' energy: -19.837
flat angles C4'-P-C4' energy: -26.091
flat angles P-C4'-P energy: -23.252
tors. eta vs tors. theta energy: -33.290
Dist. restrs. and SS energy: 2.149 (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: 3
=====================================
Write number: 220
Temperature: 1.300000
Total energy: -455.845574 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -455.845574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -457.653795 (E_RNA)
where:
Base-Base interactions energy: -326.673
where: short stacking energy: -127.992
Base-Backbone interact. energy: -0.864
local terms energy: -130.116606
where:
bonds (distance) C4'-P energy: -22.152
bonds (distance) P-C4' energy: -27.396
flat angles C4'-P-C4' energy: -27.294
flat angles P-C4'-P energy: -17.657
tors. eta vs tors. theta energy: -35.617
Dist. restrs. and SS energy: 1.808 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 220
Temperature: 1.350000
Total energy: -431.373763 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -431.373763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -433.172143 (E_RNA)
where:
Base-Base interactions energy: -325.449
where: short stacking energy: -119.527
Base-Backbone interact. energy: -0.372
local terms energy: -107.351520
where:
bonds (distance) C4'-P energy: -15.097
bonds (distance) P-C4' energy: -14.710
flat angles C4'-P-C4' energy: -30.277
flat angles P-C4'-P energy: -13.392
tors. eta vs tors. theta energy: -33.875
Dist. restrs. and SS energy: 1.798 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 221
Temperature: 0.900000
Total energy: -566.029398 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -566.029398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -566.168839 (E_RNA)
where:
Base-Base interactions energy: -396.823
where: short stacking energy: -161.646
Base-Backbone interact. energy: -0.004
local terms energy: -169.342255
where:
bonds (distance) C4'-P energy: -30.880
bonds (distance) P-C4' energy: -33.503
flat angles C4'-P-C4' energy: -30.796
flat angles P-C4'-P energy: -23.607
tors. eta vs tors. theta energy: -50.557
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: 221
Temperature: 0.950000
Total energy: -558.013175 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.013175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.291054 (E_RNA)
where:
Base-Base interactions energy: -401.979
where: short stacking energy: -160.103
Base-Backbone interact. energy: -0.285
local terms energy: -156.026751
where:
bonds (distance) C4'-P energy: -24.302
bonds (distance) P-C4' energy: -32.294
flat angles C4'-P-C4' energy: -31.365
flat angles P-C4'-P energy: -20.557
tors. eta vs tors. theta energy: -47.509
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: 10
=====================================
Write number: 221
Temperature: 1.000000
Total energy: -546.430879 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.430879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.716589 (E_RNA)
where:
Base-Base interactions energy: -391.190
where: short stacking energy: -145.828
Base-Backbone interact. energy: -0.002
local terms energy: -155.523713
where:
bonds (distance) C4'-P energy: -24.253
bonds (distance) P-C4' energy: -30.025
flat angles C4'-P-C4' energy: -29.720
flat angles P-C4'-P energy: -23.414
tors. eta vs tors. theta energy: -48.113
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: 4
=====================================
Write number: 221
Temperature: 1.050000
Total energy: -536.000979 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.000979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.239888 (E_RNA)
where:
Base-Base interactions energy: -385.286
where: short stacking energy: -152.348
Base-Backbone interact. energy: -0.021
local terms energy: -150.933488
where:
bonds (distance) C4'-P energy: -23.081
bonds (distance) P-C4' energy: -26.299
flat angles C4'-P-C4' energy: -30.989
flat angles P-C4'-P energy: -23.764
tors. eta vs tors. theta energy: -46.801
Dist. restrs. and SS energy: 0.239 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 221
Temperature: 1.100000
Total energy: -534.991829 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.991829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.497533 (E_RNA)
where:
Base-Base interactions energy: -386.701
where: short stacking energy: -156.129
Base-Backbone interact. energy: -0.006
local terms energy: -152.157549
where:
bonds (distance) C4'-P energy: -23.595
bonds (distance) P-C4' energy: -20.562
flat angles C4'-P-C4' energy: -32.336
flat angles P-C4'-P energy: -25.336
tors. eta vs tors. theta energy: -50.329
Dist. restrs. and SS energy: 0.506 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.367 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 221
Temperature: 1.150000
Total energy: -534.071807 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.071807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.369062 (E_RNA)
where:
Base-Base interactions energy: -383.016
where: short stacking energy: -147.484
Base-Backbone interact. energy: -0.394
local terms energy: -150.958329
where:
bonds (distance) C4'-P energy: -26.740
bonds (distance) P-C4' energy: -25.040
flat angles C4'-P-C4' energy: -28.810
flat angles P-C4'-P energy: -23.542
tors. eta vs tors. theta energy: -46.826
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: 2
=====================================
Write number: 221
Temperature: 1.200000
Total energy: -501.861086 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.861086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.284949 (E_RNA)
where:
Base-Base interactions energy: -362.004
where: short stacking energy: -138.001
Base-Backbone interact. energy: -0.010
local terms energy: -140.270504
where:
bonds (distance) C4'-P energy: -24.990
bonds (distance) P-C4' energy: -23.044
flat angles C4'-P-C4' energy: -32.532
flat angles P-C4'-P energy: -18.527
tors. eta vs tors. theta energy: -41.178
Dist. restrs. and SS energy: 0.424 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 221
Temperature: 1.250000
Total energy: -460.422777 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -460.422777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -460.950088 (E_RNA)
where:
Base-Base interactions energy: -335.593
where: short stacking energy: -122.045
Base-Backbone interact. energy: 3.460
local terms energy: -128.818026
where:
bonds (distance) C4'-P energy: -26.231
bonds (distance) P-C4' energy: -22.381
flat angles C4'-P-C4' energy: -27.232
flat angles P-C4'-P energy: -20.494
tors. eta vs tors. theta energy: -32.481
Dist. restrs. and SS energy: 0.527 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 221
Temperature: 1.300000
Total energy: -454.253766 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -454.253766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -456.863798 (E_RNA)
where:
Base-Base interactions energy: -329.895
where: short stacking energy: -124.078
Base-Backbone interact. energy: -0.388
local terms energy: -126.580510
where:
bonds (distance) C4'-P energy: -23.571
bonds (distance) P-C4' energy: -27.384
flat angles C4'-P-C4' energy: -28.020
flat angles P-C4'-P energy: -17.078
tors. eta vs tors. theta energy: -30.528
Dist. restrs. and SS energy: 2.610 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 221
Temperature: 1.350000
Total energy: -429.003197 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -429.003197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -433.318155 (E_RNA)
where:
Base-Base interactions energy: -312.732
where: short stacking energy: -123.179
Base-Backbone interact. energy: 0.123
local terms energy: -120.708588
where:
bonds (distance) C4'-P energy: -21.607
bonds (distance) P-C4' energy: -25.909
flat angles C4'-P-C4' energy: -25.053
flat angles P-C4'-P energy: -16.027
tors. eta vs tors. theta energy: -32.112
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: 9
=====================================
Write number: 222
Temperature: 0.900000
Total energy: -553.177156 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.177156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.801366 (E_RNA)
where:
Base-Base interactions energy: -393.717
where: short stacking energy: -149.773
Base-Backbone interact. energy: -0.000
local terms energy: -161.638077
where:
bonds (distance) C4'-P energy: -28.414
bonds (distance) P-C4' energy: -30.220
flat angles C4'-P-C4' energy: -30.386
flat angles P-C4'-P energy: -25.658
tors. eta vs tors. theta energy: -46.960
Dist. restrs. and SS energy: 0.624 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.554 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 222
Temperature: 0.950000
Total energy: -558.760691 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.760691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.138040 (E_RNA)
where:
Base-Base interactions energy: -393.168
where: short stacking energy: -152.406
Base-Backbone interact. energy: -0.005
local terms energy: -165.965545
where:
bonds (distance) C4'-P energy: -27.789
bonds (distance) P-C4' energy: -31.587
flat angles C4'-P-C4' energy: -32.867
flat angles P-C4'-P energy: -24.878
tors. eta vs tors. theta energy: -48.845
Dist. restrs. and SS energy: 0.377 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 222
Temperature: 1.000000
Total energy: -537.926553 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.926553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.098818 (E_RNA)
where:
Base-Base interactions energy: -384.345
where: short stacking energy: -152.838
Base-Backbone interact. energy: -0.006
local terms energy: -155.135060
where:
bonds (distance) C4'-P energy: -29.451
bonds (distance) P-C4' energy: -28.073
flat angles C4'-P-C4' energy: -30.717
flat angles P-C4'-P energy: -23.310
tors. eta vs tors. theta energy: -43.584
Dist. restrs. and SS energy: 0.172 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.387 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 222
Temperature: 1.050000
Total energy: -542.399228 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.399228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.636664 (E_RNA)
where:
Base-Base interactions energy: -385.678
where: short stacking energy: -151.528
Base-Backbone interact. energy: -0.004
local terms energy: -156.954361
where:
bonds (distance) C4'-P energy: -22.164
bonds (distance) P-C4' energy: -36.164
flat angles C4'-P-C4' energy: -30.043
flat angles P-C4'-P energy: -23.479
tors. eta vs tors. theta energy: -45.105
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: 6
=====================================
Write number: 222
Temperature: 1.100000
Total energy: -528.067671 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.067671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.643600 (E_RNA)
where:
Base-Base interactions energy: -367.765
where: short stacking energy: -150.580
Base-Backbone interact. energy: -0.482
local terms energy: -161.252755
where:
bonds (distance) C4'-P energy: -26.304
bonds (distance) P-C4' energy: -32.866
flat angles C4'-P-C4' energy: -32.871
flat angles P-C4'-P energy: -22.858
tors. eta vs tors. theta energy: -46.354
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: 6, replica: 8
=====================================
Write number: 222
Temperature: 1.150000
Total energy: -529.617667 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.617667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.712014 (E_RNA)
where:
Base-Base interactions energy: -385.556
where: short stacking energy: -152.193
Base-Backbone interact. energy: -0.004
local terms energy: -148.345322
where:
bonds (distance) C4'-P energy: -28.853
bonds (distance) P-C4' energy: -24.586
flat angles C4'-P-C4' energy: -26.187
flat angles P-C4'-P energy: -20.245
tors. eta vs tors. theta energy: -48.474
Dist. restrs. and SS energy: 0.094 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 4.194 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 222
Temperature: 1.200000
Total energy: -482.041061 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -482.041061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -482.342255 (E_RNA)
where:
Base-Base interactions energy: -353.387
where: short stacking energy: -133.833
Base-Backbone interact. energy: -0.678
local terms energy: -128.277232
where:
bonds (distance) C4'-P energy: -23.879
bonds (distance) P-C4' energy: -23.362
flat angles C4'-P-C4' energy: -30.349
flat angles P-C4'-P energy: -16.926
tors. eta vs tors. theta energy: -33.761
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: 2
=====================================
Write number: 222
Temperature: 1.250000
Total energy: -501.312520 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.312520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.911652 (E_RNA)
where:
Base-Base interactions energy: -365.261
where: short stacking energy: -141.952
Base-Backbone interact. energy: -0.597
local terms energy: -136.053763
where:
bonds (distance) C4'-P energy: -23.634
bonds (distance) P-C4' energy: -19.992
flat angles C4'-P-C4' energy: -24.267
flat angles P-C4'-P energy: -23.060
tors. eta vs tors. theta energy: -45.101
Dist. restrs. and SS energy: 0.599 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 222
Temperature: 1.300000
Total energy: -449.573875 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -449.573875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -454.001228 (E_RNA)
where:
Base-Base interactions energy: -332.673
where: short stacking energy: -122.617
Base-Backbone interact. energy: -0.048
local terms energy: -121.325283
where:
bonds (distance) C4'-P energy: -21.553
bonds (distance) P-C4' energy: -21.581
flat angles C4'-P-C4' energy: -28.849
flat angles P-C4'-P energy: -14.926
tors. eta vs tors. theta energy: -34.415
Dist. restrs. and SS energy: 4.427 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.045 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 222
Temperature: 1.350000
Total energy: -439.189659 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -439.189659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -441.087414 (E_RNA)
where:
Base-Base interactions energy: -318.490
where: short stacking energy: -117.506
Base-Backbone interact. energy: 0.453
local terms energy: -123.203041
where:
bonds (distance) C4'-P energy: -17.936
bonds (distance) P-C4' energy: -24.984
flat angles C4'-P-C4' energy: -27.475
flat angles P-C4'-P energy: -20.668
tors. eta vs tors. theta energy: -32.140
Dist. restrs. and SS energy: 1.898 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.152 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 223
Temperature: 0.900000
Total energy: -558.784216 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.784216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.843764 (E_RNA)
where:
Base-Base interactions energy: -390.982
where: short stacking energy: -156.612
Base-Backbone interact. energy: -0.003
local terms energy: -167.859426
where:
bonds (distance) C4'-P energy: -27.551
bonds (distance) P-C4' energy: -33.924
flat angles C4'-P-C4' energy: -34.745
flat angles P-C4'-P energy: -23.307
tors. eta vs tors. theta energy: -48.332
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: 223
Temperature: 0.950000
Total energy: -557.327889 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.327889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.614730 (E_RNA)
where:
Base-Base interactions energy: -397.003
where: short stacking energy: -159.621
Base-Backbone interact. energy: -0.273
local terms energy: -160.339218
where:
bonds (distance) C4'-P energy: -30.995
bonds (distance) P-C4' energy: -30.345
flat angles C4'-P-C4' energy: -31.228
flat angles P-C4'-P energy: -19.641
tors. eta vs tors. theta energy: -48.130
Dist. restrs. and SS energy: 0.287 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 223
Temperature: 1.000000
Total energy: -543.305061 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.305061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.645423 (E_RNA)
where:
Base-Base interactions energy: -388.116
where: short stacking energy: -148.571
Base-Backbone interact. energy: -0.175
local terms energy: -155.354598
where:
bonds (distance) C4'-P energy: -26.207
bonds (distance) P-C4' energy: -30.688
flat angles C4'-P-C4' energy: -27.788
flat angles P-C4'-P energy: -22.548
tors. eta vs tors. theta energy: -48.123
Dist. restrs. and SS energy: 0.340 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 223
Temperature: 1.050000
Total energy: -539.261016 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.261016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.458777 (E_RNA)
where:
Base-Base interactions energy: -392.526
where: short stacking energy: -154.367
Base-Backbone interact. energy: -0.021
local terms energy: -146.911743
where:
bonds (distance) C4'-P energy: -17.804
bonds (distance) P-C4' energy: -25.374
flat angles C4'-P-C4' energy: -31.298
flat angles P-C4'-P energy: -24.231
tors. eta vs tors. theta energy: -48.205
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: 10
=====================================
Write number: 223
Temperature: 1.100000
Total energy: -532.254824 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.254824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.703008 (E_RNA)
where:
Base-Base interactions energy: -379.101
where: short stacking energy: -146.392
Base-Backbone interact. energy: -0.433
local terms energy: -153.319967
where:
bonds (distance) C4'-P energy: -21.992
bonds (distance) P-C4' energy: -25.278
flat angles C4'-P-C4' energy: -34.906
flat angles P-C4'-P energy: -25.071
tors. eta vs tors. theta energy: -46.073
Dist. restrs. and SS energy: 0.448 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.151 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 223
Temperature: 1.150000
Total energy: -518.078565 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.078565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.867131 (E_RNA)
where:
Base-Base interactions energy: -370.766
where: short stacking energy: -154.879
Base-Backbone interact. energy: -0.168
local terms energy: -147.933089
where:
bonds (distance) C4'-P energy: -22.068
bonds (distance) P-C4' energy: -28.041
flat angles C4'-P-C4' energy: -28.510
flat angles P-C4'-P energy: -21.068
tors. eta vs tors. theta energy: -48.246
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: 7, replica: 7
=====================================
Write number: 223
Temperature: 1.200000
Total energy: -490.897589 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -490.897589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -491.973874 (E_RNA)
where:
Base-Base interactions energy: -354.404
where: short stacking energy: -131.901
Base-Backbone interact. energy: 2.668
local terms energy: -140.238497
where:
bonds (distance) C4'-P energy: -25.731
bonds (distance) P-C4' energy: -27.320
flat angles C4'-P-C4' energy: -30.838
flat angles P-C4'-P energy: -20.034
tors. eta vs tors. theta energy: -36.315
Dist. restrs. and SS energy: 1.076 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 223
Temperature: 1.250000
Total energy: -497.882874 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -497.882874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -498.246621 (E_RNA)
where:
Base-Base interactions energy: -359.349
where: short stacking energy: -135.359
Base-Backbone interact. energy: -0.025
local terms energy: -138.872218
where:
bonds (distance) C4'-P energy: -25.648
bonds (distance) P-C4' energy: -28.839
flat angles C4'-P-C4' energy: -24.303
flat angles P-C4'-P energy: -17.971
tors. eta vs tors. theta energy: -42.110
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: 223
Temperature: 1.300000
Total energy: -454.616048 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -454.616048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -458.973415 (E_RNA)
where:
Base-Base interactions energy: -327.110
where: short stacking energy: -119.074
Base-Backbone interact. energy: -0.181
local terms energy: -131.681631
where:
bonds (distance) C4'-P energy: -23.969
bonds (distance) P-C4' energy: -24.242
flat angles C4'-P-C4' energy: -26.920
flat angles P-C4'-P energy: -23.136
tors. eta vs tors. theta energy: -33.415
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: 10, replica: 5
=====================================
Write number: 223
Temperature: 1.350000
Total energy: -426.191325 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -426.191325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -427.430272 (E_RNA)
where:
Base-Base interactions energy: -299.022
where: short stacking energy: -107.342
Base-Backbone interact. energy: 2.606
local terms energy: -131.014868
where:
bonds (distance) C4'-P energy: -28.619
bonds (distance) P-C4' energy: -31.431
flat angles C4'-P-C4' energy: -28.779
flat angles P-C4'-P energy: -13.497
tors. eta vs tors. theta energy: -28.689
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: 4
=====================================
Write number: 224
Temperature: 0.900000
Total energy: -565.802080 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.802080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.888811 (E_RNA)
where:
Base-Base interactions energy: -398.964
where: short stacking energy: -154.833
Base-Backbone interact. energy: -0.167
local terms energy: -166.757073
where:
bonds (distance) C4'-P energy: -27.663
bonds (distance) P-C4' energy: -26.303
flat angles C4'-P-C4' energy: -34.979
flat angles P-C4'-P energy: -26.402
tors. eta vs tors. theta energy: -51.411
Dist. restrs. and SS energy: 0.087 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 224
Temperature: 0.950000
Total energy: -551.576370 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.576370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.844828 (E_RNA)
where:
Base-Base interactions energy: -395.206
where: short stacking energy: -158.927
Base-Backbone interact. energy: -0.044
local terms energy: -156.594593
where:
bonds (distance) C4'-P energy: -24.089
bonds (distance) P-C4' energy: -31.227
flat angles C4'-P-C4' energy: -32.482
flat angles P-C4'-P energy: -21.991
tors. eta vs tors. theta energy: -46.806
Dist. restrs. and SS energy: 0.268 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 224
Temperature: 1.000000
Total energy: -557.122134 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.122134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.460384 (E_RNA)
where:
Base-Base interactions energy: -397.865
where: short stacking energy: -160.803
Base-Backbone interact. energy: -0.044
local terms energy: -160.897064
where:
bonds (distance) C4'-P energy: -32.288
bonds (distance) P-C4' energy: -23.925
flat angles C4'-P-C4' energy: -32.557
flat angles P-C4'-P energy: -21.577
tors. eta vs tors. theta energy: -50.551
Dist. restrs. and SS energy: 0.338 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.345 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 224
Temperature: 1.050000
Total energy: -545.157612 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.157612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.232354 (E_RNA)
where:
Base-Base interactions energy: -394.967
where: short stacking energy: -159.630
Base-Backbone interact. energy: -0.050
local terms energy: -150.580031
where:
bonds (distance) C4'-P energy: -24.202
bonds (distance) P-C4' energy: -30.280
flat angles C4'-P-C4' energy: -24.612
flat angles P-C4'-P energy: -23.580
tors. eta vs tors. theta energy: -47.906
Dist. restrs. and SS energy: 0.075 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.365 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 224
Temperature: 1.100000
Total energy: -515.578385 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.578385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.658175 (E_RNA)
where:
Base-Base interactions energy: -373.985
where: short stacking energy: -144.259
Base-Backbone interact. energy: -0.066
local terms energy: -144.304326
where:
bonds (distance) C4'-P energy: -14.965
bonds (distance) P-C4' energy: -29.121
flat angles C4'-P-C4' energy: -32.790
flat angles P-C4'-P energy: -26.125
tors. eta vs tors. theta energy: -41.303
Dist. restrs. and SS energy: 0.080 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.697 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 224
Temperature: 1.150000
Total energy: -523.834719 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.834719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.238256 (E_RNA)
where:
Base-Base interactions energy: -370.577
where: short stacking energy: -147.853
Base-Backbone interact. energy: -0.019
local terms energy: -153.724200
where:
bonds (distance) C4'-P energy: -26.226
bonds (distance) P-C4' energy: -25.995
flat angles C4'-P-C4' energy: -32.010
flat angles P-C4'-P energy: -22.414
tors. eta vs tors. theta energy: -47.079
Dist. restrs. and SS energy: 0.404 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.082 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 224
Temperature: 1.200000
Total energy: -500.819706 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.819706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.959854 (E_RNA)
where:
Base-Base interactions energy: -359.985
where: short stacking energy: -139.827
Base-Backbone interact. energy: -0.045
local terms energy: -140.930342
where:
bonds (distance) C4'-P energy: -28.842
bonds (distance) P-C4' energy: -25.411
flat angles C4'-P-C4' energy: -23.452
flat angles P-C4'-P energy: -21.537
tors. eta vs tors. theta energy: -41.687
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: 7
=====================================
Write number: 224
Temperature: 1.250000
Total energy: -466.541288 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -466.541288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -467.030986 (E_RNA)
where:
Base-Base interactions energy: -344.094
where: short stacking energy: -125.993
Base-Backbone interact. energy: -0.494
local terms energy: -122.443806
where:
bonds (distance) C4'-P energy: -20.269
bonds (distance) P-C4' energy: -22.963
flat angles C4'-P-C4' energy: -28.967
flat angles P-C4'-P energy: -15.415
tors. eta vs tors. theta energy: -34.830
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: 5
=====================================
Write number: 224
Temperature: 1.300000
Total energy: -443.480361 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -443.480361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -444.687950 (E_RNA)
where:
Base-Base interactions energy: -327.576
where: short stacking energy: -121.473
Base-Backbone interact. energy: -0.245
local terms energy: -116.866732
where:
bonds (distance) C4'-P energy: -18.008
bonds (distance) P-C4' energy: -24.380
flat angles C4'-P-C4' energy: -23.358
flat angles P-C4'-P energy: -17.235
tors. eta vs tors. theta energy: -33.886
Dist. restrs. and SS energy: 1.208 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 224
Temperature: 1.350000
Total energy: -433.657306 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -433.657306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -435.811162 (E_RNA)
where:
Base-Base interactions energy: -318.176
where: short stacking energy: -118.253
Base-Backbone interact. energy: -0.087
local terms energy: -118.682724
where:
bonds (distance) C4'-P energy: -24.056
bonds (distance) P-C4' energy: -27.044
flat angles C4'-P-C4' energy: -24.031
flat angles P-C4'-P energy: -14.500
tors. eta vs tors. theta energy: -29.052
Dist. restrs. and SS energy: 2.154 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.135 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 225
Temperature: 0.900000
Total energy: -568.093976 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -568.093976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -568.304036 (E_RNA)
where:
Base-Base interactions energy: -400.389
where: short stacking energy: -162.062
Base-Backbone interact. energy: -0.003
local terms energy: -167.912358
where:
bonds (distance) C4'-P energy: -27.381
bonds (distance) P-C4' energy: -28.868
flat angles C4'-P-C4' energy: -33.511
flat angles P-C4'-P energy: -28.004
tors. eta vs tors. theta energy: -50.149
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: 6
=====================================
Write number: 225
Temperature: 0.950000
Total energy: -556.061357 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.061357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.448054 (E_RNA)
where:
Base-Base interactions energy: -392.446
where: short stacking energy: -153.961
Base-Backbone interact. energy: -0.212
local terms energy: -163.847611
where:
bonds (distance) C4'-P energy: -34.029
bonds (distance) P-C4' energy: -27.014
flat angles C4'-P-C4' energy: -27.614
flat angles P-C4'-P energy: -27.322
tors. eta vs tors. theta energy: -47.867
Dist. restrs. and SS energy: 0.387 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.058 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 225
Temperature: 1.000000
Total energy: -545.778944 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.778944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.149126 (E_RNA)
where:
Base-Base interactions energy: -390.732
where: short stacking energy: -161.737
Base-Backbone interact. energy: -0.209
local terms energy: -155.208513
where:
bonds (distance) C4'-P energy: -23.568
bonds (distance) P-C4' energy: -25.311
flat angles C4'-P-C4' energy: -33.260
flat angles P-C4'-P energy: -22.084
tors. eta vs tors. theta energy: -50.986
Dist. restrs. and SS energy: 0.370 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 225
Temperature: 1.050000
Total energy: -548.117914 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.117914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.214539 (E_RNA)
where:
Base-Base interactions energy: -388.448
where: short stacking energy: -153.982
Base-Backbone interact. energy: -0.019
local terms energy: -159.887724
where:
bonds (distance) C4'-P energy: -26.599
bonds (distance) P-C4' energy: -27.091
flat angles C4'-P-C4' energy: -35.180
flat angles P-C4'-P energy: -21.977
tors. eta vs tors. theta energy: -49.040
Dist. restrs. and SS energy: 0.097 (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: 8
=====================================
Write number: 225
Temperature: 1.100000
Total energy: -526.533375 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.533375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.047762 (E_RNA)
where:
Base-Base interactions energy: -376.466
where: short stacking energy: -150.259
Base-Backbone interact. energy: -0.028
local terms energy: -150.575265
where:
bonds (distance) C4'-P energy: -27.260
bonds (distance) P-C4' energy: -23.113
flat angles C4'-P-C4' energy: -31.686
flat angles P-C4'-P energy: -23.669
tors. eta vs tors. theta energy: -44.848
Dist. restrs. and SS energy: 0.514 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.021 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 225
Temperature: 1.150000
Total energy: -520.447374 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.447374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.729219 (E_RNA)
where:
Base-Base interactions energy: -372.614
where: short stacking energy: -144.265
Base-Backbone interact. energy: -0.011
local terms energy: -148.104185
where:
bonds (distance) C4'-P energy: -22.922
bonds (distance) P-C4' energy: -24.637
flat angles C4'-P-C4' energy: -32.429
flat angles P-C4'-P energy: -22.649
tors. eta vs tors. theta energy: -45.466
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: 10
=====================================
Write number: 225
Temperature: 1.200000
Total energy: -514.101205 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.101205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.489931 (E_RNA)
where:
Base-Base interactions energy: -366.806
where: short stacking energy: -139.891
Base-Backbone interact. energy: -0.047
local terms energy: -147.636955
where:
bonds (distance) C4'-P energy: -19.934
bonds (distance) P-C4' energy: -27.705
flat angles C4'-P-C4' energy: -29.173
flat angles P-C4'-P energy: -26.140
tors. eta vs tors. theta energy: -44.685
Dist. restrs. and SS energy: 0.389 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 225
Temperature: 1.250000
Total energy: -447.139357 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -447.139357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -449.109024 (E_RNA)
where:
Base-Base interactions energy: -330.658
where: short stacking energy: -121.241
Base-Backbone interact. energy: -0.006
local terms energy: -118.445114
where:
bonds (distance) C4'-P energy: -23.569
bonds (distance) P-C4' energy: -16.777
flat angles C4'-P-C4' energy: -23.391
flat angles P-C4'-P energy: -21.706
tors. eta vs tors. theta energy: -33.004
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: 9, replica: 7
=====================================
Write number: 225
Temperature: 1.300000
Total energy: -452.471077 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -452.471077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -454.234168 (E_RNA)
where:
Base-Base interactions energy: -330.212
where: short stacking energy: -122.269
Base-Backbone interact. energy: -0.504
local terms energy: -123.517545
where:
bonds (distance) C4'-P energy: -11.939
bonds (distance) P-C4' energy: -25.474
flat angles C4'-P-C4' energy: -27.326
flat angles P-C4'-P energy: -21.352
tors. eta vs tors. theta energy: -37.426
Dist. restrs. and SS energy: 1.763 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 225
Temperature: 1.350000
Total energy: -438.628778 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -438.628778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -439.465156 (E_RNA)
where:
Base-Base interactions energy: -315.775
where: short stacking energy: -120.406
Base-Backbone interact. energy: -0.068
local terms energy: -123.622095
where:
bonds (distance) C4'-P energy: -23.725
bonds (distance) P-C4' energy: -28.533
flat angles C4'-P-C4' energy: -19.696
flat angles P-C4'-P energy: -15.600
tors. eta vs tors. theta energy: -36.068
Dist. restrs. and SS energy: 0.836 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 226
Temperature: 0.900000
Total energy: -564.140345 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -564.140345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -564.165450 (E_RNA)
where:
Base-Base interactions energy: -402.979
where: short stacking energy: -157.945
Base-Backbone interact. energy: -0.001
local terms energy: -161.185348
where:
bonds (distance) C4'-P energy: -24.274
bonds (distance) P-C4' energy: -28.378
flat angles C4'-P-C4' energy: -34.856
flat angles P-C4'-P energy: -24.649
tors. eta vs tors. theta energy: -49.029
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: 2, replica: 4
=====================================
Write number: 226
Temperature: 0.950000
Total energy: -552.100803 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.100803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.229546 (E_RNA)
where:
Base-Base interactions energy: -389.848
where: short stacking energy: -149.785
Base-Backbone interact. energy: -0.000
local terms energy: -162.381641
where:
bonds (distance) C4'-P energy: -29.521
bonds (distance) P-C4' energy: -26.309
flat angles C4'-P-C4' energy: -36.845
flat angles P-C4'-P energy: -23.963
tors. eta vs tors. theta energy: -45.744
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: 226
Temperature: 1.000000
Total energy: -551.407698 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.407698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.551449 (E_RNA)
where:
Base-Base interactions energy: -394.752
where: short stacking energy: -157.371
Base-Backbone interact. energy: -0.056
local terms energy: -156.743571
where:
bonds (distance) C4'-P energy: -24.281
bonds (distance) P-C4' energy: -25.648
flat angles C4'-P-C4' energy: -32.463
flat angles P-C4'-P energy: -25.719
tors. eta vs tors. theta energy: -48.632
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: 9
=====================================
Write number: 226
Temperature: 1.050000
Total energy: -534.589904 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.589904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.786193 (E_RNA)
where:
Base-Base interactions energy: -385.611
where: short stacking energy: -148.089
Base-Backbone interact. energy: -0.005
local terms energy: -149.170413
where:
bonds (distance) C4'-P energy: -25.291
bonds (distance) P-C4' energy: -30.114
flat angles C4'-P-C4' energy: -28.020
flat angles P-C4'-P energy: -19.671
tors. eta vs tors. theta energy: -46.075
Dist. restrs. and SS energy: 0.196 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 226
Temperature: 1.100000
Total energy: -523.315899 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.315899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.943612 (E_RNA)
where:
Base-Base interactions energy: -379.060
where: short stacking energy: -150.187
Base-Backbone interact. energy: -0.158
local terms energy: -145.294125
where:
bonds (distance) C4'-P energy: -22.418
bonds (distance) P-C4' energy: -31.393
flat angles C4'-P-C4' energy: -28.703
flat angles P-C4'-P energy: -18.010
tors. eta vs tors. theta energy: -44.771
Dist. restrs. and SS energy: 0.628 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.569 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 226
Temperature: 1.150000
Total energy: -526.725512 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.725512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.728962 (E_RNA)
where:
Base-Base interactions energy: -382.282
where: short stacking energy: -149.543
Base-Backbone interact. energy: -0.270
local terms energy: -144.176860
where:
bonds (distance) C4'-P energy: -22.011
bonds (distance) P-C4' energy: -29.242
flat angles C4'-P-C4' energy: -22.263
flat angles P-C4'-P energy: -24.767
tors. eta vs tors. theta energy: -45.894
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: 7, replica: 5
=====================================
Write number: 226
Temperature: 1.200000
Total energy: -480.102295 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -480.102295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -480.858437 (E_RNA)
where:
Base-Base interactions energy: -358.921
where: short stacking energy: -132.318
Base-Backbone interact. energy: -0.187
local terms energy: -121.750026
where:
bonds (distance) C4'-P energy: -13.358
bonds (distance) P-C4' energy: -27.520
flat angles C4'-P-C4' energy: -27.565
flat angles P-C4'-P energy: -18.177
tors. eta vs tors. theta energy: -35.131
Dist. restrs. and SS energy: 0.756 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 226
Temperature: 1.250000
Total energy: -522.574586 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.574586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.419715 (E_RNA)
where:
Base-Base interactions energy: -379.215
where: short stacking energy: -145.591
Base-Backbone interact. energy: -0.625
local terms energy: -143.743727
where:
bonds (distance) C4'-P energy: -23.392
bonds (distance) P-C4' energy: -21.282
flat angles C4'-P-C4' energy: -30.261
flat angles P-C4'-P energy: -19.533
tors. eta vs tors. theta energy: -49.275
Dist. restrs. and SS energy: 0.845 (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: 3
=====================================
Write number: 226
Temperature: 1.300000
Total energy: -439.704164 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -439.704164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -440.819350 (E_RNA)
where:
Base-Base interactions energy: -319.350
where: short stacking energy: -106.769
Base-Backbone interact. energy: -0.014
local terms energy: -121.455072
where:
bonds (distance) C4'-P energy: -18.565
bonds (distance) P-C4' energy: -29.326
flat angles C4'-P-C4' energy: -25.532
flat angles P-C4'-P energy: -17.651
tors. eta vs tors. theta energy: -30.382
Dist. restrs. and SS energy: 1.115 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 226
Temperature: 1.350000
Total energy: -441.916683 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -441.916683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -443.941924 (E_RNA)
where:
Base-Base interactions energy: -321.501
where: short stacking energy: -123.753
Base-Backbone interact. energy: 1.377
local terms energy: -123.817177
where:
bonds (distance) C4'-P energy: -27.142
bonds (distance) P-C4' energy: -21.154
flat angles C4'-P-C4' energy: -21.101
flat angles P-C4'-P energy: -20.302
tors. eta vs tors. theta energy: -34.117
Dist. restrs. and SS energy: 2.025 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 227
Temperature: 0.900000
Total energy: -561.724887 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.724887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.876836 (E_RNA)
where:
Base-Base interactions energy: -395.828
where: short stacking energy: -156.820
Base-Backbone interact. energy: -0.003
local terms energy: -166.045961
where:
bonds (distance) C4'-P energy: -25.959
bonds (distance) P-C4' energy: -31.350
flat angles C4'-P-C4' energy: -32.907
flat angles P-C4'-P energy: -25.954
tors. eta vs tors. theta energy: -49.876
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: 4
=====================================
Write number: 227
Temperature: 0.950000
Total energy: -553.224648 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.224648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.538975 (E_RNA)
where:
Base-Base interactions energy: -389.988
where: short stacking energy: -160.002
Base-Backbone interact. energy: -0.001
local terms energy: -163.550165
where:
bonds (distance) C4'-P energy: -28.177
bonds (distance) P-C4' energy: -32.422
flat angles C4'-P-C4' energy: -32.596
flat angles P-C4'-P energy: -23.154
tors. eta vs tors. theta energy: -47.202
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: 1
=====================================
Write number: 227
Temperature: 1.000000
Total energy: -543.797363 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.797363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.272553 (E_RNA)
where:
Base-Base interactions energy: -389.590
where: short stacking energy: -156.033
Base-Backbone interact. energy: -0.010
local terms energy: -154.673053
where:
bonds (distance) C4'-P energy: -23.970
bonds (distance) P-C4' energy: -29.910
flat angles C4'-P-C4' energy: -32.416
flat angles P-C4'-P energy: -19.159
tors. eta vs tors. theta energy: -49.218
Dist. restrs. and SS energy: 0.475 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 227
Temperature: 1.050000
Total energy: -538.744048 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.744048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.968732 (E_RNA)
where:
Base-Base interactions energy: -382.900
where: short stacking energy: -148.101
Base-Backbone interact. energy: -0.141
local terms energy: -156.094695
where:
bonds (distance) C4'-P energy: -26.649
bonds (distance) P-C4' energy: -26.616
flat angles C4'-P-C4' energy: -31.932
flat angles P-C4'-P energy: -24.152
tors. eta vs tors. theta energy: -46.746
Dist. restrs. and SS energy: 0.225 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.167 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 227
Temperature: 1.100000
Total energy: -523.864717 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.864717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.973280 (E_RNA)
where:
Base-Base interactions energy: -378.315
where: short stacking energy: -148.472
Base-Backbone interact. energy: -0.012
local terms energy: -145.646987
where:
bonds (distance) C4'-P energy: -24.872
bonds (distance) P-C4' energy: -23.038
flat angles C4'-P-C4' energy: -28.473
flat angles P-C4'-P energy: -25.589
tors. eta vs tors. theta energy: -43.675
Dist. restrs. and SS energy: 0.109 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 227
Temperature: 1.150000
Total energy: -528.131854 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.131854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.448047 (E_RNA)
where:
Base-Base interactions energy: -389.748
where: short stacking energy: -156.561
Base-Backbone interact. energy: -0.159
local terms energy: -138.659302
where:
bonds (distance) C4'-P energy: -24.969
bonds (distance) P-C4' energy: -15.352
flat angles C4'-P-C4' energy: -28.653
flat angles P-C4'-P energy: -23.286
tors. eta vs tors. theta energy: -46.400
Dist. restrs. and SS energy: 0.316 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.118 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 227
Temperature: 1.200000
Total energy: -488.932530 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -488.932530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -489.390523 (E_RNA)
where:
Base-Base interactions energy: -348.641
where: short stacking energy: -131.290
Base-Backbone interact. energy: 1.746
local terms energy: -142.495725
where:
bonds (distance) C4'-P energy: -25.327
bonds (distance) P-C4' energy: -25.557
flat angles C4'-P-C4' energy: -32.793
flat angles P-C4'-P energy: -20.203
tors. eta vs tors. theta energy: -38.616
Dist. restrs. and SS energy: 0.458 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 227
Temperature: 1.250000
Total energy: -513.546053 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.546053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.735729 (E_RNA)
where:
Base-Base interactions energy: -380.106
where: short stacking energy: -141.181
Base-Backbone interact. energy: -0.007
local terms energy: -134.569155
where:
bonds (distance) C4'-P energy: -22.551
bonds (distance) P-C4' energy: -18.848
flat angles C4'-P-C4' energy: -26.770
flat angles P-C4'-P energy: -17.902
tors. eta vs tors. theta energy: -48.497
Dist. restrs. and SS energy: 0.190 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.946 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 227
Temperature: 1.300000
Total energy: -442.213796 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -442.213796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -443.763570 (E_RNA)
where:
Base-Base interactions energy: -330.804
where: short stacking energy: -110.659
Base-Backbone interact. energy: 0.994
local terms energy: -114.440590
where:
bonds (distance) C4'-P energy: -22.477
bonds (distance) P-C4' energy: -18.106
flat angles C4'-P-C4' energy: -28.829
flat angles P-C4'-P energy: -14.817
tors. eta vs tors. theta energy: -30.212
Dist. restrs. and SS energy: 1.550 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.487 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 227
Temperature: 1.350000
Total energy: -447.222051 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -447.222051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -447.578271 (E_RNA)
where:
Base-Base interactions energy: -351.090
where: short stacking energy: -131.582
Base-Backbone interact. energy: 6.675
local terms energy: -103.163669
where:
bonds (distance) C4'-P energy: -8.463
bonds (distance) P-C4' energy: -23.009
flat angles C4'-P-C4' energy: -23.186
flat angles P-C4'-P energy: -15.319
tors. eta vs tors. theta energy: -33.187
Dist. restrs. and SS energy: 0.356 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 228
Temperature: 0.900000
Total energy: -565.083495 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.083495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.250368 (E_RNA)
where:
Base-Base interactions energy: -402.345
where: short stacking energy: -157.105
Base-Backbone interact. energy: -0.005
local terms energy: -162.900597
where:
bonds (distance) C4'-P energy: -26.854
bonds (distance) P-C4' energy: -28.944
flat angles C4'-P-C4' energy: -33.581
flat angles P-C4'-P energy: -26.671
tors. eta vs tors. theta energy: -46.850
Dist. restrs. and SS energy: 0.167 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 228
Temperature: 0.950000
Total energy: -554.958809 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.958809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.111492 (E_RNA)
where:
Base-Base interactions energy: -398.188
where: short stacking energy: -157.982
Base-Backbone interact. energy: -0.363
local terms energy: -156.560917
where:
bonds (distance) C4'-P energy: -25.198
bonds (distance) P-C4' energy: -30.560
flat angles C4'-P-C4' energy: -32.741
flat angles P-C4'-P energy: -20.204
tors. eta vs tors. theta energy: -47.858
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: 1
=====================================
Write number: 228
Temperature: 1.000000
Total energy: -546.822369 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.822369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.970915 (E_RNA)
where:
Base-Base interactions energy: -388.805
where: short stacking energy: -150.547
Base-Backbone interact. energy: -0.115
local terms energy: -158.051713
where:
bonds (distance) C4'-P energy: -21.546
bonds (distance) P-C4' energy: -30.514
flat angles C4'-P-C4' energy: -31.921
flat angles P-C4'-P energy: -23.947
tors. eta vs tors. theta energy: -50.124
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: 9
=====================================
Write number: 228
Temperature: 1.050000
Total energy: -539.929350 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.929350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.143375 (E_RNA)
where:
Base-Base interactions energy: -381.096
where: short stacking energy: -147.396
Base-Backbone interact. energy: -0.004
local terms energy: -160.299103
where:
bonds (distance) C4'-P energy: -28.628
bonds (distance) P-C4' energy: -32.582
flat angles C4'-P-C4' energy: -31.611
flat angles P-C4'-P energy: -21.279
tors. eta vs tors. theta energy: -46.199
Dist. restrs. and SS energy: 0.214 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.256 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 228
Temperature: 1.100000
Total energy: -536.818500 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.818500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.921060 (E_RNA)
where:
Base-Base interactions energy: -386.893
where: short stacking energy: -149.318
Base-Backbone interact. energy: -0.073
local terms energy: -149.955028
where:
bonds (distance) C4'-P energy: -21.831
bonds (distance) P-C4' energy: -24.175
flat angles C4'-P-C4' energy: -31.832
flat angles P-C4'-P energy: -24.700
tors. eta vs tors. theta energy: -47.417
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: 228
Temperature: 1.150000
Total energy: -511.171190 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.171190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.326854 (E_RNA)
where:
Base-Base interactions energy: -363.734
where: short stacking energy: -139.076
Base-Backbone interact. energy: -0.011
local terms energy: -147.581895
where:
bonds (distance) C4'-P energy: -29.370
bonds (distance) P-C4' energy: -28.601
flat angles C4'-P-C4' energy: -26.261
flat angles P-C4'-P energy: -19.833
tors. eta vs tors. theta energy: -43.518
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: 10
=====================================
Write number: 228
Temperature: 1.200000
Total energy: -514.241581 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.241581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.473213 (E_RNA)
where:
Base-Base interactions energy: -380.330
where: short stacking energy: -140.913
Base-Backbone interact. energy: -0.124
local terms energy: -135.860246
where:
bonds (distance) C4'-P energy: -16.792
bonds (distance) P-C4' energy: -22.847
flat angles C4'-P-C4' energy: -30.866
flat angles P-C4'-P energy: -19.436
tors. eta vs tors. theta energy: -45.920
Dist. restrs. and SS energy: 0.232 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.841 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 228
Temperature: 1.250000
Total energy: -478.534410 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -478.534410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -479.735170 (E_RNA)
where:
Base-Base interactions energy: -346.830
where: short stacking energy: -135.241
Base-Backbone interact. energy: -0.247
local terms energy: -132.657625
where:
bonds (distance) C4'-P energy: -27.536
bonds (distance) P-C4' energy: -20.116
flat angles C4'-P-C4' energy: -30.233
flat angles P-C4'-P energy: -17.310
tors. eta vs tors. theta energy: -37.462
Dist. restrs. and SS energy: 1.201 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 228
Temperature: 1.300000
Total energy: -441.337864 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -441.337864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -442.694870 (E_RNA)
where:
Base-Base interactions energy: -323.274
where: short stacking energy: -118.623
Base-Backbone interact. energy: -0.383
local terms energy: -119.037284
where:
bonds (distance) C4'-P energy: -24.645
bonds (distance) P-C4' energy: -22.641
flat angles C4'-P-C4' energy: -26.618
flat angles P-C4'-P energy: -10.931
tors. eta vs tors. theta energy: -34.203
Dist. restrs. and SS energy: 1.357 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 228
Temperature: 1.350000
Total energy: -460.217946 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -460.217946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -460.943262 (E_RNA)
where:
Base-Base interactions energy: -336.053
where: short stacking energy: -118.452
Base-Backbone interact. energy: -1.280
local terms energy: -123.609858
where:
bonds (distance) C4'-P energy: -24.733
bonds (distance) P-C4' energy: -28.325
flat angles C4'-P-C4' energy: -24.509
flat angles P-C4'-P energy: -16.150
tors. eta vs tors. theta energy: -29.893
Dist. restrs. and SS energy: 0.725 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 229
Temperature: 0.900000
Total energy: -558.262776 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.262776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.602418 (E_RNA)
where:
Base-Base interactions energy: -387.418
where: short stacking energy: -158.365
Base-Backbone interact. energy: -0.006
local terms energy: -171.178558
where:
bonds (distance) C4'-P energy: -27.701
bonds (distance) P-C4' energy: -34.544
flat angles C4'-P-C4' energy: -34.817
flat angles P-C4'-P energy: -24.681
tors. eta vs tors. theta energy: -49.436
Dist. restrs. and SS energy: 0.340 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 229
Temperature: 0.950000
Total energy: -543.441474 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.441474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.558612 (E_RNA)
where:
Base-Base interactions energy: -392.787
where: short stacking energy: -151.550
Base-Backbone interact. energy: -0.001
local terms energy: -150.770779
where:
bonds (distance) C4'-P energy: -24.616
bonds (distance) P-C4' energy: -24.642
flat angles C4'-P-C4' energy: -32.630
flat angles P-C4'-P energy: -21.613
tors. eta vs tors. theta energy: -47.270
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: 4
=====================================
Write number: 229
Temperature: 1.000000
Total energy: -546.025410 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.025410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.286391 (E_RNA)
where:
Base-Base interactions energy: -391.633
where: short stacking energy: -151.972
Base-Backbone interact. energy: -0.125
local terms energy: -154.528171
where:
bonds (distance) C4'-P energy: -23.693
bonds (distance) P-C4' energy: -26.567
flat angles C4'-P-C4' energy: -31.154
flat angles P-C4'-P energy: -22.850
tors. eta vs tors. theta energy: -50.265
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: 9
=====================================
Write number: 229
Temperature: 1.050000
Total energy: -534.945628 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.945628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.195537 (E_RNA)
where:
Base-Base interactions energy: -379.181
where: short stacking energy: -144.817
Base-Backbone interact. energy: -0.058
local terms energy: -155.956900
where:
bonds (distance) C4'-P energy: -29.344
bonds (distance) P-C4' energy: -25.922
flat angles C4'-P-C4' energy: -28.844
flat angles P-C4'-P energy: -23.438
tors. eta vs tors. theta energy: -48.409
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: 8
=====================================
Write number: 229
Temperature: 1.100000
Total energy: -523.971192 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.971192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.457652 (E_RNA)
where:
Base-Base interactions energy: -381.444
where: short stacking energy: -149.705
Base-Backbone interact. energy: -0.293
local terms energy: -142.721287
where:
bonds (distance) C4'-P energy: -27.029
bonds (distance) P-C4' energy: -24.086
flat angles C4'-P-C4' energy: -28.662
flat angles P-C4'-P energy: -17.878
tors. eta vs tors. theta energy: -45.066
Dist. restrs. and SS energy: 0.486 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 229
Temperature: 1.150000
Total energy: -534.650635 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.650635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.941033 (E_RNA)
where:
Base-Base interactions energy: -385.924
where: short stacking energy: -154.610
Base-Backbone interact. energy: -0.098
local terms energy: -149.741624
where:
bonds (distance) C4'-P energy: -20.342
bonds (distance) P-C4' energy: -28.577
flat angles C4'-P-C4' energy: -34.395
flat angles P-C4'-P energy: -19.658
tors. eta vs tors. theta energy: -46.769
Dist. restrs. and SS energy: 0.290 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.822 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 229
Temperature: 1.200000
Total energy: -513.357685 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.357685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.550063 (E_RNA)
where:
Base-Base interactions energy: -375.277
where: short stacking energy: -148.964
Base-Backbone interact. energy: -0.003
local terms energy: -138.270559
where:
bonds (distance) C4'-P energy: -22.356
bonds (distance) P-C4' energy: -21.359
flat angles C4'-P-C4' energy: -25.184
flat angles P-C4'-P energy: -24.139
tors. eta vs tors. theta energy: -45.232
Dist. restrs. and SS energy: 0.192 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 229
Temperature: 1.250000
Total energy: -465.572000 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -465.572000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -466.493602 (E_RNA)
where:
Base-Base interactions energy: -333.462
where: short stacking energy: -120.504
Base-Backbone interact. energy: -0.071
local terms energy: -132.960683
where:
bonds (distance) C4'-P energy: -26.820
bonds (distance) P-C4' energy: -26.130
flat angles C4'-P-C4' energy: -26.502
flat angles P-C4'-P energy: -18.319
tors. eta vs tors. theta energy: -35.189
Dist. restrs. and SS energy: 0.922 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 229
Temperature: 1.300000
Total energy: -437.557404 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -437.557404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -437.904040 (E_RNA)
where:
Base-Base interactions energy: -329.810
where: short stacking energy: -117.428
Base-Backbone interact. energy: 0.304
local terms energy: -108.398562
where:
bonds (distance) C4'-P energy: -19.195
bonds (distance) P-C4' energy: -24.408
flat angles C4'-P-C4' energy: -20.196
flat angles P-C4'-P energy: -13.857
tors. eta vs tors. theta energy: -30.743
Dist. restrs. and SS energy: 0.347 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 229
Temperature: 1.350000
Total energy: -467.817467 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -467.817467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -468.882275 (E_RNA)
where:
Base-Base interactions energy: -344.273
where: short stacking energy: -126.268
Base-Backbone interact. energy: 0.287
local terms energy: -124.896437
where:
bonds (distance) C4'-P energy: -21.176
bonds (distance) P-C4' energy: -22.753
flat angles C4'-P-C4' energy: -27.360
flat angles P-C4'-P energy: -18.627
tors. eta vs tors. theta energy: -34.981
Dist. restrs. and SS energy: 1.065 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 230
Temperature: 0.900000
Total energy: -556.304653 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.304653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.382551 (E_RNA)
where:
Base-Base interactions energy: -396.222
where: short stacking energy: -157.263
Base-Backbone interact. energy: -0.001
local terms energy: -160.160305
where:
bonds (distance) C4'-P energy: -26.263
bonds (distance) P-C4' energy: -24.951
flat angles C4'-P-C4' energy: -31.199
flat angles P-C4'-P energy: -26.809
tors. eta vs tors. theta energy: -50.937
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: 1
=====================================
Write number: 230
Temperature: 0.950000
Total energy: -552.459783 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.459783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.677525 (E_RNA)
where:
Base-Base interactions energy: -385.924
where: short stacking energy: -151.589
Base-Backbone interact. energy: -0.003
local terms energy: -166.750156
where:
bonds (distance) C4'-P energy: -32.317
bonds (distance) P-C4' energy: -31.962
flat angles C4'-P-C4' energy: -34.346
flat angles P-C4'-P energy: -18.411
tors. eta vs tors. theta energy: -49.713
Dist. restrs. and SS energy: 0.218 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 230
Temperature: 1.000000
Total energy: -549.443021 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.443021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.689438 (E_RNA)
where:
Base-Base interactions energy: -390.547
where: short stacking energy: -156.223
Base-Backbone interact. energy: -0.002
local terms energy: -159.140094
where:
bonds (distance) C4'-P energy: -27.502
bonds (distance) P-C4' energy: -32.493
flat angles C4'-P-C4' energy: -29.438
flat angles P-C4'-P energy: -22.319
tors. eta vs tors. theta energy: -47.389
Dist. restrs. and SS energy: 0.246 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 230
Temperature: 1.050000
Total energy: -529.836797 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.836797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.067788 (E_RNA)
where:
Base-Base interactions energy: -377.604
where: short stacking energy: -148.497
Base-Backbone interact. energy: -0.001
local terms energy: -152.463271
where:
bonds (distance) C4'-P energy: -24.480
bonds (distance) P-C4' energy: -31.109
flat angles C4'-P-C4' energy: -31.537
flat angles P-C4'-P energy: -22.363
tors. eta vs tors. theta energy: -42.974
Dist. restrs. and SS energy: 0.231 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 230
Temperature: 1.100000
Total energy: -538.502696 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.502696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.722293 (E_RNA)
where:
Base-Base interactions energy: -386.033
where: short stacking energy: -147.518
Base-Backbone interact. energy: -0.011
local terms energy: -153.986899
where:
bonds (distance) C4'-P energy: -26.635
bonds (distance) P-C4' energy: -24.086
flat angles C4'-P-C4' energy: -29.864
flat angles P-C4'-P energy: -25.448
tors. eta vs tors. theta energy: -47.954
Dist. restrs. and SS energy: 0.220 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.308 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 230
Temperature: 1.150000
Total energy: -510.662027 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.662027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.799086 (E_RNA)
where:
Base-Base interactions energy: -374.802
where: short stacking energy: -147.250
Base-Backbone interact. energy: -0.097
local terms energy: -137.689857
where:
bonds (distance) C4'-P energy: -24.094
bonds (distance) P-C4' energy: -23.898
flat angles C4'-P-C4' energy: -28.008
flat angles P-C4'-P energy: -18.876
tors. eta vs tors. theta energy: -42.813
Dist. restrs. and SS energy: 0.137 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.789 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 230
Temperature: 1.200000
Total energy: -513.708875 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.708875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.649270 (E_RNA)
where:
Base-Base interactions energy: -363.789
where: short stacking energy: -143.473
Base-Backbone interact. energy: -0.578
local terms energy: -150.327749
where:
bonds (distance) C4'-P energy: -25.559
bonds (distance) P-C4' energy: -31.103
flat angles C4'-P-C4' energy: -27.292
flat angles P-C4'-P energy: -22.433
tors. eta vs tors. theta energy: -43.940
Dist. restrs. and SS energy: 0.940 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.045 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 230
Temperature: 1.250000
Total energy: -463.296755 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -463.296755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -464.219572 (E_RNA)
where:
Base-Base interactions energy: -333.085
where: short stacking energy: -125.135
Base-Backbone interact. energy: -0.143
local terms energy: -130.992368
where:
bonds (distance) C4'-P energy: -24.931
bonds (distance) P-C4' energy: -27.624
flat angles C4'-P-C4' energy: -25.679
flat angles P-C4'-P energy: -14.152
tors. eta vs tors. theta energy: -38.608
Dist. restrs. and SS energy: 0.923 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 230
Temperature: 1.300000
Total energy: -461.533634 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -461.533634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -463.125192 (E_RNA)
where:
Base-Base interactions energy: -329.307
where: short stacking energy: -121.055
Base-Backbone interact. energy: 0.854
local terms energy: -134.672121
where:
bonds (distance) C4'-P energy: -22.679
bonds (distance) P-C4' energy: -23.051
flat angles C4'-P-C4' energy: -30.494
flat angles P-C4'-P energy: -24.684
tors. eta vs tors. theta energy: -33.764
Dist. restrs. and SS energy: 1.592 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 230
Temperature: 1.350000
Total energy: -438.290261 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -438.290261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -440.297477 (E_RNA)
where:
Base-Base interactions energy: -335.214
where: short stacking energy: -125.158
Base-Backbone interact. energy: 1.124
local terms energy: -106.206989
where:
bonds (distance) C4'-P energy: -19.381
bonds (distance) P-C4' energy: -13.481
flat angles C4'-P-C4' energy: -24.569
flat angles P-C4'-P energy: -16.076
tors. eta vs tors. theta energy: -32.700
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: 231
Temperature: 0.900000
Total energy: -565.688906 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.688906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.782468 (E_RNA)
where:
Base-Base interactions energy: -405.828
where: short stacking energy: -164.935
Base-Backbone interact. energy: -0.281
local terms energy: -159.673849
where:
bonds (distance) C4'-P energy: -25.251
bonds (distance) P-C4' energy: -26.041
flat angles C4'-P-C4' energy: -33.132
flat angles P-C4'-P energy: -24.616
tors. eta vs tors. theta energy: -50.635
Dist. restrs. and SS energy: 0.094 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 231
Temperature: 0.950000
Total energy: -553.755671 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.755671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.919574 (E_RNA)
where:
Base-Base interactions energy: -394.678
where: short stacking energy: -156.372
Base-Backbone interact. energy: -0.317
local terms energy: -158.924164
where:
bonds (distance) C4'-P energy: -28.462
bonds (distance) P-C4' energy: -28.137
flat angles C4'-P-C4' energy: -35.896
flat angles P-C4'-P energy: -19.833
tors. eta vs tors. theta energy: -46.597
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: 9
=====================================
Write number: 231
Temperature: 1.000000
Total energy: -547.137972 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.137972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.523601 (E_RNA)
where:
Base-Base interactions energy: -390.786
where: short stacking energy: -151.084
Base-Backbone interact. energy: -0.123
local terms energy: -156.614539
where:
bonds (distance) C4'-P energy: -22.468
bonds (distance) P-C4' energy: -27.343
flat angles C4'-P-C4' energy: -32.165
flat angles P-C4'-P energy: -25.399
tors. eta vs tors. theta energy: -49.239
Dist. restrs. and SS energy: 0.386 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 231
Temperature: 1.050000
Total energy: -551.828050 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.828050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.901583 (E_RNA)
where:
Base-Base interactions energy: -397.398
where: short stacking energy: -155.860
Base-Backbone interact. energy: -0.157
local terms energy: -154.346649
where:
bonds (distance) C4'-P energy: -29.904
bonds (distance) P-C4' energy: -19.810
flat angles C4'-P-C4' energy: -30.237
flat angles P-C4'-P energy: -24.354
tors. eta vs tors. theta energy: -50.041
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: 10
=====================================
Write number: 231
Temperature: 1.100000
Total energy: -543.491687 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.491687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.668491 (E_RNA)
where:
Base-Base interactions energy: -387.679
where: short stacking energy: -152.031
Base-Backbone interact. energy: -0.016
local terms energy: -155.973197
where:
bonds (distance) C4'-P energy: -29.721
bonds (distance) P-C4' energy: -27.459
flat angles C4'-P-C4' energy: -31.515
flat angles P-C4'-P energy: -21.915
tors. eta vs tors. theta energy: -45.363
Dist. restrs. and SS energy: 0.177 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 231
Temperature: 1.150000
Total energy: -514.020165 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.020165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.316775 (E_RNA)
where:
Base-Base interactions energy: -366.713
where: short stacking energy: -133.684
Base-Backbone interact. energy: 0.098
local terms energy: -147.701669
where:
bonds (distance) C4'-P energy: -25.995
bonds (distance) P-C4' energy: -22.141
flat angles C4'-P-C4' energy: -32.593
flat angles P-C4'-P energy: -23.856
tors. eta vs tors. theta energy: -43.118
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: 8
=====================================
Write number: 231
Temperature: 1.200000
Total energy: -503.963796 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.963796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.159342 (E_RNA)
where:
Base-Base interactions energy: -369.173
where: short stacking energy: -145.856
Base-Backbone interact. energy: -0.007
local terms energy: -137.347363
where:
bonds (distance) C4'-P energy: -25.908
bonds (distance) P-C4' energy: -19.662
flat angles C4'-P-C4' energy: -23.857
flat angles P-C4'-P energy: -20.478
tors. eta vs tors. theta energy: -47.443
Dist. restrs. and SS energy: 0.196 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.368 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 231
Temperature: 1.250000
Total energy: -475.826025 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -475.826025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -478.375088 (E_RNA)
where:
Base-Base interactions energy: -346.869
where: short stacking energy: -122.624
Base-Backbone interact. energy: 2.464
local terms energy: -133.969405
where:
bonds (distance) C4'-P energy: -20.330
bonds (distance) P-C4' energy: -26.655
flat angles C4'-P-C4' energy: -31.691
flat angles P-C4'-P energy: -20.587
tors. eta vs tors. theta energy: -34.707
Dist. restrs. and SS energy: 2.549 (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: 231
Temperature: 1.300000
Total energy: -443.340956 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -443.340956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -445.423098 (E_RNA)
where:
Base-Base interactions energy: -329.538
where: short stacking energy: -124.816
Base-Backbone interact. energy: 3.240
local terms energy: -119.125025
where:
bonds (distance) C4'-P energy: -18.883
bonds (distance) P-C4' energy: -22.665
flat angles C4'-P-C4' energy: -27.420
flat angles P-C4'-P energy: -13.976
tors. eta vs tors. theta energy: -36.181
Dist. restrs. and SS energy: 2.082 (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: 3
=====================================
Write number: 231
Temperature: 1.350000
Total energy: -424.852262 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -424.852262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -427.811785 (E_RNA)
where:
Base-Base interactions energy: -309.890
where: short stacking energy: -117.444
Base-Backbone interact. energy: -0.187
local terms energy: -117.735098
where:
bonds (distance) C4'-P energy: -24.665
bonds (distance) P-C4' energy: -20.669
flat angles C4'-P-C4' energy: -24.713
flat angles P-C4'-P energy: -15.177
tors. eta vs tors. theta energy: -32.512
Dist. restrs. and SS energy: 2.960 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 232
Temperature: 0.900000
Total energy: -570.250846 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -570.250846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -570.359811 (E_RNA)
where:
Base-Base interactions energy: -409.470
where: short stacking energy: -163.733
Base-Backbone interact. energy: -0.005
local terms energy: -160.884367
where:
bonds (distance) C4'-P energy: -26.472
bonds (distance) P-C4' energy: -25.976
flat angles C4'-P-C4' energy: -30.585
flat angles P-C4'-P energy: -27.364
tors. eta vs tors. theta energy: -50.488
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: 6
=====================================
Write number: 232
Temperature: 0.950000
Total energy: -550.988616 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.988616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.057746 (E_RNA)
where:
Base-Base interactions energy: -392.033
where: short stacking energy: -155.969
Base-Backbone interact. energy: 0.345
local terms energy: -159.370582
where:
bonds (distance) C4'-P energy: -29.935
bonds (distance) P-C4' energy: -26.292
flat angles C4'-P-C4' energy: -30.719
flat angles P-C4'-P energy: -23.487
tors. eta vs tors. theta energy: -48.937
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: 9
=====================================
Write number: 232
Temperature: 1.000000
Total energy: -555.948354 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.948354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.061312 (E_RNA)
where:
Base-Base interactions energy: -391.909
where: short stacking energy: -146.898
Base-Backbone interact. energy: -0.004
local terms energy: -164.147846
where:
bonds (distance) C4'-P energy: -31.264
bonds (distance) P-C4' energy: -27.586
flat angles C4'-P-C4' energy: -34.539
flat angles P-C4'-P energy: -25.382
tors. eta vs tors. theta energy: -45.378
Dist. restrs. and SS energy: 0.113 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 232
Temperature: 1.050000
Total energy: -536.432596 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.432596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.620358 (E_RNA)
where:
Base-Base interactions energy: -395.277
where: short stacking energy: -151.896
Base-Backbone interact. energy: 0.127
local terms energy: -141.470163
where:
bonds (distance) C4'-P energy: -20.624
bonds (distance) P-C4' energy: -26.568
flat angles C4'-P-C4' energy: -30.468
flat angles P-C4'-P energy: -18.370
tors. eta vs tors. theta energy: -45.441
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: 2
=====================================
Write number: 232
Temperature: 1.100000
Total energy: -522.939736 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.939736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.392570 (E_RNA)
where:
Base-Base interactions energy: -385.501
where: short stacking energy: -148.980
Base-Backbone interact. energy: -0.002
local terms energy: -137.890203
where:
bonds (distance) C4'-P energy: -25.987
bonds (distance) P-C4' energy: -18.936
flat angles C4'-P-C4' energy: -30.631
flat angles P-C4'-P energy: -17.337
tors. eta vs tors. theta energy: -44.999
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: 10
=====================================
Write number: 232
Temperature: 1.150000
Total energy: -539.406412 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.406412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.802803 (E_RNA)
where:
Base-Base interactions energy: -391.875
where: short stacking energy: -158.604
Base-Backbone interact. energy: -0.001
local terms energy: -147.927285
where:
bonds (distance) C4'-P energy: -28.597
bonds (distance) P-C4' energy: -21.683
flat angles C4'-P-C4' energy: -27.195
flat angles P-C4'-P energy: -22.239
tors. eta vs tors. theta energy: -48.214
Dist. restrs. and SS energy: 0.396 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 232
Temperature: 1.200000
Total energy: -511.719259 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.719259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.910692 (E_RNA)
where:
Base-Base interactions energy: -363.145
where: short stacking energy: -141.872
Base-Backbone interact. energy: -0.102
local terms energy: -148.663818
where:
bonds (distance) C4'-P energy: -26.976
bonds (distance) P-C4' energy: -26.545
flat angles C4'-P-C4' energy: -28.337
flat angles P-C4'-P energy: -19.448
tors. eta vs tors. theta energy: -47.358
Dist. restrs. and SS energy: 0.191 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 232
Temperature: 1.250000
Total energy: -483.850226 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -483.850226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -484.297748 (E_RNA)
where:
Base-Base interactions energy: -351.831
where: short stacking energy: -118.764
Base-Backbone interact. energy: -0.019
local terms energy: -132.448216
where:
bonds (distance) C4'-P energy: -23.880
bonds (distance) P-C4' energy: -28.780
flat angles C4'-P-C4' energy: -24.585
flat angles P-C4'-P energy: -22.508
tors. eta vs tors. theta energy: -32.695
Dist. restrs. and SS energy: 0.448 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 232
Temperature: 1.300000
Total energy: -448.928257 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -448.928257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -452.448943 (E_RNA)
where:
Base-Base interactions energy: -320.297
where: short stacking energy: -122.554
Base-Backbone interact. energy: -0.960
local terms energy: -131.191383
where:
bonds (distance) C4'-P energy: -19.195
bonds (distance) P-C4' energy: -27.922
flat angles C4'-P-C4' energy: -30.419
flat angles P-C4'-P energy: -20.247
tors. eta vs tors. theta energy: -33.408
Dist. restrs. and SS energy: 3.521 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 232
Temperature: 1.350000
Total energy: -428.641836 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -428.641836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -432.211461 (E_RNA)
where:
Base-Base interactions energy: -312.734
where: short stacking energy: -118.561
Base-Backbone interact. energy: -0.297
local terms energy: -119.180688
where:
bonds (distance) C4'-P energy: -16.791
bonds (distance) P-C4' energy: -28.380
flat angles C4'-P-C4' energy: -23.514
flat angles P-C4'-P energy: -16.064
tors. eta vs tors. theta energy: -34.432
Dist. restrs. and SS energy: 3.570 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 233
Temperature: 0.900000
Total energy: -564.178985 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -564.178985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -564.308331 (E_RNA)
where:
Base-Base interactions energy: -396.216
where: short stacking energy: -154.272
Base-Backbone interact. energy: -0.003
local terms energy: -168.089782
where:
bonds (distance) C4'-P energy: -28.681
bonds (distance) P-C4' energy: -32.656
flat angles C4'-P-C4' energy: -33.425
flat angles P-C4'-P energy: -23.981
tors. eta vs tors. theta energy: -49.347
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: 6
=====================================
Write number: 233
Temperature: 0.950000
Total energy: -561.723763 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.723763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.091049 (E_RNA)
where:
Base-Base interactions energy: -389.721
where: short stacking energy: -152.586
Base-Backbone interact. energy: -0.003
local terms energy: -172.367481
where:
bonds (distance) C4'-P energy: -34.923
bonds (distance) P-C4' energy: -26.533
flat angles C4'-P-C4' energy: -35.915
flat angles P-C4'-P energy: -26.609
tors. eta vs tors. theta energy: -48.387
Dist. restrs. and SS energy: 0.367 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 233
Temperature: 1.000000
Total energy: -547.784725 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.784725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.082079 (E_RNA)
where:
Base-Base interactions energy: -391.120
where: short stacking energy: -150.159
Base-Backbone interact. energy: -0.011
local terms energy: -156.951366
where:
bonds (distance) C4'-P energy: -23.536
bonds (distance) P-C4' energy: -26.339
flat angles C4'-P-C4' energy: -32.997
flat angles P-C4'-P energy: -26.590
tors. eta vs tors. theta energy: -47.490
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: 4
=====================================
Write number: 233
Temperature: 1.050000
Total energy: -526.006523 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.006523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.494789 (E_RNA)
where:
Base-Base interactions energy: -385.804
where: short stacking energy: -151.575
Base-Backbone interact. energy: -0.676
local terms energy: -140.014715
where:
bonds (distance) C4'-P energy: -21.384
bonds (distance) P-C4' energy: -24.899
flat angles C4'-P-C4' energy: -29.233
flat angles P-C4'-P energy: -21.691
tors. eta vs tors. theta energy: -42.807
Dist. restrs. and SS energy: 0.488 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 233
Temperature: 1.100000
Total energy: -524.505930 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.505930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.748300 (E_RNA)
where:
Base-Base interactions energy: -374.417
where: short stacking energy: -147.243
Base-Backbone interact. energy: -0.019
local terms energy: -150.312347
where:
bonds (distance) C4'-P energy: -25.613
bonds (distance) P-C4' energy: -25.336
flat angles C4'-P-C4' energy: -32.695
flat angles P-C4'-P energy: -18.891
tors. eta vs tors. theta energy: -47.778
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: 10
=====================================
Write number: 233
Temperature: 1.150000
Total energy: -533.896693 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.896693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.836129 (E_RNA)
where:
Base-Base interactions energy: -371.762
where: short stacking energy: -150.699
Base-Backbone interact. energy: -0.000
local terms energy: -163.073779
where:
bonds (distance) C4'-P energy: -25.214
bonds (distance) P-C4' energy: -29.405
flat angles C4'-P-C4' energy: -33.183
flat angles P-C4'-P energy: -27.044
tors. eta vs tors. theta energy: -48.227
Dist. restrs. and SS energy: 0.939 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 233
Temperature: 1.200000
Total energy: -505.756515 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.756515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.926698 (E_RNA)
where:
Base-Base interactions energy: -363.000
where: short stacking energy: -138.821
Base-Backbone interact. energy: -0.007
local terms energy: -142.920085
where:
bonds (distance) C4'-P energy: -25.212
bonds (distance) P-C4' energy: -23.979
flat angles C4'-P-C4' energy: -30.908
flat angles P-C4'-P energy: -18.552
tors. eta vs tors. theta energy: -44.269
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: 7
=====================================
Write number: 233
Temperature: 1.250000
Total energy: -474.610256 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -474.610256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -475.253029 (E_RNA)
where:
Base-Base interactions energy: -346.073
where: short stacking energy: -134.127
Base-Backbone interact. energy: 1.016
local terms energy: -130.196050
where:
bonds (distance) C4'-P energy: -20.384
bonds (distance) P-C4' energy: -19.858
flat angles C4'-P-C4' energy: -26.767
flat angles P-C4'-P energy: -20.399
tors. eta vs tors. theta energy: -42.787
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: 233
Temperature: 1.300000
Total energy: -428.339971 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -428.339971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -430.844763 (E_RNA)
where:
Base-Base interactions energy: -309.125
where: short stacking energy: -121.048
Base-Backbone interact. energy: -0.458
local terms energy: -121.261135
where:
bonds (distance) C4'-P energy: -19.423
bonds (distance) P-C4' energy: -27.452
flat angles C4'-P-C4' energy: -27.037
flat angles P-C4'-P energy: -13.628
tors. eta vs tors. theta energy: -33.721
Dist. restrs. and SS energy: 2.505 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 233
Temperature: 1.350000
Total energy: -419.971059 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -419.971059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -426.796053 (E_RNA)
where:
Base-Base interactions energy: -312.037
where: short stacking energy: -116.311
Base-Backbone interact. energy: 1.464
local terms energy: -116.222753
where:
bonds (distance) C4'-P energy: -25.870
bonds (distance) P-C4' energy: -22.697
flat angles C4'-P-C4' energy: -26.578
flat angles P-C4'-P energy: -11.071
tors. eta vs tors. theta energy: -30.007
Dist. restrs. and SS energy: 6.825 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 234
Temperature: 0.900000
Total energy: -552.852746 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.852746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.978611 (E_RNA)
where:
Base-Base interactions energy: -401.683
where: short stacking energy: -155.167
Base-Backbone interact. energy: -0.172
local terms energy: -152.879755
where:
bonds (distance) C4'-P energy: -23.241
bonds (distance) P-C4' energy: -29.779
flat angles C4'-P-C4' energy: -30.742
flat angles P-C4'-P energy: -21.691
tors. eta vs tors. theta energy: -47.427
Dist. restrs. and SS energy: 0.126 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.756 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 234
Temperature: 0.950000
Total energy: -544.639778 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.639778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.115081 (E_RNA)
where:
Base-Base interactions energy: -385.460
where: short stacking energy: -147.591
Base-Backbone interact. energy: -0.157
local terms energy: -159.498031
where:
bonds (distance) C4'-P energy: -27.194
bonds (distance) P-C4' energy: -30.276
flat angles C4'-P-C4' energy: -28.389
flat angles P-C4'-P energy: -24.153
tors. eta vs tors. theta energy: -49.486
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: 3, replica: 9
=====================================
Write number: 234
Temperature: 1.000000
Total energy: -538.030829 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.030829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.445988 (E_RNA)
where:
Base-Base interactions energy: -383.974
where: short stacking energy: -148.413
Base-Backbone interact. energy: -0.006
local terms energy: -155.972766
where:
bonds (distance) C4'-P energy: -28.464
bonds (distance) P-C4' energy: -23.603
flat angles C4'-P-C4' energy: -31.366
flat angles P-C4'-P energy: -23.102
tors. eta vs tors. theta energy: -49.437
Dist. restrs. and SS energy: 0.415 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.507 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 234
Temperature: 1.050000
Total energy: -521.324026 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.324026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.594525 (E_RNA)
where:
Base-Base interactions energy: -381.000
where: short stacking energy: -150.166
Base-Backbone interact. energy: 0.644
local terms energy: -141.239121
where:
bonds (distance) C4'-P energy: -24.114
bonds (distance) P-C4' energy: -25.411
flat angles C4'-P-C4' energy: -26.223
flat angles P-C4'-P energy: -19.963
tors. eta vs tors. theta energy: -45.528
Dist. restrs. and SS energy: 0.270 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 234
Temperature: 1.100000
Total energy: -541.534055 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.534055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.923301 (E_RNA)
where:
Base-Base interactions energy: -396.948
where: short stacking energy: -151.328
Base-Backbone interact. energy: -0.001
local terms energy: -144.974441
where:
bonds (distance) C4'-P energy: -20.016
bonds (distance) P-C4' energy: -29.309
flat angles C4'-P-C4' energy: -30.969
flat angles P-C4'-P energy: -17.703
tors. eta vs tors. theta energy: -46.977
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: 2
=====================================
Write number: 234
Temperature: 1.150000
Total energy: -516.352389 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.352389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.466244 (E_RNA)
where:
Base-Base interactions energy: -365.110
where: short stacking energy: -139.631
Base-Backbone interact. energy: -0.010
local terms energy: -151.346622
where:
bonds (distance) C4'-P energy: -24.765
bonds (distance) P-C4' energy: -25.123
flat angles C4'-P-C4' energy: -33.349
flat angles P-C4'-P energy: -22.911
tors. eta vs tors. theta energy: -45.198
Dist. restrs. and SS energy: 0.114 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 234
Temperature: 1.200000
Total energy: -515.013047 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.013047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.474850 (E_RNA)
where:
Base-Base interactions energy: -368.282
where: short stacking energy: -135.014
Base-Backbone interact. energy: -0.416
local terms energy: -149.230037
where:
bonds (distance) C4'-P energy: -25.766
bonds (distance) P-C4' energy: -24.920
flat angles C4'-P-C4' energy: -32.501
flat angles P-C4'-P energy: -21.868
tors. eta vs tors. theta energy: -44.175
Dist. restrs. and SS energy: 0.462 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.453 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 234
Temperature: 1.250000
Total energy: -478.512873 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -478.512873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -479.774521 (E_RNA)
where:
Base-Base interactions energy: -345.294
where: short stacking energy: -123.632
Base-Backbone interact. energy: 2.877
local terms energy: -137.357906
where:
bonds (distance) C4'-P energy: -25.622
bonds (distance) P-C4' energy: -28.230
flat angles C4'-P-C4' energy: -24.292
flat angles P-C4'-P energy: -21.870
tors. eta vs tors. theta energy: -37.343
Dist. restrs. and SS energy: 1.262 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 234
Temperature: 1.300000
Total energy: -446.193699 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -446.193699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -447.470661 (E_RNA)
where:
Base-Base interactions energy: -321.237
where: short stacking energy: -123.368
Base-Backbone interact. energy: -0.101
local terms energy: -126.969553
where:
bonds (distance) C4'-P energy: -20.563
bonds (distance) P-C4' energy: -25.550
flat angles C4'-P-C4' energy: -24.541
flat angles P-C4'-P energy: -22.282
tors. eta vs tors. theta energy: -34.034
Dist. restrs. and SS energy: 1.277 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.836 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 234
Temperature: 1.350000
Total energy: -438.568524 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -438.568524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -440.329624 (E_RNA)
where:
Base-Base interactions energy: -337.041
where: short stacking energy: -113.573
Base-Backbone interact. energy: 0.588
local terms energy: -103.877161
where:
bonds (distance) C4'-P energy: -29.512
bonds (distance) P-C4' energy: -10.584
flat angles C4'-P-C4' energy: -25.833
flat angles P-C4'-P energy: -5.387
tors. eta vs tors. theta energy: -32.561
Dist. restrs. and SS energy: 1.761 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 235
Temperature: 0.900000
Total energy: -560.391744 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.391744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.556017 (E_RNA)
where:
Base-Base interactions energy: -398.885
where: short stacking energy: -159.090
Base-Backbone interact. energy: -0.005
local terms energy: -162.111213
where:
bonds (distance) C4'-P energy: -26.797
bonds (distance) P-C4' energy: -28.896
flat angles C4'-P-C4' energy: -35.434
flat angles P-C4'-P energy: -22.673
tors. eta vs tors. theta energy: -48.311
Dist. restrs. and SS energy: 0.164 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.445 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 235
Temperature: 0.950000
Total energy: -548.261492 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.261492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.478350 (E_RNA)
where:
Base-Base interactions energy: -387.178
where: short stacking energy: -154.599
Base-Backbone interact. energy: -0.207
local terms energy: -161.093228
where:
bonds (distance) C4'-P energy: -23.113
bonds (distance) P-C4' energy: -30.996
flat angles C4'-P-C4' energy: -34.371
flat angles P-C4'-P energy: -27.007
tors. eta vs tors. theta energy: -45.606
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: 1
=====================================
Write number: 235
Temperature: 1.000000
Total energy: -545.769706 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.769706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.439062 (E_RNA)
where:
Base-Base interactions energy: -391.828
where: short stacking energy: -153.873
Base-Backbone interact. energy: -0.086
local terms energy: -154.524780
where:
bonds (distance) C4'-P energy: -30.994
bonds (distance) P-C4' energy: -29.746
flat angles C4'-P-C4' energy: -29.882
flat angles P-C4'-P energy: -18.955
tors. eta vs tors. theta energy: -44.949
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: 10
=====================================
Write number: 235
Temperature: 1.050000
Total energy: -543.162551 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.162551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.417270 (E_RNA)
where:
Base-Base interactions energy: -382.791
where: short stacking energy: -150.289
Base-Backbone interact. energy: -0.001
local terms energy: -160.625396
where:
bonds (distance) C4'-P energy: -24.132
bonds (distance) P-C4' energy: -34.331
flat angles C4'-P-C4' energy: -31.117
flat angles P-C4'-P energy: -24.061
tors. eta vs tors. theta energy: -46.984
Dist. restrs. and SS energy: 0.255 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 235
Temperature: 1.100000
Total energy: -524.305695 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.305695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.710439 (E_RNA)
where:
Base-Base interactions energy: -372.985
where: short stacking energy: -145.130
Base-Backbone interact. energy: -0.006
local terms energy: -151.719692
where:
bonds (distance) C4'-P energy: -27.193
bonds (distance) P-C4' energy: -31.618
flat angles C4'-P-C4' energy: -27.217
flat angles P-C4'-P energy: -18.121
tors. eta vs tors. theta energy: -47.571
Dist. restrs. and SS energy: 0.405 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 235
Temperature: 1.150000
Total energy: -517.478586 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.478586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.794422 (E_RNA)
where:
Base-Base interactions energy: -380.588
where: short stacking energy: -151.687
Base-Backbone interact. energy: -0.004
local terms energy: -137.202581
where:
bonds (distance) C4'-P energy: -18.736
bonds (distance) P-C4' energy: -28.195
flat angles C4'-P-C4' energy: -27.466
flat angles P-C4'-P energy: -17.618
tors. eta vs tors. theta energy: -45.187
Dist. restrs. and SS energy: 0.316 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 235
Temperature: 1.200000
Total energy: -510.500151 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.500151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.878775 (E_RNA)
where:
Base-Base interactions energy: -366.615
where: short stacking energy: -141.568
Base-Backbone interact. energy: -0.062
local terms energy: -144.201320
where:
bonds (distance) C4'-P energy: -26.380
bonds (distance) P-C4' energy: -29.107
flat angles C4'-P-C4' energy: -26.291
flat angles P-C4'-P energy: -21.531
tors. eta vs tors. theta energy: -40.891
Dist. restrs. and SS energy: 0.379 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 235
Temperature: 1.250000
Total energy: -442.700224 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -442.700224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -443.533787 (E_RNA)
where:
Base-Base interactions energy: -330.660
where: short stacking energy: -117.210
Base-Backbone interact. energy: -0.547
local terms energy: -112.327568
where:
bonds (distance) C4'-P energy: -21.594
bonds (distance) P-C4' energy: -17.544
flat angles C4'-P-C4' energy: -22.796
flat angles P-C4'-P energy: -15.361
tors. eta vs tors. theta energy: -35.032
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: 9, replica: 7
=====================================
Write number: 235
Temperature: 1.300000
Total energy: -448.516107 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -448.516107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -450.297393 (E_RNA)
where:
Base-Base interactions energy: -324.696
where: short stacking energy: -119.558
Base-Backbone interact. energy: 0.637
local terms energy: -126.238028
where:
bonds (distance) C4'-P energy: -21.236
bonds (distance) P-C4' energy: -24.112
flat angles C4'-P-C4' energy: -25.992
flat angles P-C4'-P energy: -17.808
tors. eta vs tors. theta energy: -37.091
Dist. restrs. and SS energy: 1.781 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 235
Temperature: 1.350000
Total energy: -419.974195 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -419.974195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -423.225874 (E_RNA)
where:
Base-Base interactions energy: -304.974
where: short stacking energy: -114.082
Base-Backbone interact. energy: 0.104
local terms energy: -118.355539
where:
bonds (distance) C4'-P energy: -20.824
bonds (distance) P-C4' energy: -20.165
flat angles C4'-P-C4' energy: -28.342
flat angles P-C4'-P energy: -12.185
tors. eta vs tors. theta energy: -36.840
Dist. restrs. and SS energy: 3.252 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 236
Temperature: 0.900000
Total energy: -562.776823 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.776823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.053343 (E_RNA)
where:
Base-Base interactions energy: -394.268
where: short stacking energy: -154.941
Base-Backbone interact. energy: 0.481
local terms energy: -169.265882
where:
bonds (distance) C4'-P energy: -31.385
bonds (distance) P-C4' energy: -32.771
flat angles C4'-P-C4' energy: -34.627
flat angles P-C4'-P energy: -19.989
tors. eta vs tors. theta energy: -50.493
Dist. restrs. and SS energy: 0.277 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 236
Temperature: 0.950000
Total energy: -535.894356 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.894356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.067088 (E_RNA)
where:
Base-Base interactions energy: -387.296
where: short stacking energy: -150.065
Base-Backbone interact. energy: -0.179
local terms energy: -150.768938
where:
bonds (distance) C4'-P energy: -28.517
bonds (distance) P-C4' energy: -25.549
flat angles C4'-P-C4' energy: -27.570
flat angles P-C4'-P energy: -23.281
tors. eta vs tors. theta energy: -45.852
Dist. restrs. and SS energy: 0.173 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.178 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 236
Temperature: 1.000000
Total energy: -550.743478 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.743478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.165665 (E_RNA)
where:
Base-Base interactions energy: -386.997
where: short stacking energy: -150.881
Base-Backbone interact. energy: -0.009
local terms energy: -164.159358
where:
bonds (distance) C4'-P energy: -26.890
bonds (distance) P-C4' energy: -29.212
flat angles C4'-P-C4' energy: -31.121
flat angles P-C4'-P energy: -26.121
tors. eta vs tors. theta energy: -50.815
Dist. restrs. and SS energy: 0.422 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 236
Temperature: 1.050000
Total energy: -540.208430 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.208430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.450434 (E_RNA)
where:
Base-Base interactions energy: -397.968
where: short stacking energy: -155.299
Base-Backbone interact. energy: -0.010
local terms energy: -142.471972
where:
bonds (distance) C4'-P energy: -15.375
bonds (distance) P-C4' energy: -22.830
flat angles C4'-P-C4' energy: -31.290
flat angles P-C4'-P energy: -25.898
tors. eta vs tors. theta energy: -47.079
Dist. restrs. and SS energy: 0.242 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 236
Temperature: 1.100000
Total energy: -526.846436 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.846436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.183967 (E_RNA)
where:
Base-Base interactions energy: -376.384
where: short stacking energy: -146.897
Base-Backbone interact. energy: -0.002
local terms energy: -151.113509
where:
bonds (distance) C4'-P energy: -20.427
bonds (distance) P-C4' energy: -24.565
flat angles C4'-P-C4' energy: -34.386
flat angles P-C4'-P energy: -26.616
tors. eta vs tors. theta energy: -45.119
Dist. restrs. and SS energy: 0.338 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.316 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 236
Temperature: 1.150000
Total energy: -520.381320 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.381320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.805398 (E_RNA)
where:
Base-Base interactions energy: -376.328
where: short stacking energy: -150.481
Base-Backbone interact. energy: -0.006
local terms energy: -144.471154
where:
bonds (distance) C4'-P energy: -22.799
bonds (distance) P-C4' energy: -24.701
flat angles C4'-P-C4' energy: -25.590
flat angles P-C4'-P energy: -23.726
tors. eta vs tors. theta energy: -47.656
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: 236
Temperature: 1.200000
Total energy: -507.581148 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.581148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.896071 (E_RNA)
where:
Base-Base interactions energy: -369.489
where: short stacking energy: -140.573
Base-Backbone interact. energy: -0.063
local terms energy: -138.344753
where:
bonds (distance) C4'-P energy: -17.850
bonds (distance) P-C4' energy: -29.133
flat angles C4'-P-C4' energy: -32.438
flat angles P-C4'-P energy: -17.352
tors. eta vs tors. theta energy: -41.571
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: 236
Temperature: 1.250000
Total energy: -458.404982 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -458.404982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -460.467525 (E_RNA)
where:
Base-Base interactions energy: -330.531
where: short stacking energy: -128.304
Base-Backbone interact. energy: 1.534
local terms energy: -131.469945
where:
bonds (distance) C4'-P energy: -28.768
bonds (distance) P-C4' energy: -21.020
flat angles C4'-P-C4' energy: -27.105
flat angles P-C4'-P energy: -17.512
tors. eta vs tors. theta energy: -37.065
Dist. restrs. and SS energy: 2.063 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 236
Temperature: 1.300000
Total energy: -463.265033 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -463.265033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -467.012636 (E_RNA)
where:
Base-Base interactions energy: -333.397
where: short stacking energy: -130.812
Base-Backbone interact. energy: 0.245
local terms energy: -133.860257
where:
bonds (distance) C4'-P energy: -20.561
bonds (distance) P-C4' energy: -29.732
flat angles C4'-P-C4' energy: -26.181
flat angles P-C4'-P energy: -20.588
tors. eta vs tors. theta energy: -36.798
Dist. restrs. and SS energy: 3.748 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 236
Temperature: 1.350000
Total energy: -420.213265 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -420.213265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -422.295380 (E_RNA)
where:
Base-Base interactions energy: -313.352
where: short stacking energy: -110.327
Base-Backbone interact. energy: 0.209
local terms energy: -109.429677
where:
bonds (distance) C4'-P energy: -19.025
bonds (distance) P-C4' energy: -29.498
flat angles C4'-P-C4' energy: -17.491
flat angles P-C4'-P energy: -14.974
tors. eta vs tors. theta energy: -28.441
Dist. restrs. and SS energy: 2.082 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.277 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 237
Temperature: 0.900000
Total energy: -557.814005 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.814005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.906075 (E_RNA)
where:
Base-Base interactions energy: -404.525
where: short stacking energy: -157.236
Base-Backbone interact. energy: -0.139
local terms energy: -155.477497
where:
bonds (distance) C4'-P energy: -29.386
bonds (distance) P-C4' energy: -31.759
flat angles C4'-P-C4' energy: -25.889
flat angles P-C4'-P energy: -19.326
tors. eta vs tors. theta energy: -49.118
Dist. restrs. and SS energy: 0.092 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.235 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 237
Temperature: 0.950000
Total energy: -543.958190 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.958190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.351923 (E_RNA)
where:
Base-Base interactions energy: -394.078
where: short stacking energy: -157.743
Base-Backbone interact. energy: -0.073
local terms energy: -153.060103
where:
bonds (distance) C4'-P energy: -29.149
bonds (distance) P-C4' energy: -25.346
flat angles C4'-P-C4' energy: -30.769
flat angles P-C4'-P energy: -20.649
tors. eta vs tors. theta energy: -47.147
Dist. restrs. and SS energy: 0.394 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.859 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 237
Temperature: 1.000000
Total energy: -552.170232 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.170232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.309873 (E_RNA)
where:
Base-Base interactions energy: -386.952
where: short stacking energy: -154.189
Base-Backbone interact. energy: -0.157
local terms energy: -165.799691
where:
bonds (distance) C4'-P energy: -29.795
bonds (distance) P-C4' energy: -25.620
flat angles C4'-P-C4' energy: -33.423
flat angles P-C4'-P energy: -28.116
tors. eta vs tors. theta energy: -48.846
Dist. restrs. and SS energy: 0.140 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.599 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 237
Temperature: 1.050000
Total energy: -534.555369 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.555369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.944491 (E_RNA)
where:
Base-Base interactions energy: -385.069
where: short stacking energy: -154.348
Base-Backbone interact. energy: -0.003
local terms energy: -152.258559
where:
bonds (distance) C4'-P energy: -20.641
bonds (distance) P-C4' energy: -25.997
flat angles C4'-P-C4' energy: -33.290
flat angles P-C4'-P energy: -23.720
tors. eta vs tors. theta energy: -48.611
Dist. restrs. and SS energy: 0.389 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.387 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 237
Temperature: 1.100000
Total energy: -526.018606 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.018606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.510795 (E_RNA)
where:
Base-Base interactions energy: -375.587
where: short stacking energy: -146.112
Base-Backbone interact. energy: -0.004
local terms energy: -150.919603
where:
bonds (distance) C4'-P energy: -25.149
bonds (distance) P-C4' energy: -31.945
flat angles C4'-P-C4' energy: -24.530
flat angles P-C4'-P energy: -22.952
tors. eta vs tors. theta energy: -46.344
Dist. restrs. and SS energy: 0.492 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 237
Temperature: 1.150000
Total energy: -521.473916 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.473916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.670561 (E_RNA)
where:
Base-Base interactions energy: -380.880
where: short stacking energy: -145.549
Base-Backbone interact. energy: -0.149
local terms energy: -140.928332
where:
bonds (distance) C4'-P energy: -23.940
bonds (distance) P-C4' energy: -27.039
flat angles C4'-P-C4' energy: -26.679
flat angles P-C4'-P energy: -19.239
tors. eta vs tors. theta energy: -44.032
Dist. restrs. and SS energy: 0.197 (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: 4
=====================================
Write number: 237
Temperature: 1.200000
Total energy: -512.831058 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.831058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.046250 (E_RNA)
where:
Base-Base interactions energy: -362.345
where: short stacking energy: -139.538
Base-Backbone interact. energy: -0.004
local terms energy: -150.697322
where:
bonds (distance) C4'-P energy: -25.498
bonds (distance) P-C4' energy: -29.534
flat angles C4'-P-C4' energy: -27.454
flat angles P-C4'-P energy: -23.379
tors. eta vs tors. theta energy: -44.832
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: 8, replica: 7
=====================================
Write number: 237
Temperature: 1.250000
Total energy: -463.122275 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -463.122275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -465.027004 (E_RNA)
where:
Base-Base interactions energy: -340.745
where: short stacking energy: -126.822
Base-Backbone interact. energy: 0.466
local terms energy: -124.747855
where:
bonds (distance) C4'-P energy: -24.554
bonds (distance) P-C4' energy: -19.824
flat angles C4'-P-C4' energy: -24.128
flat angles P-C4'-P energy: -20.802
tors. eta vs tors. theta energy: -35.440
Dist. restrs. and SS energy: 1.905 (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: 3
=====================================
Write number: 237
Temperature: 1.300000
Total energy: -462.292388 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -462.292388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -462.680821 (E_RNA)
where:
Base-Base interactions energy: -339.508
where: short stacking energy: -119.761
Base-Backbone interact. energy: 2.487
local terms energy: -125.659940
where:
bonds (distance) C4'-P energy: -13.715
bonds (distance) P-C4' energy: -28.352
flat angles C4'-P-C4' energy: -28.873
flat angles P-C4'-P energy: -17.718
tors. eta vs tors. theta energy: -37.002
Dist. restrs. and SS energy: 0.388 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 237
Temperature: 1.350000
Total energy: -417.353949 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -417.353949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -419.840541 (E_RNA)
where:
Base-Base interactions energy: -302.702
where: short stacking energy: -108.442
Base-Backbone interact. energy: 0.173
local terms energy: -117.312191
where:
bonds (distance) C4'-P energy: -21.054
bonds (distance) P-C4' energy: -26.676
flat angles C4'-P-C4' energy: -23.698
flat angles P-C4'-P energy: -16.560
tors. eta vs tors. theta energy: -29.324
Dist. restrs. and SS energy: 2.487 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 238
Temperature: 0.900000
Total energy: -547.728084 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.728084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.926625 (E_RNA)
where:
Base-Base interactions energy: -394.963
where: short stacking energy: -152.979
Base-Backbone interact. energy: -0.052
local terms energy: -154.296270
where:
bonds (distance) C4'-P energy: -22.375
bonds (distance) P-C4' energy: -28.883
flat angles C4'-P-C4' energy: -36.294
flat angles P-C4'-P energy: -24.010
tors. eta vs tors. theta energy: -42.734
Dist. restrs. and SS energy: 0.199 (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: 6
=====================================
Write number: 238
Temperature: 0.950000
Total energy: -556.083701 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.083701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.755009 (E_RNA)
where:
Base-Base interactions energy: -396.283
where: short stacking energy: -157.480
Base-Backbone interact. energy: -0.043
local terms energy: -160.429952
where:
bonds (distance) C4'-P energy: -26.049
bonds (distance) P-C4' energy: -29.567
flat angles C4'-P-C4' energy: -32.695
flat angles P-C4'-P energy: -20.883
tors. eta vs tors. theta energy: -51.237
Dist. restrs. and SS energy: 0.671 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 238
Temperature: 1.000000
Total energy: -545.629584 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.629584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.813249 (E_RNA)
where:
Base-Base interactions energy: -388.587
where: short stacking energy: -150.443
Base-Backbone interact. energy: -0.001
local terms energy: -157.225171
where:
bonds (distance) C4'-P energy: -21.584
bonds (distance) P-C4' energy: -31.590
flat angles C4'-P-C4' energy: -28.672
flat angles P-C4'-P energy: -26.678
tors. eta vs tors. theta energy: -48.701
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: 10
=====================================
Write number: 238
Temperature: 1.050000
Total energy: -540.268370 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.268370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.340890 (E_RNA)
where:
Base-Base interactions energy: -384.763
where: short stacking energy: -149.678
Base-Backbone interact. energy: -0.002
local terms energy: -155.576430
where:
bonds (distance) C4'-P energy: -22.687
bonds (distance) P-C4' energy: -25.917
flat angles C4'-P-C4' energy: -34.582
flat angles P-C4'-P energy: -25.044
tors. eta vs tors. theta energy: -47.346
Dist. restrs. and SS energy: 0.073 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 238
Temperature: 1.100000
Total energy: -523.327156 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.327156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.588182 (E_RNA)
where:
Base-Base interactions energy: -379.694
where: short stacking energy: -142.126
Base-Backbone interact. energy: -0.014
local terms energy: -143.879643
where:
bonds (distance) C4'-P energy: -22.202
bonds (distance) P-C4' energy: -23.519
flat angles C4'-P-C4' energy: -29.758
flat angles P-C4'-P energy: -23.310
tors. eta vs tors. theta energy: -45.092
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: 1
=====================================
Write number: 238
Temperature: 1.150000
Total energy: -525.866925 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.866925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.934568 (E_RNA)
where:
Base-Base interactions energy: -382.891
where: short stacking energy: -143.116
Base-Backbone interact. energy: -0.050
local terms energy: -142.993599
where:
bonds (distance) C4'-P energy: -26.851
bonds (distance) P-C4' energy: -21.091
flat angles C4'-P-C4' energy: -30.117
flat angles P-C4'-P energy: -18.779
tors. eta vs tors. theta energy: -46.155
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: 7, replica: 4
=====================================
Write number: 238
Temperature: 1.200000
Total energy: -530.871325 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.871325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.978239 (E_RNA)
where:
Base-Base interactions energy: -381.550
where: short stacking energy: -152.520
Base-Backbone interact. energy: -0.020
local terms energy: -149.408410
where:
bonds (distance) C4'-P energy: -25.519
bonds (distance) P-C4' energy: -27.717
flat angles C4'-P-C4' energy: -26.827
flat angles P-C4'-P energy: -20.502
tors. eta vs tors. theta energy: -48.844
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: 7
=====================================
Write number: 238
Temperature: 1.250000
Total energy: -448.997512 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -448.997512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -451.442093 (E_RNA)
where:
Base-Base interactions energy: -327.621
where: short stacking energy: -115.620
Base-Backbone interact. energy: 2.176
local terms energy: -125.997641
where:
bonds (distance) C4'-P energy: -24.997
bonds (distance) P-C4' energy: -21.203
flat angles C4'-P-C4' energy: -24.556
flat angles P-C4'-P energy: -17.406
tors. eta vs tors. theta energy: -37.837
Dist. restrs. and SS energy: 2.445 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 238
Temperature: 1.300000
Total energy: -422.112751 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -422.112751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -422.613158 (E_RNA)
where:
Base-Base interactions energy: -316.290
where: short stacking energy: -107.788
Base-Backbone interact. energy: 0.123
local terms energy: -107.392910
where:
bonds (distance) C4'-P energy: -23.424
bonds (distance) P-C4' energy: -16.203
flat angles C4'-P-C4' energy: -21.822
flat angles P-C4'-P energy: -15.881
tors. eta vs tors. theta energy: -30.063
Dist. restrs. and SS energy: 0.500 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.947 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 238
Temperature: 1.350000
Total energy: -465.540387 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -465.540387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -466.128030 (E_RNA)
where:
Base-Base interactions energy: -342.421
where: short stacking energy: -125.615
Base-Backbone interact. energy: 3.295
local terms energy: -127.002548
where:
bonds (distance) C4'-P energy: -20.590
bonds (distance) P-C4' energy: -15.813
flat angles C4'-P-C4' energy: -29.587
flat angles P-C4'-P energy: -22.179
tors. eta vs tors. theta energy: -38.834
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: 239
Temperature: 0.900000
Total energy: -556.783247 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.783247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.837979 (E_RNA)
where:
Base-Base interactions energy: -401.701
where: short stacking energy: -158.291
Base-Backbone interact. energy: -0.001
local terms energy: -155.417210
where:
bonds (distance) C4'-P energy: -25.918
bonds (distance) P-C4' energy: -24.916
flat angles C4'-P-C4' energy: -29.678
flat angles P-C4'-P energy: -26.637
tors. eta vs tors. theta energy: -48.269
Dist. restrs. and SS energy: 0.055 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.281 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 239
Temperature: 0.950000
Total energy: -560.883351 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.883351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.236612 (E_RNA)
where:
Base-Base interactions energy: -397.366
where: short stacking energy: -154.363
Base-Backbone interact. energy: -0.002
local terms energy: -163.869307
where:
bonds (distance) C4'-P energy: -24.463
bonds (distance) P-C4' energy: -31.164
flat angles C4'-P-C4' energy: -30.710
flat angles P-C4'-P energy: -28.259
tors. eta vs tors. theta energy: -49.274
Dist. restrs. and SS energy: 0.353 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 239
Temperature: 1.000000
Total energy: -544.038819 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.038819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.281171 (E_RNA)
where:
Base-Base interactions energy: -389.078
where: short stacking energy: -155.489
Base-Backbone interact. energy: -0.002
local terms energy: -155.201670
where:
bonds (distance) C4'-P energy: -21.935
bonds (distance) P-C4' energy: -33.891
flat angles C4'-P-C4' energy: -30.856
flat angles P-C4'-P energy: -19.994
tors. eta vs tors. theta energy: -48.526
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: 10
=====================================
Write number: 239
Temperature: 1.050000
Total energy: -539.404221 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.404221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.716835 (E_RNA)
where:
Base-Base interactions energy: -375.979
where: short stacking energy: -145.405
Base-Backbone interact. energy: -0.044
local terms energy: -163.693887
where:
bonds (distance) C4'-P energy: -29.495
bonds (distance) P-C4' energy: -30.843
flat angles C4'-P-C4' energy: -32.965
flat angles P-C4'-P energy: -24.473
tors. eta vs tors. theta energy: -45.918
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: 2
=====================================
Write number: 239
Temperature: 1.100000
Total energy: -527.764108 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.764108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.036519 (E_RNA)
where:
Base-Base interactions energy: -377.790
where: short stacking energy: -145.250
Base-Backbone interact. energy: -0.012
local terms energy: -150.234436
where:
bonds (distance) C4'-P energy: -28.276
bonds (distance) P-C4' energy: -29.072
flat angles C4'-P-C4' energy: -31.793
flat angles P-C4'-P energy: -18.534
tors. eta vs tors. theta energy: -42.559
Dist. restrs. and SS energy: 0.272 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 239
Temperature: 1.150000
Total energy: -531.345474 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.345474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.409995 (E_RNA)
where:
Base-Base interactions energy: -387.723
where: short stacking energy: -153.346
Base-Backbone interact. energy: -0.005
local terms energy: -143.681155
where:
bonds (distance) C4'-P energy: -23.756
bonds (distance) P-C4' energy: -26.980
flat angles C4'-P-C4' energy: -25.070
flat angles P-C4'-P energy: -22.081
tors. eta vs tors. theta energy: -45.794
Dist. restrs. and SS energy: 0.065 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 239
Temperature: 1.200000
Total energy: -516.529012 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.529012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.976617 (E_RNA)
where:
Base-Base interactions energy: -376.257
where: short stacking energy: -139.211
Base-Backbone interact. energy: -0.002
local terms energy: -140.717042
where:
bonds (distance) C4'-P energy: -27.228
bonds (distance) P-C4' energy: -24.059
flat angles C4'-P-C4' energy: -25.326
flat angles P-C4'-P energy: -17.949
tors. eta vs tors. theta energy: -46.155
Dist. restrs. and SS energy: 0.448 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 239
Temperature: 1.250000
Total energy: -429.212939 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -429.212939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -429.990590 (E_RNA)
where:
Base-Base interactions energy: -314.858
where: short stacking energy: -110.896
Base-Backbone interact. energy: -0.227
local terms energy: -114.905636
where:
bonds (distance) C4'-P energy: -18.778
bonds (distance) P-C4' energy: -21.091
flat angles C4'-P-C4' energy: -29.959
flat angles P-C4'-P energy: -12.533
tors. eta vs tors. theta energy: -32.546
Dist. restrs. and SS energy: 0.778 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 239
Temperature: 1.300000
Total energy: -443.388231 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -443.388231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -444.756238 (E_RNA)
where:
Base-Base interactions energy: -318.154
where: short stacking energy: -116.364
Base-Backbone interact. energy: -1.111
local terms energy: -125.490793
where:
bonds (distance) C4'-P energy: -21.788
bonds (distance) P-C4' energy: -20.385
flat angles C4'-P-C4' energy: -28.182
flat angles P-C4'-P energy: -21.624
tors. eta vs tors. theta energy: -33.512
Dist. restrs. and SS energy: 1.368 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 239
Temperature: 1.350000
Total energy: -452.696147 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -452.696147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -453.715072 (E_RNA)
where:
Base-Base interactions energy: -330.065
where: short stacking energy: -121.992
Base-Backbone interact. energy: -0.274
local terms energy: -123.376695
where:
bonds (distance) C4'-P energy: -22.286
bonds (distance) P-C4' energy: -22.929
flat angles C4'-P-C4' energy: -22.181
flat angles P-C4'-P energy: -19.852
tors. eta vs tors. theta energy: -36.129
Dist. restrs. and SS energy: 1.019 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 240
Temperature: 0.900000
Total energy: -559.573769 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.573769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.818498 (E_RNA)
where:
Base-Base interactions energy: -401.942
where: short stacking energy: -160.400
Base-Backbone interact. energy: -0.007
local terms energy: -158.928931
where:
bonds (distance) C4'-P energy: -23.263
bonds (distance) P-C4' energy: -29.332
flat angles C4'-P-C4' energy: -32.011
flat angles P-C4'-P energy: -27.383
tors. eta vs tors. theta energy: -46.939
Dist. restrs. and SS energy: 0.245 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.060 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 240
Temperature: 0.950000
Total energy: -551.651536 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.651536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.099436 (E_RNA)
where:
Base-Base interactions energy: -400.609
where: short stacking energy: -155.762
Base-Backbone interact. energy: -0.000
local terms energy: -151.986204
where:
bonds (distance) C4'-P energy: -27.079
bonds (distance) P-C4' energy: -22.689
flat angles C4'-P-C4' energy: -33.276
flat angles P-C4'-P energy: -20.439
tors. eta vs tors. theta energy: -48.504
Dist. restrs. and SS energy: 0.448 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.496 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 240
Temperature: 1.000000
Total energy: -550.721177 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.721177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.106287 (E_RNA)
where:
Base-Base interactions energy: -393.290
where: short stacking energy: -155.584
Base-Backbone interact. energy: -0.002
local terms energy: -157.813458
where:
bonds (distance) C4'-P energy: -27.209
bonds (distance) P-C4' energy: -31.196
flat angles C4'-P-C4' energy: -29.467
flat angles P-C4'-P energy: -22.702
tors. eta vs tors. theta energy: -47.239
Dist. restrs. and SS energy: 0.385 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 240
Temperature: 1.050000
Total energy: -545.049266 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.049266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.426832 (E_RNA)
where:
Base-Base interactions energy: -391.603
where: short stacking energy: -155.167
Base-Backbone interact. energy: -0.001
local terms energy: -153.822774
where:
bonds (distance) C4'-P energy: -26.288
bonds (distance) P-C4' energy: -28.077
flat angles C4'-P-C4' energy: -32.952
flat angles P-C4'-P energy: -19.045
tors. eta vs tors. theta energy: -47.462
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: 1
=====================================
Write number: 240
Temperature: 1.100000
Total energy: -522.834312 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.834312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.206782 (E_RNA)
where:
Base-Base interactions energy: -376.866
where: short stacking energy: -144.220
Base-Backbone interact. energy: -0.001
local terms energy: -146.339316
where:
bonds (distance) C4'-P energy: -27.983
bonds (distance) P-C4' energy: -27.745
flat angles C4'-P-C4' energy: -26.493
flat angles P-C4'-P energy: -19.823
tors. eta vs tors. theta energy: -44.295
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: 2
=====================================
Write number: 240
Temperature: 1.150000
Total energy: -528.222175 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.222175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.386413 (E_RNA)
where:
Base-Base interactions energy: -382.736
where: short stacking energy: -147.636
Base-Backbone interact. energy: -0.216
local terms energy: -145.434803
where:
bonds (distance) C4'-P energy: -22.835
bonds (distance) P-C4' energy: -23.425
flat angles C4'-P-C4' energy: -27.893
flat angles P-C4'-P energy: -23.061
tors. eta vs tors. theta energy: -48.222
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: 4
=====================================
Write number: 240
Temperature: 1.200000
Total energy: -500.538102 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.538102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.077418 (E_RNA)
where:
Base-Base interactions energy: -363.102
where: short stacking energy: -139.236
Base-Backbone interact. energy: -0.007
local terms energy: -137.968438
where:
bonds (distance) C4'-P energy: -27.377
bonds (distance) P-C4' energy: -24.196
flat angles C4'-P-C4' energy: -26.161
flat angles P-C4'-P energy: -17.285
tors. eta vs tors. theta energy: -42.949
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: 5
=====================================
Write number: 240
Temperature: 1.250000
Total energy: -447.467494 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -447.467494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -449.267855 (E_RNA)
where:
Base-Base interactions energy: -321.190
where: short stacking energy: -124.044
Base-Backbone interact. energy: -0.777
local terms energy: -127.299960
where:
bonds (distance) C4'-P energy: -26.784
bonds (distance) P-C4' energy: -22.498
flat angles C4'-P-C4' energy: -27.297
flat angles P-C4'-P energy: -16.747
tors. eta vs tors. theta energy: -33.973
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: 9, replica: 3
=====================================
Write number: 240
Temperature: 1.300000
Total energy: -456.143133 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -456.143133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -458.765163 (E_RNA)
where:
Base-Base interactions energy: -326.112
where: short stacking energy: -126.312
Base-Backbone interact. energy: 3.409
local terms energy: -136.062659
where:
bonds (distance) C4'-P energy: -23.019
bonds (distance) P-C4' energy: -26.938
flat angles C4'-P-C4' energy: -28.968
flat angles P-C4'-P energy: -23.420
tors. eta vs tors. theta energy: -33.718
Dist. restrs. and SS energy: 2.622 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 240
Temperature: 1.350000
Total energy: -453.961739 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -453.961739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -456.156358 (E_RNA)
where:
Base-Base interactions energy: -328.801
where: short stacking energy: -120.813
Base-Backbone interact. energy: 2.268
local terms energy: -129.622503
where:
bonds (distance) C4'-P energy: -22.725
bonds (distance) P-C4' energy: -27.131
flat angles C4'-P-C4' energy: -33.106
flat angles P-C4'-P energy: -14.522
tors. eta vs tors. theta energy: -32.138
Dist. restrs. and SS energy: 2.195 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 241
Temperature: 0.900000
Total energy: -557.756446 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.756446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.144235 (E_RNA)
where:
Base-Base interactions energy: -397.464
where: short stacking energy: -160.451
Base-Backbone interact. energy: -0.650
local terms energy: -160.030235
where:
bonds (distance) C4'-P energy: -20.592
bonds (distance) P-C4' energy: -30.687
flat angles C4'-P-C4' energy: -35.203
flat angles P-C4'-P energy: -24.849
tors. eta vs tors. theta energy: -48.700
Dist. restrs. and SS energy: 0.388 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 241
Temperature: 0.950000
Total energy: -548.178734 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.178734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.202566 (E_RNA)
where:
Base-Base interactions energy: -388.485
where: short stacking energy: -150.358
Base-Backbone interact. energy: -0.058
local terms energy: -161.009072
where:
bonds (distance) C4'-P energy: -25.002
bonds (distance) P-C4' energy: -28.461
flat angles C4'-P-C4' energy: -33.800
flat angles P-C4'-P energy: -25.509
tors. eta vs tors. theta energy: -48.237
Dist. restrs. and SS energy: 0.024 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.349 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 241
Temperature: 1.000000
Total energy: -540.944690 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.944690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.227124 (E_RNA)
where:
Base-Base interactions energy: -392.527
where: short stacking energy: -152.879
Base-Backbone interact. energy: -0.002
local terms energy: -148.697915
where:
bonds (distance) C4'-P energy: -25.817
bonds (distance) P-C4' energy: -23.987
flat angles C4'-P-C4' energy: -26.489
flat angles P-C4'-P energy: -24.594
tors. eta vs tors. theta energy: -47.811
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: 1
=====================================
Write number: 241
Temperature: 1.050000
Total energy: -535.106627 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.106627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.436537 (E_RNA)
where:
Base-Base interactions energy: -386.516
where: short stacking energy: -156.919
Base-Backbone interact. energy: -0.001
local terms energy: -148.919955
where:
bonds (distance) C4'-P energy: -23.780
bonds (distance) P-C4' energy: -25.121
flat angles C4'-P-C4' energy: -31.018
flat angles P-C4'-P energy: -21.388
tors. eta vs tors. theta energy: -47.613
Dist. restrs. and SS energy: 0.330 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 241
Temperature: 1.100000
Total energy: -531.037419 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.037419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.305129 (E_RNA)
where:
Base-Base interactions energy: -378.938
where: short stacking energy: -146.512
Base-Backbone interact. energy: -0.021
local terms energy: -152.621860
where:
bonds (distance) C4'-P energy: -24.008
bonds (distance) P-C4' energy: -31.720
flat angles C4'-P-C4' energy: -29.841
flat angles P-C4'-P energy: -18.341
tors. eta vs tors. theta energy: -48.711
Dist. restrs. and SS energy: 0.268 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.276 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 241
Temperature: 1.150000
Total energy: -520.856501 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.856501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.486302 (E_RNA)
where:
Base-Base interactions energy: -374.706
where: short stacking energy: -148.853
Base-Backbone interact. energy: 1.100
local terms energy: -147.880464
where:
bonds (distance) C4'-P energy: -25.291
bonds (distance) P-C4' energy: -29.145
flat angles C4'-P-C4' energy: -30.468
flat angles P-C4'-P energy: -16.685
tors. eta vs tors. theta energy: -46.291
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: 2
=====================================
Write number: 241
Temperature: 1.200000
Total energy: -506.339807 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.339807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.721878 (E_RNA)
where:
Base-Base interactions energy: -370.618
where: short stacking energy: -140.300
Base-Backbone interact. energy: -0.007
local terms energy: -136.096049
where:
bonds (distance) C4'-P energy: -18.583
bonds (distance) P-C4' energy: -24.340
flat angles C4'-P-C4' energy: -27.023
flat angles P-C4'-P energy: -24.402
tors. eta vs tors. theta energy: -41.747
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: 3
=====================================
Write number: 241
Temperature: 1.250000
Total energy: -469.703086 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -469.703086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -470.012406 (E_RNA)
where:
Base-Base interactions energy: -346.913
where: short stacking energy: -129.478
Base-Backbone interact. energy: 6.638
local terms energy: -129.737914
where:
bonds (distance) C4'-P energy: -26.050
bonds (distance) P-C4' energy: -26.149
flat angles C4'-P-C4' energy: -24.205
flat angles P-C4'-P energy: -19.733
tors. eta vs tors. theta energy: -33.601
Dist. restrs. and SS energy: 0.309 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 241
Temperature: 1.300000
Total energy: -461.055247 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -461.055247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -462.496699 (E_RNA)
where:
Base-Base interactions energy: -332.907
where: short stacking energy: -115.206
Base-Backbone interact. energy: 0.750
local terms energy: -130.340332
where:
bonds (distance) C4'-P energy: -12.782
bonds (distance) P-C4' energy: -31.920
flat angles C4'-P-C4' energy: -28.628
flat angles P-C4'-P energy: -22.866
tors. eta vs tors. theta energy: -34.146
Dist. restrs. and SS energy: 1.441 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 241
Temperature: 1.350000
Total energy: -451.007971 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -451.007971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -455.503211 (E_RNA)
where:
Base-Base interactions energy: -324.069
where: short stacking energy: -124.119
Base-Backbone interact. energy: 0.149
local terms energy: -131.582964
where:
bonds (distance) C4'-P energy: -28.411
bonds (distance) P-C4' energy: -17.009
flat angles C4'-P-C4' energy: -29.150
flat angles P-C4'-P energy: -19.579
tors. eta vs tors. theta energy: -37.434
Dist. restrs. and SS energy: 4.495 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 242
Temperature: 0.900000
Total energy: -555.463571 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.463571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.652807 (E_RNA)
where:
Base-Base interactions energy: -397.219
where: short stacking energy: -154.700
Base-Backbone interact. energy: -0.258
local terms energy: -158.176104
where:
bonds (distance) C4'-P energy: -26.194
bonds (distance) P-C4' energy: -30.961
flat angles C4'-P-C4' energy: -27.372
flat angles P-C4'-P energy: -23.831
tors. eta vs tors. theta energy: -49.819
Dist. restrs. and SS energy: 0.189 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 242
Temperature: 0.950000
Total energy: -547.261986 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.261986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.314309 (E_RNA)
where:
Base-Base interactions energy: -390.088
where: short stacking energy: -150.780
Base-Backbone interact. energy: -0.123
local terms energy: -157.142867
where:
bonds (distance) C4'-P energy: -23.632
bonds (distance) P-C4' energy: -25.662
flat angles C4'-P-C4' energy: -34.264
flat angles P-C4'-P energy: -26.352
tors. eta vs tors. theta energy: -47.234
Dist. restrs. and SS energy: 0.052 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.039 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 242
Temperature: 1.000000
Total energy: -546.372458 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.372458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.557362 (E_RNA)
where:
Base-Base interactions energy: -383.417
where: short stacking energy: -146.586
Base-Backbone interact. energy: -0.000
local terms energy: -163.263072
where:
bonds (distance) C4'-P energy: -23.618
bonds (distance) P-C4' energy: -29.997
flat angles C4'-P-C4' energy: -32.668
flat angles P-C4'-P energy: -25.746
tors. eta vs tors. theta energy: -51.234
Dist. restrs. and SS energy: 0.185 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.123 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 242
Temperature: 1.050000
Total energy: -536.154203 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.154203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.463124 (E_RNA)
where:
Base-Base interactions energy: -381.680
where: short stacking energy: -152.712
Base-Backbone interact. energy: -0.167
local terms energy: -154.616207
where:
bonds (distance) C4'-P energy: -22.374
bonds (distance) P-C4' energy: -30.288
flat angles C4'-P-C4' energy: -32.013
flat angles P-C4'-P energy: -22.363
tors. eta vs tors. theta energy: -47.578
Dist. restrs. and SS energy: 0.309 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 242
Temperature: 1.100000
Total energy: -532.418686 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.418686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.708744 (E_RNA)
where:
Base-Base interactions energy: -384.073
where: short stacking energy: -154.537
Base-Backbone interact. energy: -0.303
local terms energy: -148.332909
where:
bonds (distance) C4'-P energy: -21.111
bonds (distance) P-C4' energy: -23.243
flat angles C4'-P-C4' energy: -34.801
flat angles P-C4'-P energy: -22.685
tors. eta vs tors. theta energy: -46.492
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: 10
=====================================
Write number: 242
Temperature: 1.150000
Total energy: -522.289715 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.289715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.850414 (E_RNA)
where:
Base-Base interactions energy: -374.469
where: short stacking energy: -151.071
Base-Backbone interact. energy: 1.163
local terms energy: -149.544348
where:
bonds (distance) C4'-P energy: -27.138
bonds (distance) P-C4' energy: -22.373
flat angles C4'-P-C4' energy: -28.086
flat angles P-C4'-P energy: -27.901
tors. eta vs tors. theta energy: -44.047
Dist. restrs. and SS energy: 0.561 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 242
Temperature: 1.200000
Total energy: -514.887870 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.887870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.376304 (E_RNA)
where:
Base-Base interactions energy: -364.686
where: short stacking energy: -141.072
Base-Backbone interact. energy: -0.004
local terms energy: -150.686430
where:
bonds (distance) C4'-P energy: -23.381
bonds (distance) P-C4' energy: -31.263
flat angles C4'-P-C4' energy: -31.069
flat angles P-C4'-P energy: -20.344
tors. eta vs tors. theta energy: -44.629
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: 8, replica: 3
=====================================
Write number: 242
Temperature: 1.250000
Total energy: -473.459249 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -473.459249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -473.830900 (E_RNA)
where:
Base-Base interactions energy: -350.017
where: short stacking energy: -123.863
Base-Backbone interact. energy: 2.355
local terms energy: -126.490725
where:
bonds (distance) C4'-P energy: -21.842
bonds (distance) P-C4' energy: -25.314
flat angles C4'-P-C4' energy: -26.238
flat angles P-C4'-P energy: -21.134
tors. eta vs tors. theta energy: -31.963
Dist. restrs. and SS energy: 0.372 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.321 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 242
Temperature: 1.300000
Total energy: -466.334803 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -466.334803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -467.080553 (E_RNA)
where:
Base-Base interactions energy: -346.730
where: short stacking energy: -131.179
Base-Backbone interact. energy: -0.515
local terms energy: -119.836332
where:
bonds (distance) C4'-P energy: -14.454
bonds (distance) P-C4' energy: -26.896
flat angles C4'-P-C4' energy: -25.908
flat angles P-C4'-P energy: -18.000
tors. eta vs tors. theta energy: -34.579
Dist. restrs. and SS energy: 0.746 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 242
Temperature: 1.350000
Total energy: -412.684397 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -412.684397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -415.487431 (E_RNA)
where:
Base-Base interactions energy: -290.325
where: short stacking energy: -98.543
Base-Backbone interact. energy: -0.115
local terms energy: -125.047175
where:
bonds (distance) C4'-P energy: -19.635
bonds (distance) P-C4' energy: -24.758
flat angles C4'-P-C4' energy: -24.421
flat angles P-C4'-P energy: -20.413
tors. eta vs tors. theta energy: -35.820
Dist. restrs. and SS energy: 2.803 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 243
Temperature: 0.900000
Total energy: -570.495180 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -570.495180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -570.879786 (E_RNA)
where:
Base-Base interactions energy: -402.376
where: short stacking energy: -156.811
Base-Backbone interact. energy: -0.000
local terms energy: -168.575306
where:
bonds (distance) C4'-P energy: -27.448
bonds (distance) P-C4' energy: -29.658
flat angles C4'-P-C4' energy: -32.992
flat angles P-C4'-P energy: -28.884
tors. eta vs tors. theta energy: -49.594
Dist. restrs. and SS energy: 0.385 (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: 8
=====================================
Write number: 243
Temperature: 0.950000
Total energy: -545.259922 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.259922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.719846 (E_RNA)
where:
Base-Base interactions energy: -391.778
where: short stacking energy: -151.720
Base-Backbone interact. energy: -0.291
local terms energy: -153.651272
where:
bonds (distance) C4'-P energy: -26.496
bonds (distance) P-C4' energy: -29.414
flat angles C4'-P-C4' energy: -28.545
flat angles P-C4'-P energy: -22.641
tors. eta vs tors. theta energy: -46.556
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: 6
=====================================
Write number: 243
Temperature: 1.000000
Total energy: -553.988321 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.988321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.508039 (E_RNA)
where:
Base-Base interactions energy: -393.634
where: short stacking energy: -161.477
Base-Backbone interact. energy: -0.001
local terms energy: -160.872959
where:
bonds (distance) C4'-P energy: -26.574
bonds (distance) P-C4' energy: -28.847
flat angles C4'-P-C4' energy: -33.158
flat angles P-C4'-P energy: -23.399
tors. eta vs tors. theta energy: -48.896
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: 4, replica: 4
=====================================
Write number: 243
Temperature: 1.050000
Total energy: -531.534059 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.534059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.646593 (E_RNA)
where:
Base-Base interactions energy: -380.743
where: short stacking energy: -146.126
Base-Backbone interact. energy: -0.093
local terms energy: -150.810892
where:
bonds (distance) C4'-P energy: -25.903
bonds (distance) P-C4' energy: -30.299
flat angles C4'-P-C4' energy: -27.226
flat angles P-C4'-P energy: -23.170
tors. eta vs tors. theta energy: -44.213
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: 5, replica: 1
=====================================
Write number: 243
Temperature: 1.100000
Total energy: -529.623960 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.623960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.829616 (E_RNA)
where:
Base-Base interactions energy: -383.385
where: short stacking energy: -145.903
Base-Backbone interact. energy: -0.123
local terms energy: -146.321945
where:
bonds (distance) C4'-P energy: -26.173
bonds (distance) P-C4' energy: -17.855
flat angles C4'-P-C4' energy: -31.559
flat angles P-C4'-P energy: -24.084
tors. eta vs tors. theta energy: -46.650
Dist. restrs. and SS energy: 0.206 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 243
Temperature: 1.150000
Total energy: -526.808509 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.808509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.595193 (E_RNA)
where:
Base-Base interactions energy: -376.019
where: short stacking energy: -144.773
Base-Backbone interact. energy: -0.003
local terms energy: -151.572946
where:
bonds (distance) C4'-P energy: -26.483
bonds (distance) P-C4' energy: -27.085
flat angles C4'-P-C4' energy: -27.922
flat angles P-C4'-P energy: -23.208
tors. eta vs tors. theta energy: -46.875
Dist. restrs. and SS energy: 0.787 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 243
Temperature: 1.200000
Total energy: -516.368841 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.368841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.821566 (E_RNA)
where:
Base-Base interactions energy: -375.833
where: short stacking energy: -147.106
Base-Backbone interact. energy: -0.103
local terms energy: -140.885562
where:
bonds (distance) C4'-P energy: -26.964
bonds (distance) P-C4' energy: -24.191
flat angles C4'-P-C4' energy: -25.074
flat angles P-C4'-P energy: -19.827
tors. eta vs tors. theta energy: -44.829
Dist. restrs. and SS energy: 0.453 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 243
Temperature: 1.250000
Total energy: -472.505000 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -472.505000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -473.466053 (E_RNA)
where:
Base-Base interactions energy: -337.909
where: short stacking energy: -124.113
Base-Backbone interact. energy: 1.972
local terms energy: -137.529340
where:
bonds (distance) C4'-P energy: -22.169
bonds (distance) P-C4' energy: -30.745
flat angles C4'-P-C4' energy: -33.627
flat angles P-C4'-P energy: -18.248
tors. eta vs tors. theta energy: -32.741
Dist. restrs. and SS energy: 0.961 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 243
Temperature: 1.300000
Total energy: -449.121601 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -449.121601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -455.806917 (E_RNA)
where:
Base-Base interactions energy: -329.222
where: short stacking energy: -122.086
Base-Backbone interact. energy: -0.795
local terms energy: -125.789539
where:
bonds (distance) C4'-P energy: -27.038
bonds (distance) P-C4' energy: -23.248
flat angles C4'-P-C4' energy: -26.258
flat angles P-C4'-P energy: -15.492
tors. eta vs tors. theta energy: -33.753
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: 10, replica: 5
=====================================
Write number: 243
Temperature: 1.350000
Total energy: -394.414231 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -394.414231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -400.879127 (E_RNA)
where:
Base-Base interactions energy: -283.446
where: short stacking energy: -100.891
Base-Backbone interact. energy: 0.695
local terms energy: -118.127891
where:
bonds (distance) C4'-P energy: -18.103
bonds (distance) P-C4' energy: -23.034
flat angles C4'-P-C4' energy: -28.280
flat angles P-C4'-P energy: -17.642
tors. eta vs tors. theta energy: -31.069
Dist. restrs. and SS energy: 6.465 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 244
Temperature: 0.900000
Total energy: -549.269441 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.269441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.669937 (E_RNA)
where:
Base-Base interactions energy: -392.817
where: short stacking energy: -161.119
Base-Backbone interact. energy: -0.030
local terms energy: -156.823526
where:
bonds (distance) C4'-P energy: -22.226
bonds (distance) P-C4' energy: -27.894
flat angles C4'-P-C4' energy: -32.583
flat angles P-C4'-P energy: -24.028
tors. eta vs tors. theta energy: -50.092
Dist. restrs. and SS energy: 0.400 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 244
Temperature: 0.950000
Total energy: -555.826149 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.826149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.937986 (E_RNA)
where:
Base-Base interactions energy: -399.450
where: short stacking energy: -164.586
Base-Backbone interact. energy: -0.033
local terms energy: -157.540968
where:
bonds (distance) C4'-P energy: -21.909
bonds (distance) P-C4' energy: -31.194
flat angles C4'-P-C4' energy: -33.084
flat angles P-C4'-P energy: -21.926
tors. eta vs tors. theta energy: -49.428
Dist. restrs. and SS energy: 0.112 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.086 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 244
Temperature: 1.000000
Total energy: -535.127499 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.127499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.544834 (E_RNA)
where:
Base-Base interactions energy: -381.549
where: short stacking energy: -150.547
Base-Backbone interact. energy: -0.159
local terms energy: -153.836996
where:
bonds (distance) C4'-P energy: -26.438
bonds (distance) P-C4' energy: -28.584
flat angles C4'-P-C4' energy: -34.475
flat angles P-C4'-P energy: -19.754
tors. eta vs tors. theta energy: -44.586
Dist. restrs. and SS energy: 0.417 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 244
Temperature: 1.050000
Total energy: -547.076424 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.076424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.131076 (E_RNA)
where:
Base-Base interactions energy: -392.385
where: short stacking energy: -153.657
Base-Backbone interact. energy: -0.010
local terms energy: -154.944340
where:
bonds (distance) C4'-P energy: -27.671
bonds (distance) P-C4' energy: -30.612
flat angles C4'-P-C4' energy: -29.754
flat angles P-C4'-P energy: -18.226
tors. eta vs tors. theta energy: -48.680
Dist. restrs. and SS energy: 0.055 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.208 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 244
Temperature: 1.100000
Total energy: -537.225673 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.225673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.752014 (E_RNA)
where:
Base-Base interactions energy: -388.357
where: short stacking energy: -159.242
Base-Backbone interact. energy: -0.246
local terms energy: -149.148909
where:
bonds (distance) C4'-P energy: -24.612
bonds (distance) P-C4' energy: -22.657
flat angles C4'-P-C4' energy: -32.452
flat angles P-C4'-P energy: -21.787
tors. eta vs tors. theta energy: -47.640
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: 244
Temperature: 1.150000
Total energy: -523.752921 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.752921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.293161 (E_RNA)
where:
Base-Base interactions energy: -370.198
where: short stacking energy: -146.759
Base-Backbone interact. energy: -0.003
local terms energy: -154.091349
where:
bonds (distance) C4'-P energy: -23.907
bonds (distance) P-C4' energy: -26.164
flat angles C4'-P-C4' energy: -31.882
flat angles P-C4'-P energy: -25.335
tors. eta vs tors. theta energy: -46.803
Dist. restrs. and SS energy: 0.540 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 244
Temperature: 1.200000
Total energy: -516.627047 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.627047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.889531 (E_RNA)
where:
Base-Base interactions energy: -377.508
where: short stacking energy: -140.578
Base-Backbone interact. energy: -0.013
local terms energy: -139.368533
where:
bonds (distance) C4'-P energy: -21.059
bonds (distance) P-C4' energy: -27.701
flat angles C4'-P-C4' energy: -26.914
flat angles P-C4'-P energy: -18.352
tors. eta vs tors. theta energy: -45.343
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: 3
=====================================
Write number: 244
Temperature: 1.250000
Total energy: -461.390495 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -461.390495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -463.270705 (E_RNA)
where:
Base-Base interactions energy: -345.278
where: short stacking energy: -127.045
Base-Backbone interact. energy: -1.643
local terms energy: -116.349354
where:
bonds (distance) C4'-P energy: -17.038
bonds (distance) P-C4' energy: -21.060
flat angles C4'-P-C4' energy: -22.704
flat angles P-C4'-P energy: -17.187
tors. eta vs tors. theta energy: -38.361
Dist. restrs. and SS energy: 1.880 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 244
Temperature: 1.300000
Total energy: -439.020586 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -439.020586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -439.398583 (E_RNA)
where:
Base-Base interactions energy: -334.480
where: short stacking energy: -122.326
Base-Backbone interact. energy: 6.863
local terms energy: -117.209103
where:
bonds (distance) C4'-P energy: -23.285
bonds (distance) P-C4' energy: -21.331
flat angles C4'-P-C4' energy: -21.181
flat angles P-C4'-P energy: -15.997
tors. eta vs tors. theta energy: -35.415
Dist. restrs. and SS energy: 0.378 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 5.428 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 244
Temperature: 1.350000
Total energy: -452.194971 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -452.194971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -452.887863 (E_RNA)
where:
Base-Base interactions energy: -326.973
where: short stacking energy: -127.482
Base-Backbone interact. energy: -0.464
local terms energy: -127.501717
where:
bonds (distance) C4'-P energy: -16.944
bonds (distance) P-C4' energy: -28.691
flat angles C4'-P-C4' energy: -29.748
flat angles P-C4'-P energy: -18.764
tors. eta vs tors. theta energy: -33.354
Dist. restrs. and SS energy: 0.693 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.051 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 245
Temperature: 0.900000
Total energy: -549.570218 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.570218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.694923 (E_RNA)
where:
Base-Base interactions energy: -398.243
where: short stacking energy: -152.621
Base-Backbone interact. energy: -0.001
local terms energy: -155.173573
where:
bonds (distance) C4'-P energy: -24.195
bonds (distance) P-C4' energy: -24.882
flat angles C4'-P-C4' energy: -34.414
flat angles P-C4'-P energy: -25.212
tors. eta vs tors. theta energy: -46.471
Dist. restrs. and SS energy: 0.125 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.722 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 245
Temperature: 0.950000
Total energy: -550.889126 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.889126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.100233 (E_RNA)
where:
Base-Base interactions energy: -385.596
where: short stacking energy: -153.734
Base-Backbone interact. energy: -0.027
local terms energy: -165.477260
where:
bonds (distance) C4'-P energy: -26.152
bonds (distance) P-C4' energy: -32.182
flat angles C4'-P-C4' energy: -32.767
flat angles P-C4'-P energy: -26.432
tors. eta vs tors. theta energy: -47.944
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: 4
=====================================
Write number: 245
Temperature: 1.000000
Total energy: -539.075069 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.075069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.428031 (E_RNA)
where:
Base-Base interactions energy: -386.311
where: short stacking energy: -154.246
Base-Backbone interact. energy: -0.004
local terms energy: -153.113221
where:
bonds (distance) C4'-P energy: -28.379
bonds (distance) P-C4' energy: -25.329
flat angles C4'-P-C4' energy: -31.938
flat angles P-C4'-P energy: -22.363
tors. eta vs tors. theta energy: -45.104
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: 2
=====================================
Write number: 245
Temperature: 1.050000
Total energy: -534.749962 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.749962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.922768 (E_RNA)
where:
Base-Base interactions energy: -381.387
where: short stacking energy: -147.512
Base-Backbone interact. energy: -0.043
local terms energy: -153.492691
where:
bonds (distance) C4'-P energy: -27.645
bonds (distance) P-C4' energy: -24.451
flat angles C4'-P-C4' energy: -30.399
flat angles P-C4'-P energy: -23.992
tors. eta vs tors. theta energy: -47.007
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: 6
=====================================
Write number: 245
Temperature: 1.100000
Total energy: -528.963540 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.963540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.682803 (E_RNA)
where:
Base-Base interactions energy: -383.032
where: short stacking energy: -149.574
Base-Backbone interact. energy: 0.344
local terms energy: -146.995317
where:
bonds (distance) C4'-P energy: -21.962
bonds (distance) P-C4' energy: -27.570
flat angles C4'-P-C4' energy: -29.427
flat angles P-C4'-P energy: -22.365
tors. eta vs tors. theta energy: -45.672
Dist. restrs. and SS energy: 0.719 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 245
Temperature: 1.150000
Total energy: -526.386078 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.386078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.578865 (E_RNA)
where:
Base-Base interactions energy: -380.329
where: short stacking energy: -147.784
Base-Backbone interact. energy: -0.117
local terms energy: -146.132824
where:
bonds (distance) C4'-P energy: -26.607
bonds (distance) P-C4' energy: -27.808
flat angles C4'-P-C4' energy: -29.341
flat angles P-C4'-P energy: -13.771
tors. eta vs tors. theta energy: -48.605
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: 7, replica: 1
=====================================
Write number: 245
Temperature: 1.200000
Total energy: -511.104173 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.104173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.490338 (E_RNA)
where:
Base-Base interactions energy: -367.845
where: short stacking energy: -144.093
Base-Backbone interact. energy: -0.599
local terms energy: -144.291968
where:
bonds (distance) C4'-P energy: -28.114
bonds (distance) P-C4' energy: -21.961
flat angles C4'-P-C4' energy: -30.929
flat angles P-C4'-P energy: -18.023
tors. eta vs tors. theta energy: -45.265
Dist. restrs. and SS energy: 0.386 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.246 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 245
Temperature: 1.250000
Total energy: -480.256002 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -480.256002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -480.800169 (E_RNA)
where:
Base-Base interactions energy: -355.960
where: short stacking energy: -140.559
Base-Backbone interact. energy: 0.510
local terms energy: -125.349657
where:
bonds (distance) C4'-P energy: -14.319
bonds (distance) P-C4' energy: -24.599
flat angles C4'-P-C4' energy: -25.860
flat angles P-C4'-P energy: -18.719
tors. eta vs tors. theta energy: -41.852
Dist. restrs. and SS energy: 0.544 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 245
Temperature: 1.300000
Total energy: -448.036586 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -448.036586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -449.711404 (E_RNA)
where:
Base-Base interactions energy: -324.669
where: short stacking energy: -118.884
Base-Backbone interact. energy: -0.118
local terms energy: -124.924992
where:
bonds (distance) C4'-P energy: -21.382
bonds (distance) P-C4' energy: -24.348
flat angles C4'-P-C4' energy: -26.593
flat angles P-C4'-P energy: -18.274
tors. eta vs tors. theta energy: -34.327
Dist. restrs. and SS energy: 1.675 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 245
Temperature: 1.350000
Total energy: -446.989707 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -446.989707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -450.068484 (E_RNA)
where:
Base-Base interactions energy: -323.300
where: short stacking energy: -109.678
Base-Backbone interact. energy: 3.609
local terms energy: -130.378004
where:
bonds (distance) C4'-P energy: -21.871
bonds (distance) P-C4' energy: -28.083
flat angles C4'-P-C4' energy: -27.330
flat angles P-C4'-P energy: -20.488
tors. eta vs tors. theta energy: -32.607
Dist. restrs. and SS energy: 3.079 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 246
Temperature: 0.900000
Total energy: -572.844809 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -572.844809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -572.933007 (E_RNA)
where:
Base-Base interactions energy: -401.267
where: short stacking energy: -160.490
Base-Backbone interact. energy: -0.000
local terms energy: -171.776840
where:
bonds (distance) C4'-P energy: -29.745
bonds (distance) P-C4' energy: -34.215
flat angles C4'-P-C4' energy: -32.390
flat angles P-C4'-P energy: -26.580
tors. eta vs tors. theta energy: -48.847
Dist. restrs. and SS energy: 0.088 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.111 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 246
Temperature: 0.950000
Total energy: -547.802584 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.802584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.879056 (E_RNA)
where:
Base-Base interactions energy: -389.796
where: short stacking energy: -150.920
Base-Backbone interact. energy: -0.064
local terms energy: -158.558335
where:
bonds (distance) C4'-P energy: -26.857
bonds (distance) P-C4' energy: -28.944
flat angles C4'-P-C4' energy: -32.568
flat angles P-C4'-P energy: -24.670
tors. eta vs tors. theta energy: -45.520
Dist. restrs. and SS energy: 0.076 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.540 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 246
Temperature: 1.000000
Total energy: -532.299923 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.299923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.396002 (E_RNA)
where:
Base-Base interactions energy: -377.676
where: short stacking energy: -145.577
Base-Backbone interact. energy: -0.296
local terms energy: -154.424301
where:
bonds (distance) C4'-P energy: -21.611
bonds (distance) P-C4' energy: -31.089
flat angles C4'-P-C4' energy: -32.820
flat angles P-C4'-P energy: -24.080
tors. eta vs tors. theta energy: -44.825
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: 4
=====================================
Write number: 246
Temperature: 1.050000
Total energy: -533.246773 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.246773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.702820 (E_RNA)
where:
Base-Base interactions energy: -385.316
where: short stacking energy: -152.593
Base-Backbone interact. energy: -0.002
local terms energy: -148.385193
where:
bonds (distance) C4'-P energy: -22.967
bonds (distance) P-C4' energy: -30.611
flat angles C4'-P-C4' energy: -30.633
flat angles P-C4'-P energy: -20.869
tors. eta vs tors. theta energy: -43.305
Dist. restrs. and SS energy: 0.456 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 246
Temperature: 1.100000
Total energy: -526.586131 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.586131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.861716 (E_RNA)
where:
Base-Base interactions energy: -379.695
where: short stacking energy: -149.874
Base-Backbone interact. energy: -0.002
local terms energy: -147.165335
where:
bonds (distance) C4'-P energy: -17.530
bonds (distance) P-C4' energy: -29.502
flat angles C4'-P-C4' energy: -29.918
flat angles P-C4'-P energy: -23.427
tors. eta vs tors. theta energy: -46.788
Dist. restrs. and SS energy: 0.276 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 246
Temperature: 1.150000
Total energy: -516.707984 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.707984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.227995 (E_RNA)
where:
Base-Base interactions energy: -364.087
where: short stacking energy: -138.404
Base-Backbone interact. energy: -0.128
local terms energy: -153.012556
where:
bonds (distance) C4'-P energy: -27.333
bonds (distance) P-C4' energy: -32.071
flat angles C4'-P-C4' energy: -32.788
flat angles P-C4'-P energy: -18.476
tors. eta vs tors. theta energy: -42.345
Dist. restrs. and SS energy: 0.520 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 246
Temperature: 1.200000
Total energy: -514.342843 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.342843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.592795 (E_RNA)
where:
Base-Base interactions energy: -376.501
where: short stacking energy: -142.097
Base-Backbone interact. energy: -0.168
local terms energy: -137.924051
where:
bonds (distance) C4'-P energy: -19.566
bonds (distance) P-C4' energy: -24.075
flat angles C4'-P-C4' energy: -26.486
flat angles P-C4'-P energy: -20.265
tors. eta vs tors. theta energy: -47.533
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: 5
=====================================
Write number: 246
Temperature: 1.250000
Total energy: -486.157963 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -486.157963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -486.752161 (E_RNA)
where:
Base-Base interactions energy: -352.515
where: short stacking energy: -137.185
Base-Backbone interact. energy: 2.300
local terms energy: -136.537102
where:
bonds (distance) C4'-P energy: -18.940
bonds (distance) P-C4' energy: -24.186
flat angles C4'-P-C4' energy: -28.106
flat angles P-C4'-P energy: -18.392
tors. eta vs tors. theta energy: -46.913
Dist. restrs. and SS energy: 0.594 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 246
Temperature: 1.300000
Total energy: -467.481680 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -467.481680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -467.880754 (E_RNA)
where:
Base-Base interactions energy: -335.728
where: short stacking energy: -127.671
Base-Backbone interact. energy: -1.040
local terms energy: -131.112742
where:
bonds (distance) C4'-P energy: -16.292
bonds (distance) P-C4' energy: -27.409
flat angles C4'-P-C4' energy: -30.001
flat angles P-C4'-P energy: -27.505
tors. eta vs tors. theta energy: -29.906
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: 7
=====================================
Write number: 246
Temperature: 1.350000
Total energy: -451.606797 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -451.606797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -452.109157 (E_RNA)
where:
Base-Base interactions energy: -332.333
where: short stacking energy: -118.159
Base-Backbone interact. energy: 8.061
local terms energy: -127.932477
where:
bonds (distance) C4'-P energy: -25.976
bonds (distance) P-C4' energy: -20.235
flat angles C4'-P-C4' energy: -27.650
flat angles P-C4'-P energy: -16.605
tors. eta vs tors. theta energy: -37.467
Dist. restrs. and SS energy: 0.502 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.095 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 247
Temperature: 0.900000
Total energy: -565.461606 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.461606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.578014 (E_RNA)
where:
Base-Base interactions energy: -402.627
where: short stacking energy: -161.010
Base-Backbone interact. energy: -0.020
local terms energy: -162.930896
where:
bonds (distance) C4'-P energy: -26.847
bonds (distance) P-C4' energy: -23.533
flat angles C4'-P-C4' energy: -34.689
flat angles P-C4'-P energy: -27.052
tors. eta vs tors. theta energy: -50.809
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: 9
=====================================
Write number: 247
Temperature: 0.950000
Total energy: -553.339875 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.339875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.547288 (E_RNA)
where:
Base-Base interactions energy: -397.395
where: short stacking energy: -157.412
Base-Backbone interact. energy: -0.016
local terms energy: -156.137153
where:
bonds (distance) C4'-P energy: -29.275
bonds (distance) P-C4' energy: -29.525
flat angles C4'-P-C4' energy: -29.838
flat angles P-C4'-P energy: -21.102
tors. eta vs tors. theta energy: -46.397
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: 2
=====================================
Write number: 247
Temperature: 1.000000
Total energy: -532.872532 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.872532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.127703 (E_RNA)
where:
Base-Base interactions energy: -387.973
where: short stacking energy: -151.730
Base-Backbone interact. energy: -0.007
local terms energy: -145.148367
where:
bonds (distance) C4'-P energy: -23.680
bonds (distance) P-C4' energy: -27.871
flat angles C4'-P-C4' energy: -29.818
flat angles P-C4'-P energy: -19.510
tors. eta vs tors. theta energy: -44.268
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: 4
=====================================
Write number: 247
Temperature: 1.050000
Total energy: -541.419019 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.419019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.531488 (E_RNA)
where:
Base-Base interactions energy: -384.327
where: short stacking energy: -151.340
Base-Backbone interact. energy: -0.519
local terms energy: -156.685796
where:
bonds (distance) C4'-P energy: -29.211
bonds (distance) P-C4' energy: -27.860
flat angles C4'-P-C4' energy: -34.348
flat angles P-C4'-P energy: -18.996
tors. eta vs tors. theta energy: -46.270
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: 6
=====================================
Write number: 247
Temperature: 1.100000
Total energy: -529.278100 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.278100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.456386 (E_RNA)
where:
Base-Base interactions energy: -386.766
where: short stacking energy: -150.362
Base-Backbone interact. energy: -0.001
local terms energy: -142.690198
where:
bonds (distance) C4'-P energy: -18.493
bonds (distance) P-C4' energy: -21.152
flat angles C4'-P-C4' energy: -32.360
flat angles P-C4'-P energy: -22.262
tors. eta vs tors. theta energy: -48.424
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: 10
=====================================
Write number: 247
Temperature: 1.150000
Total energy: -523.713945 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.713945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.154989 (E_RNA)
where:
Base-Base interactions energy: -374.109
where: short stacking energy: -141.811
Base-Backbone interact. energy: -0.150
local terms energy: -149.896554
where:
bonds (distance) C4'-P energy: -26.983
bonds (distance) P-C4' energy: -19.819
flat angles C4'-P-C4' energy: -33.283
flat angles P-C4'-P energy: -26.788
tors. eta vs tors. theta energy: -43.024
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: 1
=====================================
Write number: 247
Temperature: 1.200000
Total energy: -524.836955 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.836955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.167247 (E_RNA)
where:
Base-Base interactions energy: -376.666
where: short stacking energy: -150.127
Base-Backbone interact. energy: -0.128
local terms energy: -148.372800
where:
bonds (distance) C4'-P energy: -27.436
bonds (distance) P-C4' energy: -15.774
flat angles C4'-P-C4' energy: -29.770
flat angles P-C4'-P energy: -24.375
tors. eta vs tors. theta energy: -51.018
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: 3
=====================================
Write number: 247
Temperature: 1.250000
Total energy: -466.682001 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -466.682001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -468.197460 (E_RNA)
where:
Base-Base interactions energy: -335.937
where: short stacking energy: -131.017
Base-Backbone interact. energy: 1.552
local terms energy: -133.812935
where:
bonds (distance) C4'-P energy: -24.971
bonds (distance) P-C4' energy: -29.807
flat angles C4'-P-C4' energy: -30.430
flat angles P-C4'-P energy: -17.794
tors. eta vs tors. theta energy: -30.811
Dist. restrs. and SS energy: 1.515 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 247
Temperature: 1.300000
Total energy: -498.379896 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -498.379896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -498.634149 (E_RNA)
where:
Base-Base interactions energy: -369.377
where: short stacking energy: -136.985
Base-Backbone interact. energy: -0.677
local terms energy: -128.579928
where:
bonds (distance) C4'-P energy: -19.754
bonds (distance) P-C4' energy: -20.330
flat angles C4'-P-C4' energy: -28.602
flat angles P-C4'-P energy: -16.446
tors. eta vs tors. theta energy: -43.448
Dist. restrs. and SS energy: 0.254 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 247
Temperature: 1.350000
Total energy: -444.863207 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -444.863207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -446.046918 (E_RNA)
where:
Base-Base interactions energy: -334.442
where: short stacking energy: -124.194
Base-Backbone interact. energy: 0.650
local terms energy: -112.255103
where:
bonds (distance) C4'-P energy: -20.173
bonds (distance) P-C4' energy: -18.528
flat angles C4'-P-C4' energy: -20.894
flat angles P-C4'-P energy: -16.308
tors. eta vs tors. theta energy: -36.352
Dist. restrs. and SS energy: 1.184 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 248
Temperature: 0.900000
Total energy: -571.531623 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -571.531623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -571.700078 (E_RNA)
where:
Base-Base interactions energy: -405.316
where: short stacking energy: -155.606
Base-Backbone interact. energy: -0.588
local terms energy: -165.796226
where:
bonds (distance) C4'-P energy: -30.875
bonds (distance) P-C4' energy: -28.308
flat angles C4'-P-C4' energy: -30.862
flat angles P-C4'-P energy: -24.166
tors. eta vs tors. theta energy: -51.585
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: 248
Temperature: 0.950000
Total energy: -555.495010 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.495010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.600654 (E_RNA)
where:
Base-Base interactions energy: -396.257
where: short stacking energy: -162.503
Base-Backbone interact. energy: -0.003
local terms energy: -159.340329
where:
bonds (distance) C4'-P energy: -25.386
bonds (distance) P-C4' energy: -27.010
flat angles C4'-P-C4' energy: -31.418
flat angles P-C4'-P energy: -26.627
tors. eta vs tors. theta energy: -48.899
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: 4
=====================================
Write number: 248
Temperature: 1.000000
Total energy: -549.020171 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.020171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.244012 (E_RNA)
where:
Base-Base interactions energy: -391.386
where: short stacking energy: -156.238
Base-Backbone interact. energy: -0.012
local terms energy: -157.846233
where:
bonds (distance) C4'-P energy: -21.671
bonds (distance) P-C4' energy: -29.745
flat angles C4'-P-C4' energy: -28.666
flat angles P-C4'-P energy: -28.083
tors. eta vs tors. theta energy: -49.683
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: 2
=====================================
Write number: 248
Temperature: 1.050000
Total energy: -527.632111 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.632111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.685706 (E_RNA)
where:
Base-Base interactions energy: -384.542
where: short stacking energy: -147.464
Base-Backbone interact. energy: -0.025
local terms energy: -143.118680
where:
bonds (distance) C4'-P energy: -15.886
bonds (distance) P-C4' energy: -29.794
flat angles C4'-P-C4' energy: -31.565
flat angles P-C4'-P energy: -20.193
tors. eta vs tors. theta energy: -45.681
Dist. restrs. and SS energy: 0.054 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 248
Temperature: 1.100000
Total energy: -539.419527 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.419527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.617514 (E_RNA)
where:
Base-Base interactions energy: -385.196
where: short stacking energy: -150.156
Base-Backbone interact. energy: -0.114
local terms energy: -154.307772
where:
bonds (distance) C4'-P energy: -25.496
bonds (distance) P-C4' energy: -19.668
flat angles C4'-P-C4' energy: -34.574
flat angles P-C4'-P energy: -23.704
tors. eta vs tors. theta energy: -50.866
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: 6
=====================================
Write number: 248
Temperature: 1.150000
Total energy: -523.621311 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.621311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.652163 (E_RNA)
where:
Base-Base interactions energy: -383.257
where: short stacking energy: -146.433
Base-Backbone interact. energy: -0.001
local terms energy: -140.394022
where:
bonds (distance) C4'-P energy: -26.771
bonds (distance) P-C4' energy: -23.073
flat angles C4'-P-C4' energy: -31.832
flat angles P-C4'-P energy: -14.975
tors. eta vs tors. theta energy: -43.743
Dist. restrs. and SS energy: 0.031 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 248
Temperature: 1.200000
Total energy: -514.694520 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.694520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.285875 (E_RNA)
where:
Base-Base interactions energy: -365.792
where: short stacking energy: -149.710
Base-Backbone interact. energy: -0.002
local terms energy: -149.491847
where:
bonds (distance) C4'-P energy: -25.037
bonds (distance) P-C4' energy: -25.840
flat angles C4'-P-C4' energy: -29.269
flat angles P-C4'-P energy: -22.516
tors. eta vs tors. theta energy: -46.829
Dist. restrs. and SS energy: 0.591 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 248
Temperature: 1.250000
Total energy: -455.365021 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -455.365021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -456.802926 (E_RNA)
where:
Base-Base interactions energy: -321.371
where: short stacking energy: -119.261
Base-Backbone interact. energy: 0.588
local terms energy: -136.020400
where:
bonds (distance) C4'-P energy: -27.618
bonds (distance) P-C4' energy: -24.028
flat angles C4'-P-C4' energy: -31.005
flat angles P-C4'-P energy: -19.063
tors. eta vs tors. theta energy: -34.306
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: 5
=====================================
Write number: 248
Temperature: 1.300000
Total energy: -497.158417 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -497.158417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -497.848151 (E_RNA)
where:
Base-Base interactions energy: -374.600
where: short stacking energy: -151.775
Base-Backbone interact. energy: -0.011
local terms energy: -124.356214
where:
bonds (distance) C4'-P energy: -16.850
bonds (distance) P-C4' energy: -14.550
flat angles C4'-P-C4' energy: -26.477
flat angles P-C4'-P energy: -20.425
tors. eta vs tors. theta energy: -46.054
Dist. restrs. and SS energy: 0.690 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.119 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 248
Temperature: 1.350000
Total energy: -451.647430 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -451.647430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -453.301975 (E_RNA)
where:
Base-Base interactions energy: -338.319
where: short stacking energy: -121.474
Base-Backbone interact. energy: 1.951
local terms energy: -116.933737
where:
bonds (distance) C4'-P energy: -19.035
bonds (distance) P-C4' energy: -14.045
flat angles C4'-P-C4' energy: -27.952
flat angles P-C4'-P energy: -18.786
tors. eta vs tors. theta energy: -37.115
Dist. restrs. and SS energy: 1.655 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 249
Temperature: 0.900000
Total energy: -576.304747 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -576.304747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -576.647558 (E_RNA)
where:
Base-Base interactions energy: -405.151
where: short stacking energy: -162.822
Base-Backbone interact. energy: -0.280
local terms energy: -171.216849
where:
bonds (distance) C4'-P energy: -31.387
bonds (distance) P-C4' energy: -29.463
flat angles C4'-P-C4' energy: -32.991
flat angles P-C4'-P energy: -28.052
tors. eta vs tors. theta energy: -49.324
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: 249
Temperature: 0.950000
Total energy: -555.513932 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.513932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.708204 (E_RNA)
where:
Base-Base interactions energy: -394.730
where: short stacking energy: -158.340
Base-Backbone interact. energy: 0.136
local terms energy: -161.114378
where:
bonds (distance) C4'-P energy: -23.952
bonds (distance) P-C4' energy: -30.692
flat angles C4'-P-C4' energy: -33.127
flat angles P-C4'-P energy: -22.790
tors. eta vs tors. theta energy: -50.554
Dist. restrs. and SS energy: 0.194 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 249
Temperature: 1.000000
Total energy: -536.667141 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.667141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.767992 (E_RNA)
where:
Base-Base interactions energy: -385.341
where: short stacking energy: -152.798
Base-Backbone interact. energy: -0.110
local terms energy: -152.316786
where:
bonds (distance) C4'-P energy: -26.380
bonds (distance) P-C4' energy: -31.343
flat angles C4'-P-C4' energy: -29.636
flat angles P-C4'-P energy: -15.887
tors. eta vs tors. theta energy: -49.071
Dist. restrs. and SS energy: 1.101 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 249
Temperature: 1.050000
Total energy: -540.861957 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.861957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.323901 (E_RNA)
where:
Base-Base interactions energy: -391.359
where: short stacking energy: -155.330
Base-Backbone interact. energy: -0.069
local terms energy: -149.896028
where:
bonds (distance) C4'-P energy: -25.369
bonds (distance) P-C4' energy: -24.946
flat angles C4'-P-C4' energy: -34.366
flat angles P-C4'-P energy: -18.417
tors. eta vs tors. theta energy: -46.797
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: 2
=====================================
Write number: 249
Temperature: 1.100000
Total energy: -521.909756 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.909756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.054273 (E_RNA)
where:
Base-Base interactions energy: -372.172
where: short stacking energy: -148.041
Base-Backbone interact. energy: -0.033
local terms energy: -151.519717
where:
bonds (distance) C4'-P energy: -29.356
bonds (distance) P-C4' energy: -25.598
flat angles C4'-P-C4' energy: -31.919
flat angles P-C4'-P energy: -21.917
tors. eta vs tors. theta energy: -42.731
Dist. restrs. and SS energy: 0.145 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.670 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 249
Temperature: 1.150000
Total energy: -521.212184 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.212184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.483281 (E_RNA)
where:
Base-Base interactions energy: -375.764
where: short stacking energy: -148.523
Base-Backbone interact. energy: -0.001
local terms energy: -145.718447
where:
bonds (distance) C4'-P energy: -27.547
bonds (distance) P-C4' energy: -22.161
flat angles C4'-P-C4' energy: -29.541
flat angles P-C4'-P energy: -20.824
tors. eta vs tors. theta energy: -45.645
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: 1
=====================================
Write number: 249
Temperature: 1.200000
Total energy: -514.963799 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.963799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.639677 (E_RNA)
where:
Base-Base interactions energy: -368.204
where: short stacking energy: -145.706
Base-Backbone interact. energy: -0.020
local terms energy: -147.822922
where:
bonds (distance) C4'-P energy: -27.183
bonds (distance) P-C4' energy: -27.754
flat angles C4'-P-C4' energy: -28.395
flat angles P-C4'-P energy: -18.859
tors. eta vs tors. theta energy: -45.632
Dist. restrs. and SS energy: 0.676 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.407 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 249
Temperature: 1.250000
Total energy: -500.834789 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.834789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.592369 (E_RNA)
where:
Base-Base interactions energy: -354.108
where: short stacking energy: -132.320
Base-Backbone interact. energy: -0.024
local terms energy: -147.459610
where:
bonds (distance) C4'-P energy: -20.448
bonds (distance) P-C4' energy: -28.020
flat angles C4'-P-C4' energy: -32.826
flat angles P-C4'-P energy: -22.087
tors. eta vs tors. theta energy: -44.079
Dist. restrs. and SS energy: 0.758 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 249
Temperature: 1.300000
Total energy: -435.784117 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -435.784117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -438.173516 (E_RNA)
where:
Base-Base interactions energy: -335.198
where: short stacking energy: -128.719
Base-Backbone interact. energy: 2.289
local terms energy: -105.264861
where:
bonds (distance) C4'-P energy: -20.287
bonds (distance) P-C4' energy: -16.619
flat angles C4'-P-C4' energy: -25.855
flat angles P-C4'-P energy: -11.489
tors. eta vs tors. theta energy: -31.016
Dist. restrs. and SS energy: 2.389 (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: 7
=====================================
Write number: 249
Temperature: 1.350000
Total energy: -437.647633 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -437.647633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -439.755866 (E_RNA)
where:
Base-Base interactions energy: -312.544
where: short stacking energy: -113.420
Base-Backbone interact. energy: -0.581
local terms energy: -127.146363
where:
bonds (distance) C4'-P energy: -22.336
bonds (distance) P-C4' energy: -28.818
flat angles C4'-P-C4' energy: -18.499
flat angles P-C4'-P energy: -28.522
tors. eta vs tors. theta energy: -28.970
Dist. restrs. and SS energy: 2.108 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.516 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 250
Temperature: 0.900000
Total energy: -565.938212 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.938212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -566.151018 (E_RNA)
where:
Base-Base interactions energy: -395.568
where: short stacking energy: -157.282
Base-Backbone interact. energy: -0.006
local terms energy: -170.577465
where:
bonds (distance) C4'-P energy: -27.845
bonds (distance) P-C4' energy: -29.619
flat angles C4'-P-C4' energy: -34.960
flat angles P-C4'-P energy: -28.630
tors. eta vs tors. theta energy: -49.523
Dist. restrs. and SS energy: 0.213 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 250
Temperature: 0.950000
Total energy: -552.245153 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.245153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.507092 (E_RNA)
where:
Base-Base interactions energy: -395.953
where: short stacking energy: -156.816
Base-Backbone interact. energy: -0.805
local terms energy: -155.749327
where:
bonds (distance) C4'-P energy: -26.563
bonds (distance) P-C4' energy: -25.197
flat angles C4'-P-C4' energy: -33.752
flat angles P-C4'-P energy: -21.578
tors. eta vs tors. theta energy: -48.659
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: 10
=====================================
Write number: 250
Temperature: 1.000000
Total energy: -549.383089 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.383089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.557214 (E_RNA)
where:
Base-Base interactions energy: -387.075
where: short stacking energy: -151.550
Base-Backbone interact. energy: -0.022
local terms energy: -162.460616
where:
bonds (distance) C4'-P energy: -27.821
bonds (distance) P-C4' energy: -33.542
flat angles C4'-P-C4' energy: -29.661
flat angles P-C4'-P energy: -22.874
tors. eta vs tors. theta energy: -48.563
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: 9
=====================================
Write number: 250
Temperature: 1.050000
Total energy: -541.638501 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.638501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.756070 (E_RNA)
where:
Base-Base interactions energy: -386.938
where: short stacking energy: -151.330
Base-Backbone interact. energy: -0.214
local terms energy: -154.603351
where:
bonds (distance) C4'-P energy: -25.070
bonds (distance) P-C4' energy: -33.158
flat angles C4'-P-C4' energy: -29.761
flat angles P-C4'-P energy: -20.765
tors. eta vs tors. theta energy: -45.850
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: 6
=====================================
Write number: 250
Temperature: 1.100000
Total energy: -521.196614 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.196614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.811983 (E_RNA)
where:
Base-Base interactions energy: -382.337
where: short stacking energy: -150.215
Base-Backbone interact. energy: -0.064
local terms energy: -139.410424
where:
bonds (distance) C4'-P energy: -21.860
bonds (distance) P-C4' energy: -25.535
flat angles C4'-P-C4' energy: -29.073
flat angles P-C4'-P energy: -17.093
tors. eta vs tors. theta energy: -45.849
Dist. restrs. and SS energy: 0.615 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 250
Temperature: 1.150000
Total energy: -514.837897 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.837897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.154771 (E_RNA)
where:
Base-Base interactions energy: -377.964
where: short stacking energy: -142.152
Base-Backbone interact. energy: -0.001
local terms energy: -137.190053
where:
bonds (distance) C4'-P energy: -18.735
bonds (distance) P-C4' energy: -27.109
flat angles C4'-P-C4' energy: -33.752
flat angles P-C4'-P energy: -15.788
tors. eta vs tors. theta energy: -41.806
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: 7, replica: 5
=====================================
Write number: 250
Temperature: 1.200000
Total energy: -522.097775 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.097775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.605119 (E_RNA)
where:
Base-Base interactions energy: -373.243
where: short stacking energy: -145.352
Base-Backbone interact. energy: -0.297
local terms energy: -149.065170
where:
bonds (distance) C4'-P energy: -24.880
bonds (distance) P-C4' energy: -24.772
flat angles C4'-P-C4' energy: -30.246
flat angles P-C4'-P energy: -22.492
tors. eta vs tors. theta energy: -46.676
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: 1
=====================================
Write number: 250
Temperature: 1.250000
Total energy: -503.034436 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.034436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.352010 (E_RNA)
where:
Base-Base interactions energy: -363.429
where: short stacking energy: -141.111
Base-Backbone interact. energy: -0.591
local terms energy: -140.498163
where:
bonds (distance) C4'-P energy: -27.572
bonds (distance) P-C4' energy: -14.828
flat angles C4'-P-C4' energy: -32.538
flat angles P-C4'-P energy: -22.076
tors. eta vs tors. theta energy: -43.485
Dist. restrs. and SS energy: 0.318 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.166 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 250
Temperature: 1.300000
Total energy: -456.023117 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -456.023117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -458.402563 (E_RNA)
where:
Base-Base interactions energy: -335.258
where: short stacking energy: -113.711
Base-Backbone interact. energy: 1.091
local terms energy: -124.235389
where:
bonds (distance) C4'-P energy: -24.016
bonds (distance) P-C4' energy: -27.609
flat angles C4'-P-C4' energy: -26.530
flat angles P-C4'-P energy: -14.508
tors. eta vs tors. theta energy: -31.573
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: 10, replica: 3
=====================================
Write number: 250
Temperature: 1.350000
Total energy: -450.024056 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -450.024056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -451.627596 (E_RNA)
where:
Base-Base interactions energy: -311.434
where: short stacking energy: -105.276
Base-Backbone interact. energy: -0.692
local terms energy: -139.501584
where:
bonds (distance) C4'-P energy: -25.989
bonds (distance) P-C4' energy: -31.211
flat angles C4'-P-C4' energy: -27.815
flat angles P-C4'-P energy: -20.101
tors. eta vs tors. theta energy: -34.384
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: 1, replica: 8
=====================================
Write number: 251
Temperature: 0.900000
Total energy: -564.577967 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -564.577967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -564.668862 (E_RNA)
where:
Base-Base interactions energy: -398.661
where: short stacking energy: -156.753
Base-Backbone interact. energy: -0.002
local terms energy: -166.006011
where:
bonds (distance) C4'-P energy: -30.811
bonds (distance) P-C4' energy: -29.233
flat angles C4'-P-C4' energy: -32.477
flat angles P-C4'-P energy: -25.400
tors. eta vs tors. theta energy: -48.085
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: 10
=====================================
Write number: 251
Temperature: 0.950000
Total energy: -560.375243 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.375243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.420489 (E_RNA)
where:
Base-Base interactions energy: -396.313
where: short stacking energy: -160.065
Base-Backbone interact. energy: -0.004
local terms energy: -164.103861
where:
bonds (distance) C4'-P energy: -28.549
bonds (distance) P-C4' energy: -31.248
flat angles C4'-P-C4' energy: -31.956
flat angles P-C4'-P energy: -21.498
tors. eta vs tors. theta energy: -50.853
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: 4
=====================================
Write number: 251
Temperature: 1.000000
Total energy: -543.457241 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.457241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.568501 (E_RNA)
where:
Base-Base interactions energy: -396.061
where: short stacking energy: -154.092
Base-Backbone interact. energy: -0.000
local terms energy: -147.506984
where:
bonds (distance) C4'-P energy: -26.159
bonds (distance) P-C4' energy: -23.581
flat angles C4'-P-C4' energy: -29.513
flat angles P-C4'-P energy: -19.890
tors. eta vs tors. theta energy: -48.363
Dist. restrs. and SS energy: 0.111 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 251
Temperature: 1.050000
Total energy: -525.060039 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.060039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.496984 (E_RNA)
where:
Base-Base interactions energy: -382.957
where: short stacking energy: -147.124
Base-Backbone interact. energy: -0.001
local terms energy: -142.538747
where:
bonds (distance) C4'-P energy: -13.980
bonds (distance) P-C4' energy: -29.964
flat angles C4'-P-C4' energy: -28.622
flat angles P-C4'-P energy: -21.380
tors. eta vs tors. theta energy: -48.593
Dist. restrs. and SS energy: 0.437 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 251
Temperature: 1.100000
Total energy: -542.185368 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.185368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.460203 (E_RNA)
where:
Base-Base interactions energy: -391.114
where: short stacking energy: -146.676
Base-Backbone interact. energy: -0.003
local terms energy: -151.343137
where:
bonds (distance) C4'-P energy: -21.450
bonds (distance) P-C4' energy: -27.808
flat angles C4'-P-C4' energy: -27.510
flat angles P-C4'-P energy: -26.961
tors. eta vs tors. theta energy: -47.615
Dist. restrs. and SS energy: 0.275 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 251
Temperature: 1.150000
Total energy: -533.395522 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.395522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.616224 (E_RNA)
where:
Base-Base interactions energy: -384.079
where: short stacking energy: -149.541
Base-Backbone interact. energy: -0.002
local terms energy: -149.534945
where:
bonds (distance) C4'-P energy: -21.589
bonds (distance) P-C4' energy: -27.231
flat angles C4'-P-C4' energy: -27.671
flat angles P-C4'-P energy: -27.697
tors. eta vs tors. theta energy: -45.347
Dist. restrs. and SS energy: 0.221 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 251
Temperature: 1.200000
Total energy: -505.747954 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.747954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.899729 (E_RNA)
where:
Base-Base interactions energy: -372.742
where: short stacking energy: -138.132
Base-Backbone interact. energy: -0.942
local terms energy: -132.215747
where:
bonds (distance) C4'-P energy: -20.082
bonds (distance) P-C4' energy: -18.222
flat angles C4'-P-C4' energy: -28.499
flat angles P-C4'-P energy: -20.727
tors. eta vs tors. theta energy: -44.685
Dist. restrs. and SS energy: 0.152 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 251
Temperature: 1.250000
Total energy: -502.317618 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.317618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.963463 (E_RNA)
where:
Base-Base interactions energy: -355.930
where: short stacking energy: -137.564
Base-Backbone interact. energy: -0.008
local terms energy: -147.025068
where:
bonds (distance) C4'-P energy: -29.090
bonds (distance) P-C4' energy: -29.484
flat angles C4'-P-C4' energy: -22.327
flat angles P-C4'-P energy: -23.056
tors. eta vs tors. theta energy: -43.068
Dist. restrs. and SS energy: 0.646 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 251
Temperature: 1.300000
Total energy: -443.315880 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -443.315880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -445.297565 (E_RNA)
where:
Base-Base interactions energy: -333.998
where: short stacking energy: -111.787
Base-Backbone interact. energy: 0.456
local terms energy: -111.756029
where:
bonds (distance) C4'-P energy: -18.615
bonds (distance) P-C4' energy: -15.807
flat angles C4'-P-C4' energy: -27.640
flat angles P-C4'-P energy: -18.631
tors. eta vs tors. theta energy: -31.063
Dist. restrs. and SS energy: 1.982 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 251
Temperature: 1.350000
Total energy: -435.176887 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -435.176887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -437.046140 (E_RNA)
where:
Base-Base interactions energy: -323.764
where: short stacking energy: -123.177
Base-Backbone interact. energy: 1.440
local terms energy: -114.721907
where:
bonds (distance) C4'-P energy: -24.253
bonds (distance) P-C4' energy: -24.630
flat angles C4'-P-C4' energy: -17.267
flat angles P-C4'-P energy: -13.631
tors. eta vs tors. theta energy: -34.941
Dist. restrs. and SS energy: 1.869 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 252
Temperature: 0.900000
Total energy: -560.996735 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.996735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.128577 (E_RNA)
where:
Base-Base interactions energy: -404.198
where: short stacking energy: -159.630
Base-Backbone interact. energy: -0.004
local terms energy: -156.926159
where:
bonds (distance) C4'-P energy: -28.117
bonds (distance) P-C4' energy: -24.864
flat angles C4'-P-C4' energy: -33.550
flat angles P-C4'-P energy: -20.950
tors. eta vs tors. theta energy: -49.445
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: 8
=====================================
Write number: 252
Temperature: 0.950000
Total energy: -556.265533 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.265533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.517613 (E_RNA)
where:
Base-Base interactions energy: -398.723
where: short stacking energy: -160.255
Base-Backbone interact. energy: -0.009
local terms energy: -157.785226
where:
bonds (distance) C4'-P energy: -26.709
bonds (distance) P-C4' energy: -31.715
flat angles C4'-P-C4' energy: -25.550
flat angles P-C4'-P energy: -24.205
tors. eta vs tors. theta energy: -49.606
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: 9
=====================================
Write number: 252
Temperature: 1.000000
Total energy: -539.854827 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.854827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.163609 (E_RNA)
where:
Base-Base interactions energy: -387.731
where: short stacking energy: -154.529
Base-Backbone interact. energy: -0.009
local terms energy: -152.885548
where:
bonds (distance) C4'-P energy: -24.900
bonds (distance) P-C4' energy: -24.669
flat angles C4'-P-C4' energy: -29.647
flat angles P-C4'-P energy: -26.715
tors. eta vs tors. theta energy: -46.955
Dist. restrs. and SS energy: 0.309 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.461 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 252
Temperature: 1.050000
Total energy: -545.690568 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.690568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.896743 (E_RNA)
where:
Base-Base interactions energy: -391.779
where: short stacking energy: -155.716
Base-Backbone interact. energy: -0.002
local terms energy: -154.115780
where:
bonds (distance) C4'-P energy: -30.327
bonds (distance) P-C4' energy: -27.607
flat angles C4'-P-C4' energy: -30.669
flat angles P-C4'-P energy: -18.176
tors. eta vs tors. theta energy: -47.338
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: 5
=====================================
Write number: 252
Temperature: 1.100000
Total energy: -536.834204 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.834204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.067940 (E_RNA)
where:
Base-Base interactions energy: -385.017
where: short stacking energy: -151.248
Base-Backbone interact. energy: -0.114
local terms energy: -151.936611
where:
bonds (distance) C4'-P energy: -22.403
bonds (distance) P-C4' energy: -25.158
flat angles C4'-P-C4' energy: -30.025
flat angles P-C4'-P energy: -25.087
tors. eta vs tors. theta energy: -49.264
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: 6
=====================================
Write number: 252
Temperature: 1.150000
Total energy: -531.092814 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.092814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.346291 (E_RNA)
where:
Base-Base interactions energy: -385.103
where: short stacking energy: -147.239
Base-Backbone interact. energy: -0.000
local terms energy: -146.242658
where:
bonds (distance) C4'-P energy: -29.488
bonds (distance) P-C4' energy: -18.675
flat angles C4'-P-C4' energy: -32.085
flat angles P-C4'-P energy: -19.348
tors. eta vs tors. theta energy: -46.647
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: 1
=====================================
Write number: 252
Temperature: 1.200000
Total energy: -518.996112 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.996112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.188522 (E_RNA)
where:
Base-Base interactions energy: -387.002
where: short stacking energy: -146.167
Base-Backbone interact. energy: -0.103
local terms energy: -132.083376
where:
bonds (distance) C4'-P energy: -16.588
bonds (distance) P-C4' energy: -22.988
flat angles C4'-P-C4' energy: -29.734
flat angles P-C4'-P energy: -19.185
tors. eta vs tors. theta energy: -43.589
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: 2
=====================================
Write number: 252
Temperature: 1.250000
Total energy: -509.281350 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.281350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.427397 (E_RNA)
where:
Base-Base interactions energy: -368.725
where: short stacking energy: -138.688
Base-Backbone interact. energy: -0.164
local terms energy: -140.538478
where:
bonds (distance) C4'-P energy: -24.984
bonds (distance) P-C4' energy: -20.115
flat angles C4'-P-C4' energy: -27.512
flat angles P-C4'-P energy: -22.683
tors. eta vs tors. theta energy: -45.244
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: 9, replica: 3
=====================================
Write number: 252
Temperature: 1.300000
Total energy: -458.459974 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -458.459974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -459.242099 (E_RNA)
where:
Base-Base interactions energy: -328.743
where: short stacking energy: -120.925
Base-Backbone interact. energy: -0.689
local terms energy: -129.809844
where:
bonds (distance) C4'-P energy: -20.666
bonds (distance) P-C4' energy: -30.510
flat angles C4'-P-C4' energy: -23.380
flat angles P-C4'-P energy: -17.795
tors. eta vs tors. theta energy: -37.460
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: 10, replica: 7
=====================================
Write number: 252
Temperature: 1.350000
Total energy: -436.649935 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -436.649935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -438.658143 (E_RNA)
where:
Base-Base interactions energy: -320.691
where: short stacking energy: -112.797
Base-Backbone interact. energy: 0.098
local terms energy: -118.843717
where:
bonds (distance) C4'-P energy: -22.543
bonds (distance) P-C4' energy: -17.772
flat angles C4'-P-C4' energy: -30.526
flat angles P-C4'-P energy: -14.206
tors. eta vs tors. theta energy: -33.798
Dist. restrs. and SS energy: 2.008 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.779 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 253
Temperature: 0.900000
Total energy: -561.977447 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.977447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.027370 (E_RNA)
where:
Base-Base interactions energy: -394.650
where: short stacking energy: -159.339
Base-Backbone interact. energy: -0.043
local terms energy: -167.334201
where:
bonds (distance) C4'-P energy: -28.684
bonds (distance) P-C4' energy: -34.396
flat angles C4'-P-C4' energy: -29.039
flat angles P-C4'-P energy: -25.698
tors. eta vs tors. theta energy: -49.516
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: 8
=====================================
Write number: 253
Temperature: 0.950000
Total energy: -548.402787 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.402787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.948423 (E_RNA)
where:
Base-Base interactions energy: -389.020
where: short stacking energy: -156.843
Base-Backbone interact. energy: -0.003
local terms energy: -159.925154
where:
bonds (distance) C4'-P energy: -24.886
bonds (distance) P-C4' energy: -30.090
flat angles C4'-P-C4' energy: -32.118
flat angles P-C4'-P energy: -23.274
tors. eta vs tors. theta energy: -49.557
Dist. restrs. and SS energy: 0.546 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 253
Temperature: 1.000000
Total energy: -535.853171 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.853171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.138383 (E_RNA)
where:
Base-Base interactions energy: -384.495
where: short stacking energy: -149.633
Base-Backbone interact. energy: -0.003
local terms energy: -152.331879
where:
bonds (distance) C4'-P energy: -26.784
bonds (distance) P-C4' energy: -21.252
flat angles C4'-P-C4' energy: -35.888
flat angles P-C4'-P energy: -20.404
tors. eta vs tors. theta energy: -48.003
Dist. restrs. and SS energy: 0.285 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.691 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 253
Temperature: 1.050000
Total energy: -538.381019 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.381019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.507957 (E_RNA)
where:
Base-Base interactions energy: -385.190
where: short stacking energy: -151.261
Base-Backbone interact. energy: -0.048
local terms energy: -153.269807
where:
bonds (distance) C4'-P energy: -26.760
bonds (distance) P-C4' energy: -26.983
flat angles C4'-P-C4' energy: -30.244
flat angles P-C4'-P energy: -22.516
tors. eta vs tors. theta energy: -46.767
Dist. restrs. and SS energy: 0.127 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 253
Temperature: 1.100000
Total energy: -522.494083 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.494083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.603916 (E_RNA)
where:
Base-Base interactions energy: -370.621
where: short stacking energy: -146.820
Base-Backbone interact. energy: -0.001
local terms energy: -152.352744
where:
bonds (distance) C4'-P energy: -24.474
bonds (distance) P-C4' energy: -31.635
flat angles C4'-P-C4' energy: -25.653
flat angles P-C4'-P energy: -22.925
tors. eta vs tors. theta energy: -47.666
Dist. restrs. and SS energy: 0.110 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.371 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 253
Temperature: 1.150000
Total energy: -506.687782 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.687782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.822246 (E_RNA)
where:
Base-Base interactions energy: -369.719
where: short stacking energy: -141.786
Base-Backbone interact. energy: -0.379
local terms energy: -136.724052
where:
bonds (distance) C4'-P energy: -24.586
bonds (distance) P-C4' energy: -24.559
flat angles C4'-P-C4' energy: -29.705
flat angles P-C4'-P energy: -17.158
tors. eta vs tors. theta energy: -40.716
Dist. restrs. and SS energy: 0.134 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 253
Temperature: 1.200000
Total energy: -521.151275 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.151275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.461153 (E_RNA)
where:
Base-Base interactions energy: -382.986
where: short stacking energy: -151.127
Base-Backbone interact. energy: -0.015
local terms energy: -138.460244
where:
bonds (distance) C4'-P energy: -20.050
bonds (distance) P-C4' energy: -22.722
flat angles C4'-P-C4' energy: -29.979
flat angles P-C4'-P energy: -18.958
tors. eta vs tors. theta energy: -46.751
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: 3
=====================================
Write number: 253
Temperature: 1.250000
Total energy: -473.354427 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -473.354427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -474.593690 (E_RNA)
where:
Base-Base interactions energy: -351.631
where: short stacking energy: -128.467
Base-Backbone interact. energy: 0.352
local terms energy: -123.313837
where:
bonds (distance) C4'-P energy: -22.611
bonds (distance) P-C4' energy: -19.718
flat angles C4'-P-C4' energy: -25.692
flat angles P-C4'-P energy: -21.469
tors. eta vs tors. theta energy: -33.824
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: 9, replica: 2
=====================================
Write number: 253
Temperature: 1.300000
Total energy: -494.179635 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -494.179635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -494.516883 (E_RNA)
where:
Base-Base interactions energy: -351.059
where: short stacking energy: -130.404
Base-Backbone interact. energy: -0.286
local terms energy: -143.171600
where:
bonds (distance) C4'-P energy: -23.705
bonds (distance) P-C4' energy: -25.683
flat angles C4'-P-C4' energy: -29.787
flat angles P-C4'-P energy: -23.793
tors. eta vs tors. theta energy: -40.203
Dist. restrs. and SS energy: 0.337 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 253
Temperature: 1.350000
Total energy: -443.955386 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -443.955386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -444.667831 (E_RNA)
where:
Base-Base interactions energy: -331.289
where: short stacking energy: -117.586
Base-Backbone interact. energy: 1.761
local terms energy: -115.344431
where:
bonds (distance) C4'-P energy: -14.991
bonds (distance) P-C4' energy: -22.460
flat angles C4'-P-C4' energy: -31.000
flat angles P-C4'-P energy: -12.860
tors. eta vs tors. theta energy: -34.033
Dist. restrs. and SS energy: 0.712 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.205 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 254
Temperature: 0.900000
Total energy: -559.947366 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.947366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.302980 (E_RNA)
where:
Base-Base interactions energy: -399.581
where: short stacking energy: -162.046
Base-Backbone interact. energy: -0.282
local terms energy: -160.439794
where:
bonds (distance) C4'-P energy: -26.450
bonds (distance) P-C4' energy: -25.053
flat angles C4'-P-C4' energy: -34.777
flat angles P-C4'-P energy: -25.443
tors. eta vs tors. theta energy: -48.717
Dist. restrs. and SS energy: 0.356 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 254
Temperature: 0.950000
Total energy: -545.809216 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.809216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.901416 (E_RNA)
where:
Base-Base interactions energy: -384.588
where: short stacking energy: -153.283
Base-Backbone interact. energy: -0.002
local terms energy: -161.310989
where:
bonds (distance) C4'-P energy: -22.467
bonds (distance) P-C4' energy: -30.918
flat angles C4'-P-C4' energy: -34.777
flat angles P-C4'-P energy: -26.298
tors. eta vs tors. theta energy: -46.851
Dist. restrs. and SS energy: 0.092 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 254
Temperature: 1.000000
Total energy: -548.312636 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.312636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.556595 (E_RNA)
where:
Base-Base interactions energy: -391.941
where: short stacking energy: -156.538
Base-Backbone interact. energy: 1.489
local terms energy: -158.104750
where:
bonds (distance) C4'-P energy: -25.337
bonds (distance) P-C4' energy: -28.830
flat angles C4'-P-C4' energy: -30.882
flat angles P-C4'-P energy: -23.312
tors. eta vs tors. theta energy: -49.745
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: 5
=====================================
Write number: 254
Temperature: 1.050000
Total energy: -545.628110 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.628110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.679118 (E_RNA)
where:
Base-Base interactions energy: -385.946
where: short stacking energy: -152.631
Base-Backbone interact. energy: -0.282
local terms energy: -159.451529
where:
bonds (distance) C4'-P energy: -28.138
bonds (distance) P-C4' energy: -32.939
flat angles C4'-P-C4' energy: -32.684
flat angles P-C4'-P energy: -19.107
tors. eta vs tors. theta energy: -46.584
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: 4
=====================================
Write number: 254
Temperature: 1.100000
Total energy: -525.690419 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.690419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.908213 (E_RNA)
where:
Base-Base interactions energy: -380.117
where: short stacking energy: -150.143
Base-Backbone interact. energy: -0.102
local terms energy: -145.688889
where:
bonds (distance) C4'-P energy: -24.813
bonds (distance) P-C4' energy: -27.419
flat angles C4'-P-C4' energy: -29.115
flat angles P-C4'-P energy: -22.108
tors. eta vs tors. theta energy: -42.234
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: 1
=====================================
Write number: 254
Temperature: 1.150000
Total energy: -526.276344 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.276344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.427329 (E_RNA)
where:
Base-Base interactions energy: -394.314
where: short stacking energy: -151.049
Base-Backbone interact. energy: -0.009
local terms energy: -132.550352
where:
bonds (distance) C4'-P energy: -19.049
bonds (distance) P-C4' energy: -14.579
flat angles C4'-P-C4' energy: -29.244
flat angles P-C4'-P energy: -23.186
tors. eta vs tors. theta energy: -46.492
Dist. restrs. and SS energy: 0.151 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.446 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 254
Temperature: 1.200000
Total energy: -456.232941 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -456.232941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -456.438725 (E_RNA)
where:
Base-Base interactions energy: -340.703
where: short stacking energy: -122.330
Base-Backbone interact. energy: 1.793
local terms energy: -117.528787
where:
bonds (distance) C4'-P energy: -20.847
bonds (distance) P-C4' energy: -25.561
flat angles C4'-P-C4' energy: -25.645
flat angles P-C4'-P energy: -15.767
tors. eta vs tors. theta energy: -29.709
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: 6
=====================================
Write number: 254
Temperature: 1.250000
Total energy: -515.090970 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.090970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.400696 (E_RNA)
where:
Base-Base interactions energy: -377.715
where: short stacking energy: -147.747
Base-Backbone interact. energy: -0.454
local terms energy: -137.232401
where:
bonds (distance) C4'-P energy: -25.585
bonds (distance) P-C4' energy: -18.744
flat angles C4'-P-C4' energy: -30.041
flat angles P-C4'-P energy: -19.532
tors. eta vs tors. theta energy: -43.330
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: 2
=====================================
Write number: 254
Temperature: 1.300000
Total energy: -489.659600 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -489.659600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -490.221309 (E_RNA)
where:
Base-Base interactions energy: -355.271
where: short stacking energy: -138.784
Base-Backbone interact. energy: -0.025
local terms energy: -134.925209
where:
bonds (distance) C4'-P energy: -20.277
bonds (distance) P-C4' energy: -24.972
flat angles C4'-P-C4' energy: -26.955
flat angles P-C4'-P energy: -16.940
tors. eta vs tors. theta energy: -45.781
Dist. restrs. and SS energy: 0.562 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 254
Temperature: 1.350000
Total energy: -434.331467 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -434.331467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -435.375276 (E_RNA)
where:
Base-Base interactions energy: -312.014
where: short stacking energy: -114.641
Base-Backbone interact. energy: -0.093
local terms energy: -123.268005
where:
bonds (distance) C4'-P energy: -23.022
bonds (distance) P-C4' energy: -29.008
flat angles C4'-P-C4' energy: -21.977
flat angles P-C4'-P energy: -14.070
tors. eta vs tors. theta energy: -35.192
Dist. restrs. and SS energy: 1.044 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 255
Temperature: 0.900000
Total energy: -568.892158 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -568.892158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -569.104118 (E_RNA)
where:
Base-Base interactions energy: -399.170
where: short stacking energy: -162.080
Base-Backbone interact. energy: -0.244
local terms energy: -169.690457
where:
bonds (distance) C4'-P energy: -31.294
bonds (distance) P-C4' energy: -28.816
flat angles C4'-P-C4' energy: -34.177
flat angles P-C4'-P energy: -23.337
tors. eta vs tors. theta energy: -52.066
Dist. restrs. and SS energy: 0.212 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 255
Temperature: 0.950000
Total energy: -559.465025 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.465025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.565661 (E_RNA)
where:
Base-Base interactions energy: -397.819
where: short stacking energy: -155.137
Base-Backbone interact. energy: -0.581
local terms energy: -161.165277
where:
bonds (distance) C4'-P energy: -26.517
bonds (distance) P-C4' energy: -22.565
flat angles C4'-P-C4' energy: -33.699
flat angles P-C4'-P energy: -28.530
tors. eta vs tors. theta energy: -49.854
Dist. restrs. and SS energy: 0.101 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 255
Temperature: 1.000000
Total energy: -543.325818 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.325818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.669076 (E_RNA)
where:
Base-Base interactions energy: -380.100
where: short stacking energy: -152.233
Base-Backbone interact. energy: -0.008
local terms energy: -164.848839
where:
bonds (distance) C4'-P energy: -28.926
bonds (distance) P-C4' energy: -30.659
flat angles C4'-P-C4' energy: -31.391
flat angles P-C4'-P energy: -25.138
tors. eta vs tors. theta energy: -48.734
Dist. restrs. and SS energy: 1.343 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.288 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 255
Temperature: 1.050000
Total energy: -535.876432 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.876432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.147785 (E_RNA)
where:
Base-Base interactions energy: -389.189
where: short stacking energy: -153.297
Base-Backbone interact. energy: -0.048
local terms energy: -146.910736
where:
bonds (distance) C4'-P energy: -30.987
bonds (distance) P-C4' energy: -26.156
flat angles C4'-P-C4' energy: -28.324
flat angles P-C4'-P energy: -17.955
tors. eta vs tors. theta energy: -43.489
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: 5
=====================================
Write number: 255
Temperature: 1.100000
Total energy: -537.968839 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.968839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.160276 (E_RNA)
where:
Base-Base interactions energy: -385.608
where: short stacking energy: -152.914
Base-Backbone interact. energy: -0.165
local terms energy: -153.946120
where:
bonds (distance) C4'-P energy: -23.530
bonds (distance) P-C4' energy: -28.932
flat angles C4'-P-C4' energy: -32.134
flat angles P-C4'-P energy: -21.785
tors. eta vs tors. theta energy: -47.565
Dist. restrs. and SS energy: 0.191 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.559 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 255
Temperature: 1.150000
Total energy: -516.809166 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.809166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.152510 (E_RNA)
where:
Base-Base interactions energy: -373.239
where: short stacking energy: -147.450
Base-Backbone interact. energy: 1.682
local terms energy: -145.594969
where:
bonds (distance) C4'-P energy: -21.632
bonds (distance) P-C4' energy: -29.696
flat angles C4'-P-C4' energy: -27.604
flat angles P-C4'-P energy: -21.955
tors. eta vs tors. theta energy: -44.708
Dist. restrs. and SS energy: 0.343 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 255
Temperature: 1.200000
Total energy: -468.612811 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -468.612811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -469.287995 (E_RNA)
where:
Base-Base interactions energy: -338.548
where: short stacking energy: -121.290
Base-Backbone interact. energy: 1.629
local terms energy: -132.368647
where:
bonds (distance) C4'-P energy: -25.154
bonds (distance) P-C4' energy: -21.541
flat angles C4'-P-C4' energy: -31.743
flat angles P-C4'-P energy: -21.951
tors. eta vs tors. theta energy: -31.980
Dist. restrs. and SS energy: 0.675 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 255
Temperature: 1.250000
Total energy: -489.131602 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -489.131602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -489.439065 (E_RNA)
where:
Base-Base interactions energy: -345.896
where: short stacking energy: -129.540
Base-Backbone interact. energy: -0.019
local terms energy: -143.523600
where:
bonds (distance) C4'-P energy: -27.721
bonds (distance) P-C4' energy: -27.650
flat angles C4'-P-C4' energy: -26.799
flat angles P-C4'-P energy: -24.445
tors. eta vs tors. theta energy: -36.909
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: 6
=====================================
Write number: 255
Temperature: 1.300000
Total energy: -498.141365 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -498.141365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -498.708857 (E_RNA)
where:
Base-Base interactions energy: -363.170
where: short stacking energy: -139.420
Base-Backbone interact. energy: -0.009
local terms energy: -136.255991
where:
bonds (distance) C4'-P energy: -20.385
bonds (distance) P-C4' energy: -22.425
flat angles C4'-P-C4' energy: -28.311
flat angles P-C4'-P energy: -21.088
tors. eta vs tors. theta energy: -44.046
Dist. restrs. and SS energy: 0.567 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.726 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 255
Temperature: 1.350000
Total energy: -432.744769 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -432.744769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -433.939806 (E_RNA)
where:
Base-Base interactions energy: -311.062
where: short stacking energy: -110.019
Base-Backbone interact. energy: 0.960
local terms energy: -123.837579
where:
bonds (distance) C4'-P energy: -22.596
bonds (distance) P-C4' energy: -25.182
flat angles C4'-P-C4' energy: -25.928
flat angles P-C4'-P energy: -16.027
tors. eta vs tors. theta energy: -34.104
Dist. restrs. and SS energy: 1.195 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 256
Temperature: 0.900000
Total energy: -556.892285 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.892285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.989077 (E_RNA)
where:
Base-Base interactions energy: -399.667
where: short stacking energy: -155.092
Base-Backbone interact. energy: -0.006
local terms energy: -157.316224
where:
bonds (distance) C4'-P energy: -22.450
bonds (distance) P-C4' energy: -28.052
flat angles C4'-P-C4' energy: -32.576
flat angles P-C4'-P energy: -23.826
tors. eta vs tors. theta energy: -50.413
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: 8
=====================================
Write number: 256
Temperature: 0.950000
Total energy: -546.831817 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.831817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.065334 (E_RNA)
where:
Base-Base interactions energy: -383.127
where: short stacking energy: -152.762
Base-Backbone interact. energy: -0.006
local terms energy: -164.947023
where:
bonds (distance) C4'-P energy: -27.944
bonds (distance) P-C4' energy: -33.187
flat angles C4'-P-C4' energy: -32.981
flat angles P-C4'-P energy: -24.818
tors. eta vs tors. theta energy: -46.017
Dist. restrs. and SS energy: 0.234 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.015 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 256
Temperature: 1.000000
Total energy: -549.194677 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.194677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.387789 (E_RNA)
where:
Base-Base interactions energy: -392.282
where: short stacking energy: -156.104
Base-Backbone interact. energy: -0.002
local terms energy: -157.104287
where:
bonds (distance) C4'-P energy: -29.111
bonds (distance) P-C4' energy: -23.963
flat angles C4'-P-C4' energy: -31.353
flat angles P-C4'-P energy: -22.435
tors. eta vs tors. theta energy: -50.241
Dist. restrs. and SS energy: 0.193 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 256
Temperature: 1.050000
Total energy: -528.186611 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.186611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.371438 (E_RNA)
where:
Base-Base interactions energy: -375.370
where: short stacking energy: -147.893
Base-Backbone interact. energy: -0.002
local terms energy: -153.414354
where:
bonds (distance) C4'-P energy: -28.999
bonds (distance) P-C4' energy: -26.623
flat angles C4'-P-C4' energy: -30.454
flat angles P-C4'-P energy: -23.289
tors. eta vs tors. theta energy: -44.049
Dist. restrs. and SS energy: 0.185 (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: 256
Temperature: 1.100000
Total energy: -539.963174 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.963174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.305832 (E_RNA)
where:
Base-Base interactions energy: -383.990
where: short stacking energy: -153.910
Base-Backbone interact. energy: -0.008
local terms energy: -156.308167
where:
bonds (distance) C4'-P energy: -21.925
bonds (distance) P-C4' energy: -30.295
flat angles C4'-P-C4' energy: -32.053
flat angles P-C4'-P energy: -23.053
tors. eta vs tors. theta energy: -48.982
Dist. restrs. and SS energy: 0.343 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 256
Temperature: 1.150000
Total energy: -511.668477 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.668477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.090894 (E_RNA)
where:
Base-Base interactions energy: -370.473
where: short stacking energy: -144.987
Base-Backbone interact. energy: -0.188
local terms energy: -141.430449
where:
bonds (distance) C4'-P energy: -25.688
bonds (distance) P-C4' energy: -25.162
flat angles C4'-P-C4' energy: -24.854
flat angles P-C4'-P energy: -17.809
tors. eta vs tors. theta energy: -47.917
Dist. restrs. and SS energy: 0.422 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 256
Temperature: 1.200000
Total energy: -511.260199 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.260199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.624457 (E_RNA)
where:
Base-Base interactions energy: -369.464
where: short stacking energy: -137.951
Base-Backbone interact. energy: -0.004
local terms energy: -142.155903
where:
bonds (distance) C4'-P energy: -18.266
bonds (distance) P-C4' energy: -27.117
flat angles C4'-P-C4' energy: -29.152
flat angles P-C4'-P energy: -22.571
tors. eta vs tors. theta energy: -45.050
Dist. restrs. and SS energy: 0.364 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 256
Temperature: 1.250000
Total energy: -471.173676 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -471.173676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -471.563158 (E_RNA)
where:
Base-Base interactions energy: -342.537
where: short stacking energy: -126.387
Base-Backbone interact. energy: 4.458
local terms energy: -133.484076
where:
bonds (distance) C4'-P energy: -21.897
bonds (distance) P-C4' energy: -25.513
flat angles C4'-P-C4' energy: -26.966
flat angles P-C4'-P energy: -22.404
tors. eta vs tors. theta energy: -36.704
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: 7
=====================================
Write number: 256
Temperature: 1.300000
Total energy: -440.964069 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -440.964069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -442.031087 (E_RNA)
where:
Base-Base interactions energy: -317.512
where: short stacking energy: -111.870
Base-Backbone interact. energy: 4.401
local terms energy: -128.919557
where:
bonds (distance) C4'-P energy: -26.756
bonds (distance) P-C4' energy: -25.240
flat angles C4'-P-C4' energy: -23.234
flat angles P-C4'-P energy: -21.148
tors. eta vs tors. theta energy: -32.542
Dist. restrs. and SS energy: 1.067 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 256
Temperature: 1.350000
Total energy: -491.129569 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -491.129569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -491.787448 (E_RNA)
where:
Base-Base interactions energy: -350.255
where: short stacking energy: -134.391
Base-Backbone interact. energy: 0.911
local terms energy: -142.443521
where:
bonds (distance) C4'-P energy: -24.811
bonds (distance) P-C4' energy: -25.481
flat angles C4'-P-C4' energy: -30.100
flat angles P-C4'-P energy: -19.434
tors. eta vs tors. theta energy: -42.618
Dist. restrs. and SS energy: 0.658 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 257
Temperature: 0.900000
Total energy: -565.030206 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.030206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.128751 (E_RNA)
where:
Base-Base interactions energy: -390.250
where: short stacking energy: -153.770
Base-Backbone interact. energy: -0.996
local terms energy: -173.883185
where:
bonds (distance) C4'-P energy: -32.093
bonds (distance) P-C4' energy: -33.080
flat angles C4'-P-C4' energy: -34.343
flat angles P-C4'-P energy: -25.548
tors. eta vs tors. theta energy: -48.820
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: 10
=====================================
Write number: 257
Temperature: 0.950000
Total energy: -551.873551 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.873551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.308255 (E_RNA)
where:
Base-Base interactions energy: -394.903
where: short stacking energy: -157.696
Base-Backbone interact. energy: -0.001
local terms energy: -157.403821
where:
bonds (distance) C4'-P energy: -23.035
bonds (distance) P-C4' energy: -30.271
flat angles C4'-P-C4' energy: -32.098
flat angles P-C4'-P energy: -25.360
tors. eta vs tors. theta energy: -46.640
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: 8
=====================================
Write number: 257
Temperature: 1.000000
Total energy: -551.572709 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.572709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.735127 (E_RNA)
where:
Base-Base interactions energy: -384.812
where: short stacking energy: -153.333
Base-Backbone interact. energy: -0.003
local terms energy: -166.920358
where:
bonds (distance) C4'-P energy: -28.517
bonds (distance) P-C4' energy: -28.684
flat angles C4'-P-C4' energy: -36.101
flat angles P-C4'-P energy: -26.105
tors. eta vs tors. theta energy: -47.514
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: 257
Temperature: 1.050000
Total energy: -542.750148 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.750148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.828093 (E_RNA)
where:
Base-Base interactions energy: -385.779
where: short stacking energy: -151.067
Base-Backbone interact. energy: -0.039
local terms energy: -157.009687
where:
bonds (distance) C4'-P energy: -24.235
bonds (distance) P-C4' energy: -26.301
flat angles C4'-P-C4' energy: -34.875
flat angles P-C4'-P energy: -25.630
tors. eta vs tors. theta energy: -45.970
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: 4
=====================================
Write number: 257
Temperature: 1.100000
Total energy: -523.868962 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.868962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.098837 (E_RNA)
where:
Base-Base interactions energy: -372.067
where: short stacking energy: -145.607
Base-Backbone interact. energy: -0.003
local terms energy: -152.179051
where:
bonds (distance) C4'-P energy: -23.046
bonds (distance) P-C4' energy: -27.110
flat angles C4'-P-C4' energy: -30.624
flat angles P-C4'-P energy: -26.071
tors. eta vs tors. theta energy: -45.327
Dist. restrs. and SS energy: 0.230 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.150 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 257
Temperature: 1.150000
Total energy: -504.132567 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.132567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.494078 (E_RNA)
where:
Base-Base interactions energy: -369.969
where: short stacking energy: -141.537
Base-Backbone interact. energy: -0.048
local terms energy: -134.477282
where:
bonds (distance) C4'-P energy: -13.709
bonds (distance) P-C4' energy: -25.067
flat angles C4'-P-C4' energy: -27.363
flat angles P-C4'-P energy: -22.424
tors. eta vs tors. theta energy: -45.914
Dist. restrs. and SS energy: 0.362 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 257
Temperature: 1.200000
Total energy: -505.538529 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.538529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.831198 (E_RNA)
where:
Base-Base interactions energy: -359.571
where: short stacking energy: -137.670
Base-Backbone interact. energy: -0.031
local terms energy: -146.228737
where:
bonds (distance) C4'-P energy: -18.515
bonds (distance) P-C4' energy: -26.435
flat angles C4'-P-C4' energy: -30.634
flat angles P-C4'-P energy: -25.155
tors. eta vs tors. theta energy: -45.491
Dist. restrs. and SS energy: 0.293 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 257
Temperature: 1.250000
Total energy: -447.139206 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -447.139206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -448.720147 (E_RNA)
where:
Base-Base interactions energy: -326.771
where: short stacking energy: -124.188
Base-Backbone interact. energy: -0.284
local terms energy: -121.665394
where:
bonds (distance) C4'-P energy: -25.609
bonds (distance) P-C4' energy: -24.174
flat angles C4'-P-C4' energy: -22.211
flat angles P-C4'-P energy: -17.816
tors. eta vs tors. theta energy: -31.855
Dist. restrs. and SS energy: 1.581 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 257
Temperature: 1.300000
Total energy: -457.639619 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -457.639619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -458.731889 (E_RNA)
where:
Base-Base interactions energy: -327.545
where: short stacking energy: -124.126
Base-Backbone interact. energy: -0.368
local terms energy: -130.818986
where:
bonds (distance) C4'-P energy: -23.535
bonds (distance) P-C4' energy: -23.671
flat angles C4'-P-C4' energy: -26.820
flat angles P-C4'-P energy: -19.311
tors. eta vs tors. theta energy: -37.482
Dist. restrs. and SS energy: 1.092 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 257
Temperature: 1.350000
Total energy: -496.179397 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -496.179397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -496.275680 (E_RNA)
where:
Base-Base interactions energy: -355.071
where: short stacking energy: -137.832
Base-Backbone interact. energy: -0.004
local terms energy: -141.201318
where:
bonds (distance) C4'-P energy: -24.828
bonds (distance) P-C4' energy: -24.499
flat angles C4'-P-C4' energy: -29.617
flat angles P-C4'-P energy: -17.747
tors. eta vs tors. theta energy: -44.510
Dist. restrs. and SS energy: 0.096 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 258
Temperature: 0.900000
Total energy: -563.967942 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.967942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -564.037562 (E_RNA)
where:
Base-Base interactions energy: -404.232
where: short stacking energy: -161.109
Base-Backbone interact. energy: -0.002
local terms energy: -159.803413
where:
bonds (distance) C4'-P energy: -26.689
bonds (distance) P-C4' energy: -28.761
flat angles C4'-P-C4' energy: -32.606
flat angles P-C4'-P energy: -21.566
tors. eta vs tors. theta energy: -50.182
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: 258
Temperature: 0.950000
Total energy: -550.663510 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.663510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.728739 (E_RNA)
where:
Base-Base interactions energy: -389.489
where: short stacking energy: -151.868
Base-Backbone interact. energy: -0.015
local terms energy: -161.223860
where:
bonds (distance) C4'-P energy: -28.607
bonds (distance) P-C4' energy: -30.957
flat angles C4'-P-C4' energy: -32.196
flat angles P-C4'-P energy: -24.059
tors. eta vs tors. theta energy: -45.404
Dist. restrs. and SS energy: 0.065 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 258
Temperature: 1.000000
Total energy: -541.555229 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.555229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.901050 (E_RNA)
where:
Base-Base interactions energy: -382.653
where: short stacking energy: -149.415
Base-Backbone interact. energy: -0.000
local terms energy: -159.469878
where:
bonds (distance) C4'-P energy: -26.010
bonds (distance) P-C4' energy: -27.655
flat angles C4'-P-C4' energy: -32.503
flat angles P-C4'-P energy: -26.100
tors. eta vs tors. theta energy: -47.201
Dist. restrs. and SS energy: 0.346 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.222 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 258
Temperature: 1.050000
Total energy: -538.582477 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.582477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.765138 (E_RNA)
where:
Base-Base interactions energy: -389.481
where: short stacking energy: -149.757
Base-Backbone interact. energy: -0.022
local terms energy: -149.262240
where:
bonds (distance) C4'-P energy: -25.227
bonds (distance) P-C4' energy: -24.809
flat angles C4'-P-C4' energy: -31.540
flat angles P-C4'-P energy: -21.484
tors. eta vs tors. theta energy: -46.202
Dist. restrs. and SS energy: 0.183 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 258
Temperature: 1.100000
Total energy: -526.324743 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.324743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.639736 (E_RNA)
where:
Base-Base interactions energy: -376.250
where: short stacking energy: -152.778
Base-Backbone interact. energy: -0.008
local terms energy: -150.381657
where:
bonds (distance) C4'-P energy: -21.457
bonds (distance) P-C4' energy: -27.080
flat angles C4'-P-C4' energy: -34.273
flat angles P-C4'-P energy: -22.370
tors. eta vs tors. theta energy: -45.202
Dist. restrs. and SS energy: 0.315 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 258
Temperature: 1.150000
Total energy: -505.893894 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.893894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.291387 (E_RNA)
where:
Base-Base interactions energy: -354.852
where: short stacking energy: -137.956
Base-Backbone interact. energy: -0.157
local terms energy: -152.423027
where:
bonds (distance) C4'-P energy: -30.399
bonds (distance) P-C4' energy: -29.818
flat angles C4'-P-C4' energy: -23.222
flat angles P-C4'-P energy: -22.494
tors. eta vs tors. theta energy: -46.490
Dist. restrs. and SS energy: 0.397 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.140 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 258
Temperature: 1.200000
Total energy: -519.237669 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.237669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.650460 (E_RNA)
where:
Base-Base interactions energy: -376.471
where: short stacking energy: -142.648
Base-Backbone interact. energy: -0.503
local terms energy: -142.676542
where:
bonds (distance) C4'-P energy: -19.451
bonds (distance) P-C4' energy: -29.605
flat angles C4'-P-C4' energy: -28.872
flat angles P-C4'-P energy: -18.950
tors. eta vs tors. theta energy: -45.799
Dist. restrs. and SS energy: 0.413 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 258
Temperature: 1.250000
Total energy: -439.260324 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -439.260324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -441.434713 (E_RNA)
where:
Base-Base interactions energy: -321.138
where: short stacking energy: -122.854
Base-Backbone interact. energy: -0.144
local terms energy: -120.153129
where:
bonds (distance) C4'-P energy: -27.455
bonds (distance) P-C4' energy: -22.164
flat angles C4'-P-C4' energy: -26.027
flat angles P-C4'-P energy: -12.159
tors. eta vs tors. theta energy: -32.349
Dist. restrs. and SS energy: 2.174 (S_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: 258
Temperature: 1.300000
Total energy: -498.087082 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -498.087082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -498.513420 (E_RNA)
where:
Base-Base interactions energy: -356.300
where: short stacking energy: -128.750
Base-Backbone interact. energy: -0.007
local terms energy: -142.206768
where:
bonds (distance) C4'-P energy: -30.332
bonds (distance) P-C4' energy: -22.769
flat angles C4'-P-C4' energy: -22.479
flat angles P-C4'-P energy: -22.635
tors. eta vs tors. theta energy: -43.992
Dist. restrs. and SS energy: 0.426 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 258
Temperature: 1.350000
Total energy: -446.768990 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -446.768990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -447.717925 (E_RNA)
where:
Base-Base interactions energy: -310.406
where: short stacking energy: -116.117
Base-Backbone interact. energy: -0.947
local terms energy: -136.365135
where:
bonds (distance) C4'-P energy: -26.089
bonds (distance) P-C4' energy: -29.359
flat angles C4'-P-C4' energy: -26.154
flat angles P-C4'-P energy: -25.484
tors. eta vs tors. theta energy: -29.280
Dist. restrs. and SS energy: 0.949 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 259
Temperature: 0.900000
Total energy: -567.276877 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -567.276877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -567.607680 (E_RNA)
where:
Base-Base interactions energy: -404.141
where: short stacking energy: -162.113
Base-Backbone interact. energy: -0.003
local terms energy: -163.464360
where:
bonds (distance) C4'-P energy: -28.085
bonds (distance) P-C4' energy: -29.414
flat angles C4'-P-C4' energy: -31.282
flat angles P-C4'-P energy: -23.574
tors. eta vs tors. theta energy: -51.109
Dist. restrs. and SS energy: 0.331 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 259
Temperature: 0.950000
Total energy: -552.714786 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.714786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.099777 (E_RNA)
where:
Base-Base interactions energy: -390.729
where: short stacking energy: -150.341
Base-Backbone interact. energy: -0.087
local terms energy: -162.283661
where:
bonds (distance) C4'-P energy: -29.294
bonds (distance) P-C4' energy: -26.337
flat angles C4'-P-C4' energy: -34.308
flat angles P-C4'-P energy: -23.364
tors. eta vs tors. theta energy: -48.980
Dist. restrs. and SS energy: 0.385 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 259
Temperature: 1.000000
Total energy: -535.504804 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.504804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.709781 (E_RNA)
where:
Base-Base interactions energy: -386.445
where: short stacking energy: -150.261
Base-Backbone interact. energy: -0.095
local terms energy: -149.170439
where:
bonds (distance) C4'-P energy: -24.512
bonds (distance) P-C4' energy: -31.594
flat angles C4'-P-C4' energy: -24.671
flat angles P-C4'-P energy: -23.889
tors. eta vs tors. theta energy: -44.505
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: 8
=====================================
Write number: 259
Temperature: 1.050000
Total energy: -540.517840 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.517840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.791989 (E_RNA)
where:
Base-Base interactions energy: -384.404
where: short stacking energy: -152.655
Base-Backbone interact. energy: -0.001
local terms energy: -156.387322
where:
bonds (distance) C4'-P energy: -28.384
bonds (distance) P-C4' energy: -24.352
flat angles C4'-P-C4' energy: -31.106
flat angles P-C4'-P energy: -23.273
tors. eta vs tors. theta energy: -49.273
Dist. restrs. and SS energy: 0.274 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 259
Temperature: 1.100000
Total energy: -517.472851 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.472851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.934797 (E_RNA)
where:
Base-Base interactions energy: -373.512
where: short stacking energy: -140.679
Base-Backbone interact. energy: -0.221
local terms energy: -144.202370
where:
bonds (distance) C4'-P energy: -25.736
bonds (distance) P-C4' energy: -22.305
flat angles C4'-P-C4' energy: -31.486
flat angles P-C4'-P energy: -21.369
tors. eta vs tors. theta energy: -43.307
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: 259
Temperature: 1.150000
Total energy: -527.837408 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.837408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.019899 (E_RNA)
where:
Base-Base interactions energy: -376.807
where: short stacking energy: -148.822
Base-Backbone interact. energy: -0.061
local terms energy: -151.151789
where:
bonds (distance) C4'-P energy: -28.814
bonds (distance) P-C4' energy: -28.552
flat angles C4'-P-C4' energy: -25.049
flat angles P-C4'-P energy: -22.547
tors. eta vs tors. theta energy: -46.189
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: 259
Temperature: 1.200000
Total energy: -516.328312 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.328312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.898598 (E_RNA)
where:
Base-Base interactions energy: -379.470
where: short stacking energy: -149.686
Base-Backbone interact. energy: -0.043
local terms energy: -137.840842
where:
bonds (distance) C4'-P energy: -27.320
bonds (distance) P-C4' energy: -21.938
flat angles C4'-P-C4' energy: -28.542
flat angles P-C4'-P energy: -15.613
tors. eta vs tors. theta energy: -44.427
Dist. restrs. and SS energy: 0.570 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.455 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 259
Temperature: 1.250000
Total energy: -500.376237 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.376237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.803844 (E_RNA)
where:
Base-Base interactions energy: -361.695
where: short stacking energy: -141.353
Base-Backbone interact. energy: -0.047
local terms energy: -139.062013
where:
bonds (distance) C4'-P energy: -24.288
bonds (distance) P-C4' energy: -21.240
flat angles C4'-P-C4' energy: -30.137
flat angles P-C4'-P energy: -19.456
tors. eta vs tors. theta energy: -43.941
Dist. restrs. and SS energy: 0.428 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 259
Temperature: 1.300000
Total energy: -439.832932 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -439.832932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -443.067247 (E_RNA)
where:
Base-Base interactions energy: -318.464
where: short stacking energy: -115.704
Base-Backbone interact. energy: -0.028
local terms energy: -124.575185
where:
bonds (distance) C4'-P energy: -25.532
bonds (distance) P-C4' energy: -23.767
flat angles C4'-P-C4' energy: -28.903
flat angles P-C4'-P energy: -14.216
tors. eta vs tors. theta energy: -32.157
Dist. restrs. and SS energy: 3.234 (S_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: 259
Temperature: 1.350000
Total energy: -449.817073 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -449.817073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -452.417360 (E_RNA)
where:
Base-Base interactions energy: -326.557
where: short stacking energy: -128.205
Base-Backbone interact. energy: -0.308
local terms energy: -125.552331
where:
bonds (distance) C4'-P energy: -22.910
bonds (distance) P-C4' energy: -16.747
flat angles C4'-P-C4' energy: -26.760
flat angles P-C4'-P energy: -21.602
tors. eta vs tors. theta energy: -37.533
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: 5
=====================================
Write number: 260
Temperature: 0.900000
Total energy: -550.769357 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.769357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.163908 (E_RNA)
where:
Base-Base interactions energy: -393.892
where: short stacking energy: -153.202
Base-Backbone interact. energy: -0.043
local terms energy: -157.228723
where:
bonds (distance) C4'-P energy: -30.339
bonds (distance) P-C4' energy: -29.042
flat angles C4'-P-C4' energy: -29.220
flat angles P-C4'-P energy: -21.087
tors. eta vs tors. theta energy: -47.541
Dist. restrs. and SS energy: 0.395 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 260
Temperature: 0.950000
Total energy: -549.322538 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.322538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.467247 (E_RNA)
where:
Base-Base interactions energy: -388.386
where: short stacking energy: -151.895
Base-Backbone interact. energy: -0.026
local terms energy: -161.055136
where:
bonds (distance) C4'-P energy: -28.895
bonds (distance) P-C4' energy: -31.610
flat angles C4'-P-C4' energy: -31.673
flat angles P-C4'-P energy: -23.326
tors. eta vs tors. theta energy: -45.550
Dist. restrs. and SS energy: 0.145 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 260
Temperature: 1.000000
Total energy: -544.786068 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.786068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.997465 (E_RNA)
where:
Base-Base interactions energy: -386.203
where: short stacking energy: -157.079
Base-Backbone interact. energy: -0.012
local terms energy: -158.782669
where:
bonds (distance) C4'-P energy: -27.266
bonds (distance) P-C4' energy: -30.362
flat angles C4'-P-C4' energy: -32.200
flat angles P-C4'-P energy: -21.317
tors. eta vs tors. theta energy: -47.638
Dist. restrs. and SS energy: 0.211 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 260
Temperature: 1.050000
Total energy: -546.225031 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.225031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.612465 (E_RNA)
where:
Base-Base interactions energy: -389.017
where: short stacking energy: -154.175
Base-Backbone interact. energy: -0.001
local terms energy: -157.594164
where:
bonds (distance) C4'-P energy: -28.095
bonds (distance) P-C4' energy: -27.490
flat angles C4'-P-C4' energy: -30.560
flat angles P-C4'-P energy: -23.500
tors. eta vs tors. theta energy: -47.949
Dist. restrs. and SS energy: 0.387 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 260
Temperature: 1.100000
Total energy: -533.505524 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.505524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.901503 (E_RNA)
where:
Base-Base interactions energy: -382.262
where: short stacking energy: -147.242
Base-Backbone interact. energy: -0.111
local terms energy: -151.527628
where:
bonds (distance) C4'-P energy: -27.394
bonds (distance) P-C4' energy: -33.578
flat angles C4'-P-C4' energy: -25.611
flat angles P-C4'-P energy: -19.485
tors. eta vs tors. theta energy: -45.460
Dist. restrs. and SS energy: 0.396 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 260
Temperature: 1.150000
Total energy: -512.804625 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.804625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.410757 (E_RNA)
where:
Base-Base interactions energy: -368.440
where: short stacking energy: -143.270
Base-Backbone interact. energy: -0.173
local terms energy: -144.798582
where:
bonds (distance) C4'-P energy: -25.636
bonds (distance) P-C4' energy: -21.523
flat angles C4'-P-C4' energy: -32.359
flat angles P-C4'-P energy: -21.824
tors. eta vs tors. theta energy: -43.457
Dist. restrs. and SS energy: 0.606 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 260
Temperature: 1.200000
Total energy: -521.713512 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.713512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.091581 (E_RNA)
where:
Base-Base interactions energy: -371.746
where: short stacking energy: -143.659
Base-Backbone interact. energy: -0.002
local terms energy: -150.344010
where:
bonds (distance) C4'-P energy: -27.792
bonds (distance) P-C4' energy: -27.973
flat angles C4'-P-C4' energy: -31.177
flat angles P-C4'-P energy: -16.813
tors. eta vs tors. theta energy: -46.589
Dist. restrs. and SS energy: 0.378 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 260
Temperature: 1.250000
Total energy: -509.085529 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.085529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.449102 (E_RNA)
where:
Base-Base interactions energy: -370.872
where: short stacking energy: -145.565
Base-Backbone interact. energy: -0.059
local terms energy: -138.518334
where:
bonds (distance) C4'-P energy: -20.983
bonds (distance) P-C4' energy: -24.876
flat angles C4'-P-C4' energy: -32.115
flat angles P-C4'-P energy: -15.495
tors. eta vs tors. theta energy: -45.049
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: 7
=====================================
Write number: 260
Temperature: 1.300000
Total energy: -436.510188 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -436.510188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -438.452709 (E_RNA)
where:
Base-Base interactions energy: -315.278
where: short stacking energy: -108.125
Base-Backbone interact. energy: 0.326
local terms energy: -123.501112
where:
bonds (distance) C4'-P energy: -25.924
bonds (distance) P-C4' energy: -26.001
flat angles C4'-P-C4' energy: -25.636
flat angles P-C4'-P energy: -17.339
tors. eta vs tors. theta energy: -28.602
Dist. restrs. and SS energy: 1.943 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 260
Temperature: 1.350000
Total energy: -425.494542 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -425.494542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -426.150616 (E_RNA)
where:
Base-Base interactions energy: -313.371
where: short stacking energy: -115.869
Base-Backbone interact. energy: 1.468
local terms energy: -114.247588
where:
bonds (distance) C4'-P energy: -20.567
bonds (distance) P-C4' energy: -24.381
flat angles C4'-P-C4' energy: -24.532
flat angles P-C4'-P energy: -12.129
tors. eta vs tors. theta energy: -32.638
Dist. restrs. and SS energy: 0.656 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 261
Temperature: 0.900000
Total energy: -558.090043 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.090043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.255794 (E_RNA)
where:
Base-Base interactions energy: -394.901
where: short stacking energy: -156.315
Base-Backbone interact. energy: -0.001
local terms energy: -163.353660
where:
bonds (distance) C4'-P energy: -28.516
bonds (distance) P-C4' energy: -30.237
flat angles C4'-P-C4' energy: -31.996
flat angles P-C4'-P energy: -24.614
tors. eta vs tors. theta energy: -47.991
Dist. restrs. and SS energy: 0.166 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 261
Temperature: 0.950000
Total energy: -564.290977 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -564.290977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -564.535293 (E_RNA)
where:
Base-Base interactions energy: -403.702
where: short stacking energy: -159.522
Base-Backbone interact. energy: -0.002
local terms energy: -160.831502
where:
bonds (distance) C4'-P energy: -22.642
bonds (distance) P-C4' energy: -29.729
flat angles C4'-P-C4' energy: -36.744
flat angles P-C4'-P energy: -25.324
tors. eta vs tors. theta energy: -46.393
Dist. restrs. and SS energy: 0.244 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 261
Temperature: 1.000000
Total energy: -542.118414 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.118414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.366123 (E_RNA)
where:
Base-Base interactions energy: -393.055
where: short stacking energy: -151.363
Base-Backbone interact. energy: 3.527
local terms energy: -152.838299
where:
bonds (distance) C4'-P energy: -25.454
bonds (distance) P-C4' energy: -31.902
flat angles C4'-P-C4' energy: -31.543
flat angles P-C4'-P energy: -15.766
tors. eta vs tors. theta energy: -48.173
Dist. restrs. and SS energy: 0.248 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 261
Temperature: 1.050000
Total energy: -548.314710 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.314710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.415651 (E_RNA)
where:
Base-Base interactions energy: -394.840
where: short stacking energy: -157.154
Base-Backbone interact. energy: -0.266
local terms energy: -153.309741
where:
bonds (distance) C4'-P energy: -23.345
bonds (distance) P-C4' energy: -26.433
flat angles C4'-P-C4' energy: -31.036
flat angles P-C4'-P energy: -19.107
tors. eta vs tors. theta energy: -53.388
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: 5, replica: 2
=====================================
Write number: 261
Temperature: 1.100000
Total energy: -524.944697 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.944697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.224104 (E_RNA)
where:
Base-Base interactions energy: -380.006
where: short stacking energy: -148.901
Base-Backbone interact. energy: -0.006
local terms energy: -145.211951
where:
bonds (distance) C4'-P energy: -27.065
bonds (distance) P-C4' energy: -24.812
flat angles C4'-P-C4' energy: -25.784
flat angles P-C4'-P energy: -20.469
tors. eta vs tors. theta energy: -47.083
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: 6, replica: 6
=====================================
Write number: 261
Temperature: 1.150000
Total energy: -534.307142 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.307142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.801080 (E_RNA)
where:
Base-Base interactions energy: -365.255
where: short stacking energy: -140.781
Base-Backbone interact. energy: 0.543
local terms energy: -170.088857
where:
bonds (distance) C4'-P energy: -28.476
bonds (distance) P-C4' energy: -32.799
flat angles C4'-P-C4' energy: -33.887
flat angles P-C4'-P energy: -24.140
tors. eta vs tors. theta energy: -50.786
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: 4
=====================================
Write number: 261
Temperature: 1.200000
Total energy: -505.168020 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.168020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.480234 (E_RNA)
where:
Base-Base interactions energy: -366.030
where: short stacking energy: -140.611
Base-Backbone interact. energy: -0.043
local terms energy: -139.408000
where:
bonds (distance) C4'-P energy: -26.242
bonds (distance) P-C4' energy: -26.407
flat angles C4'-P-C4' energy: -24.567
flat angles P-C4'-P energy: -20.432
tors. eta vs tors. theta energy: -41.759
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: 261
Temperature: 1.250000
Total energy: -504.281412 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.281412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.756458 (E_RNA)
where:
Base-Base interactions energy: -368.692
where: short stacking energy: -147.718
Base-Backbone interact. energy: -0.003
local terms energy: -136.061074
where:
bonds (distance) C4'-P energy: -22.506
bonds (distance) P-C4' energy: -23.588
flat angles C4'-P-C4' energy: -27.712
flat angles P-C4'-P energy: -15.776
tors. eta vs tors. theta energy: -46.479
Dist. restrs. and SS energy: 0.475 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 261
Temperature: 1.300000
Total energy: -399.762313 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -399.762313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -404.073287 (E_RNA)
where:
Base-Base interactions energy: -282.674
where: short stacking energy: -103.076
Base-Backbone interact. energy: -1.400
local terms energy: -119.999960
where:
bonds (distance) C4'-P energy: -18.887
bonds (distance) P-C4' energy: -25.505
flat angles C4'-P-C4' energy: -33.637
flat angles P-C4'-P energy: -6.152
tors. eta vs tors. theta energy: -35.818
Dist. restrs. and SS energy: 4.311 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 261
Temperature: 1.350000
Total energy: -444.234199 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -444.234199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -446.556069 (E_RNA)
where:
Base-Base interactions energy: -319.840
where: short stacking energy: -118.682
Base-Backbone interact. energy: -0.189
local terms energy: -126.527251
where:
bonds (distance) C4'-P energy: -24.869
bonds (distance) P-C4' energy: -28.152
flat angles C4'-P-C4' energy: -28.335
flat angles P-C4'-P energy: -15.430
tors. eta vs tors. theta energy: -29.740
Dist. restrs. and SS energy: 2.322 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 262
Temperature: 0.900000
Total energy: -565.299241 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.299241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.367978 (E_RNA)
where:
Base-Base interactions energy: -404.955
where: short stacking energy: -161.421
Base-Backbone interact. energy: -0.416
local terms energy: -159.997785
where:
bonds (distance) C4'-P energy: -25.681
bonds (distance) P-C4' energy: -28.068
flat angles C4'-P-C4' energy: -29.711
flat angles P-C4'-P energy: -25.779
tors. eta vs tors. theta energy: -50.759
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: 5
=====================================
Write number: 262
Temperature: 0.950000
Total energy: -555.937276 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.937276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.099382 (E_RNA)
where:
Base-Base interactions energy: -397.024
where: short stacking energy: -155.966
Base-Backbone interact. energy: -0.000
local terms energy: -159.075110
where:
bonds (distance) C4'-P energy: -24.948
bonds (distance) P-C4' energy: -25.386
flat angles C4'-P-C4' energy: -34.553
flat angles P-C4'-P energy: -25.852
tors. eta vs tors. theta energy: -48.336
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: 8
=====================================
Write number: 262
Temperature: 1.000000
Total energy: -542.023604 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.023604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.150696 (E_RNA)
where:
Base-Base interactions energy: -387.944
where: short stacking energy: -148.135
Base-Backbone interact. energy: 0.369
local terms energy: -154.575481
where:
bonds (distance) C4'-P energy: -25.962
bonds (distance) P-C4' energy: -25.925
flat angles C4'-P-C4' energy: -30.508
flat angles P-C4'-P energy: -20.908
tors. eta vs tors. theta energy: -51.273
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: 262
Temperature: 1.050000
Total energy: -531.367123 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.367123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.641053 (E_RNA)
where:
Base-Base interactions energy: -374.143
where: short stacking energy: -141.368
Base-Backbone interact. energy: 0.110
local terms energy: -157.607814
where:
bonds (distance) C4'-P energy: -29.623
bonds (distance) P-C4' energy: -32.781
flat angles C4'-P-C4' energy: -30.269
flat angles P-C4'-P energy: -21.488
tors. eta vs tors. theta energy: -43.446
Dist. restrs. and SS energy: 0.274 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 262
Temperature: 1.100000
Total energy: -542.628182 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.628182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.845989 (E_RNA)
where:
Base-Base interactions energy: -384.244
where: short stacking energy: -152.101
Base-Backbone interact. energy: -0.017
local terms energy: -158.585211
where:
bonds (distance) C4'-P energy: -26.349
bonds (distance) P-C4' energy: -28.721
flat angles C4'-P-C4' energy: -33.579
flat angles P-C4'-P energy: -24.814
tors. eta vs tors. theta energy: -45.123
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: 6
=====================================
Write number: 262
Temperature: 1.150000
Total energy: -530.854433 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.854433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.899088 (E_RNA)
where:
Base-Base interactions energy: -385.768
where: short stacking energy: -147.291
Base-Backbone interact. energy: 0.166
local terms energy: -145.296919
where:
bonds (distance) C4'-P energy: -26.200
bonds (distance) P-C4' energy: -29.936
flat angles C4'-P-C4' energy: -24.537
flat angles P-C4'-P energy: -18.107
tors. eta vs tors. theta energy: -46.517
Dist. restrs. and SS energy: 0.045 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 262
Temperature: 1.200000
Total energy: -512.182186 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.182186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.914829 (E_RNA)
where:
Base-Base interactions energy: -372.344
where: short stacking energy: -148.696
Base-Backbone interact. energy: -0.001
local terms energy: -140.673654
where:
bonds (distance) C4'-P energy: -26.166
bonds (distance) P-C4' energy: -16.113
flat angles C4'-P-C4' energy: -27.661
flat angles P-C4'-P energy: -25.697
tors. eta vs tors. theta energy: -45.036
Dist. restrs. and SS energy: 0.733 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.104 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 262
Temperature: 1.250000
Total energy: -499.987670 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.987670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.433460 (E_RNA)
where:
Base-Base interactions energy: -364.389
where: short stacking energy: -143.595
Base-Backbone interact. energy: -0.027
local terms energy: -136.018069
where:
bonds (distance) C4'-P energy: -25.226
bonds (distance) P-C4' energy: -27.678
flat angles C4'-P-C4' energy: -23.259
flat angles P-C4'-P energy: -16.931
tors. eta vs tors. theta energy: -42.924
Dist. restrs. and SS energy: 0.446 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 262
Temperature: 1.300000
Total energy: -449.059421 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -449.059421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -449.811065 (E_RNA)
where:
Base-Base interactions energy: -335.656
where: short stacking energy: -124.344
Base-Backbone interact. energy: -0.222
local terms energy: -113.933737
where:
bonds (distance) C4'-P energy: -20.420
bonds (distance) P-C4' energy: -20.877
flat angles C4'-P-C4' energy: -25.397
flat angles P-C4'-P energy: -18.414
tors. eta vs tors. theta energy: -28.827
Dist. restrs. and SS energy: 0.752 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 262
Temperature: 1.350000
Total energy: -423.872758 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -423.872758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -425.998750 (E_RNA)
where:
Base-Base interactions energy: -314.600
where: short stacking energy: -112.713
Base-Backbone interact. energy: -0.005
local terms energy: -111.762061
where:
bonds (distance) C4'-P energy: -22.021
bonds (distance) P-C4' energy: -17.435
flat angles C4'-P-C4' energy: -31.083
flat angles P-C4'-P energy: -7.780
tors. eta vs tors. theta energy: -33.444
Dist. restrs. and SS energy: 2.126 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.368 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 263
Temperature: 0.900000
Total energy: -562.502501 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.502501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.619960 (E_RNA)
where:
Base-Base interactions energy: -395.021
where: short stacking energy: -149.064
Base-Backbone interact. energy: -0.007
local terms energy: -167.601640
where:
bonds (distance) C4'-P energy: -31.066
bonds (distance) P-C4' energy: -29.513
flat angles C4'-P-C4' energy: -34.188
flat angles P-C4'-P energy: -24.105
tors. eta vs tors. theta energy: -48.730
Dist. restrs. and SS energy: 0.117 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.009 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 263
Temperature: 0.950000
Total energy: -561.112827 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.112827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.264475 (E_RNA)
where:
Base-Base interactions energy: -398.689
where: short stacking energy: -163.540
Base-Backbone interact. energy: 0.149
local terms energy: -163.191173
where:
bonds (distance) C4'-P energy: -29.512
bonds (distance) P-C4' energy: -31.093
flat angles C4'-P-C4' energy: -33.899
flat angles P-C4'-P energy: -21.199
tors. eta vs tors. theta energy: -47.489
Dist. restrs. and SS energy: 0.152 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.466 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 263
Temperature: 1.000000
Total energy: -548.508963 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.508963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.778776 (E_RNA)
where:
Base-Base interactions energy: -391.156
where: short stacking energy: -152.753
Base-Backbone interact. energy: -0.029
local terms energy: -157.594368
where:
bonds (distance) C4'-P energy: -25.033
bonds (distance) P-C4' energy: -29.783
flat angles C4'-P-C4' energy: -31.312
flat angles P-C4'-P energy: -22.910
tors. eta vs tors. theta energy: -48.557
Dist. restrs. and SS energy: 0.270 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 263
Temperature: 1.050000
Total energy: -543.450021 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.450021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.530323 (E_RNA)
where:
Base-Base interactions energy: -396.306
where: short stacking energy: -159.588
Base-Backbone interact. energy: -0.002
local terms energy: -147.221575
where:
bonds (distance) C4'-P energy: -25.452
bonds (distance) P-C4' energy: -19.271
flat angles C4'-P-C4' energy: -29.825
flat angles P-C4'-P energy: -23.898
tors. eta vs tors. theta energy: -48.775
Dist. restrs. and SS energy: 0.080 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 263
Temperature: 1.100000
Total energy: -536.388454 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.388454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.367782 (E_RNA)
where:
Base-Base interactions energy: -384.587
where: short stacking energy: -149.759
Base-Backbone interact. energy: -0.159
local terms energy: -152.621333
where:
bonds (distance) C4'-P energy: -23.134
bonds (distance) P-C4' energy: -27.444
flat angles C4'-P-C4' energy: -29.244
flat angles P-C4'-P energy: -24.831
tors. eta vs tors. theta energy: -47.968
Dist. restrs. and SS energy: 0.979 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 263
Temperature: 1.150000
Total energy: -512.131926 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.131926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.470717 (E_RNA)
where:
Base-Base interactions energy: -377.070
where: short stacking energy: -144.914
Base-Backbone interact. energy: -0.002
local terms energy: -135.398587
where:
bonds (distance) C4'-P energy: -19.698
bonds (distance) P-C4' energy: -24.578
flat angles C4'-P-C4' energy: -27.945
flat angles P-C4'-P energy: -18.467
tors. eta vs tors. theta energy: -44.710
Dist. restrs. and SS energy: 0.339 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 263
Temperature: 1.200000
Total energy: -515.504010 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.504010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.757520 (E_RNA)
where:
Base-Base interactions energy: -375.138
where: short stacking energy: -151.667
Base-Backbone interact. energy: -0.344
local terms energy: -140.275595
where:
bonds (distance) C4'-P energy: -20.188
bonds (distance) P-C4' energy: -27.124
flat angles C4'-P-C4' energy: -27.023
flat angles P-C4'-P energy: -19.593
tors. eta vs tors. theta energy: -46.347
Dist. restrs. and SS energy: 0.254 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 263
Temperature: 1.250000
Total energy: -514.500261 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.500261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.222920 (E_RNA)
where:
Base-Base interactions energy: -374.592
where: short stacking energy: -143.719
Base-Backbone interact. energy: -0.064
local terms energy: -140.566320
where:
bonds (distance) C4'-P energy: -18.111
bonds (distance) P-C4' energy: -22.750
flat angles C4'-P-C4' energy: -33.123
flat angles P-C4'-P energy: -20.846
tors. eta vs tors. theta energy: -45.735
Dist. restrs. and SS energy: 0.723 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 263
Temperature: 1.300000
Total energy: -446.191866 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -446.191866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -447.199697 (E_RNA)
where:
Base-Base interactions energy: -322.247
where: short stacking energy: -117.528
Base-Backbone interact. energy: -0.582
local terms energy: -124.370759
where:
bonds (distance) C4'-P energy: -21.395
bonds (distance) P-C4' energy: -31.472
flat angles C4'-P-C4' energy: -20.696
flat angles P-C4'-P energy: -20.546
tors. eta vs tors. theta energy: -30.262
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: 10, replica: 7
=====================================
Write number: 263
Temperature: 1.350000
Total energy: -422.144422 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -422.144422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -426.972529 (E_RNA)
where:
Base-Base interactions energy: -307.912
where: short stacking energy: -114.396
Base-Backbone interact. energy: -0.113
local terms energy: -118.947998
where:
bonds (distance) C4'-P energy: -22.391
bonds (distance) P-C4' energy: -22.106
flat angles C4'-P-C4' energy: -23.511
flat angles P-C4'-P energy: -16.310
tors. eta vs tors. theta energy: -34.630
Dist. restrs. and SS energy: 4.828 (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: 5
=====================================
Write number: 264
Temperature: 0.900000
Total energy: -568.944498 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -568.944498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -569.202031 (E_RNA)
where:
Base-Base interactions energy: -397.469
where: short stacking energy: -157.986
Base-Backbone interact. energy: -0.001
local terms energy: -171.731755
where:
bonds (distance) C4'-P energy: -30.526
bonds (distance) P-C4' energy: -34.409
flat angles C4'-P-C4' energy: -33.572
flat angles P-C4'-P energy: -23.879
tors. eta vs tors. theta energy: -49.346
Dist. restrs. and SS energy: 0.258 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 264
Temperature: 0.950000
Total energy: -555.686690 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.686690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.921278 (E_RNA)
where:
Base-Base interactions energy: -398.296
where: short stacking energy: -151.799
Base-Backbone interact. energy: -0.177
local terms energy: -158.434652
where:
bonds (distance) C4'-P energy: -28.889
bonds (distance) P-C4' energy: -27.311
flat angles C4'-P-C4' energy: -33.639
flat angles P-C4'-P energy: -21.400
tors. eta vs tors. theta energy: -47.196
Dist. restrs. and SS energy: 0.235 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.986 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 264
Temperature: 1.000000
Total energy: -546.230386 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.230386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.274530 (E_RNA)
where:
Base-Base interactions energy: -388.980
where: short stacking energy: -149.901
Base-Backbone interact. energy: -0.135
local terms energy: -157.160054
where:
bonds (distance) C4'-P energy: -27.329
bonds (distance) P-C4' energy: -27.258
flat angles C4'-P-C4' energy: -30.317
flat angles P-C4'-P energy: -24.645
tors. eta vs tors. theta energy: -47.611
Dist. restrs. and SS energy: 0.044 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 264
Temperature: 1.050000
Total energy: -547.677239 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.677239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.697371 (E_RNA)
where:
Base-Base interactions energy: -388.777
where: short stacking energy: -152.487
Base-Backbone interact. energy: -0.012
local terms energy: -158.908451
where:
bonds (distance) C4'-P energy: -22.545
bonds (distance) P-C4' energy: -35.510
flat angles C4'-P-C4' energy: -27.764
flat angles P-C4'-P energy: -23.893
tors. eta vs tors. theta energy: -49.197
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: 5, replica: 10
=====================================
Write number: 264
Temperature: 1.100000
Total energy: -536.575608 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.575608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.874883 (E_RNA)
where:
Base-Base interactions energy: -383.768
where: short stacking energy: -147.874
Base-Backbone interact. energy: -0.011
local terms energy: -153.096272
where:
bonds (distance) C4'-P energy: -25.954
bonds (distance) P-C4' energy: -25.119
flat angles C4'-P-C4' energy: -27.405
flat angles P-C4'-P energy: -25.313
tors. eta vs tors. theta energy: -49.306
Dist. restrs. and SS energy: 0.299 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 264
Temperature: 1.150000
Total energy: -514.006141 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.006141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.366453 (E_RNA)
where:
Base-Base interactions energy: -366.397
where: short stacking energy: -146.813
Base-Backbone interact. energy: -0.001
local terms energy: -147.989001
where:
bonds (distance) C4'-P energy: -29.070
bonds (distance) P-C4' energy: -27.738
flat angles C4'-P-C4' energy: -25.748
flat angles P-C4'-P energy: -20.599
tors. eta vs tors. theta energy: -44.834
Dist. restrs. and SS energy: 0.360 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.021 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 264
Temperature: 1.200000
Total energy: -502.588670 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.588670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.769140 (E_RNA)
where:
Base-Base interactions energy: -376.516
where: short stacking energy: -145.986
Base-Backbone interact. energy: -0.001
local terms energy: -126.257070
where:
bonds (distance) C4'-P energy: -16.203
bonds (distance) P-C4' energy: -22.905
flat angles C4'-P-C4' energy: -24.734
flat angles P-C4'-P energy: -18.061
tors. eta vs tors. theta energy: -44.354
Dist. restrs. and SS energy: 0.180 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.006 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 264
Temperature: 1.250000
Total energy: -508.002585 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.002585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.645731 (E_RNA)
where:
Base-Base interactions energy: -370.648
where: short stacking energy: -147.834
Base-Backbone interact. energy: -0.004
local terms energy: -137.993491
where:
bonds (distance) C4'-P energy: -25.228
bonds (distance) P-C4' energy: -23.368
flat angles C4'-P-C4' energy: -24.229
flat angles P-C4'-P energy: -19.280
tors. eta vs tors. theta energy: -45.888
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: 264
Temperature: 1.300000
Total energy: -434.701439 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -434.701439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -435.765758 (E_RNA)
where:
Base-Base interactions energy: -314.558
where: short stacking energy: -119.726
Base-Backbone interact. energy: -0.679
local terms energy: -120.528730
where:
bonds (distance) C4'-P energy: -18.087
bonds (distance) P-C4' energy: -24.513
flat angles C4'-P-C4' energy: -24.772
flat angles P-C4'-P energy: -19.687
tors. eta vs tors. theta energy: -33.470
Dist. restrs. and SS energy: 1.064 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 264
Temperature: 1.350000
Total energy: -390.504242 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -390.504242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -397.065244 (E_RNA)
where:
Base-Base interactions energy: -277.573
where: short stacking energy: -102.571
Base-Backbone interact. energy: -0.059
local terms energy: -119.432908
where:
bonds (distance) C4'-P energy: -27.143
bonds (distance) P-C4' energy: -25.987
flat angles C4'-P-C4' energy: -21.964
flat angles P-C4'-P energy: -12.731
tors. eta vs tors. theta energy: -31.608
Dist. restrs. and SS energy: 6.561 (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: 5
=====================================
Write number: 265
Temperature: 0.900000
Total energy: -563.284209 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.284209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.441369 (E_RNA)
where:
Base-Base interactions energy: -398.767
where: short stacking energy: -159.463
Base-Backbone interact. energy: -0.013
local terms energy: -164.660738
where:
bonds (distance) C4'-P energy: -27.050
bonds (distance) P-C4' energy: -32.887
flat angles C4'-P-C4' energy: -31.825
flat angles P-C4'-P energy: -22.223
tors. eta vs tors. theta energy: -50.676
Dist. restrs. and SS energy: 0.157 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 265
Temperature: 0.950000
Total energy: -543.039089 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.039089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.175256 (E_RNA)
where:
Base-Base interactions energy: -391.171
where: short stacking energy: -153.258
Base-Backbone interact. energy: -0.013
local terms energy: -151.990882
where:
bonds (distance) C4'-P energy: -25.840
bonds (distance) P-C4' energy: -26.976
flat angles C4'-P-C4' energy: -29.194
flat angles P-C4'-P energy: -21.102
tors. eta vs tors. theta energy: -48.879
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: 9
=====================================
Write number: 265
Temperature: 1.000000
Total energy: -552.004992 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.004992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.362728 (E_RNA)
where:
Base-Base interactions energy: -394.215
where: short stacking energy: -156.499
Base-Backbone interact. energy: -0.002
local terms energy: -158.145257
where:
bonds (distance) C4'-P energy: -29.799
bonds (distance) P-C4' energy: -26.640
flat angles C4'-P-C4' energy: -31.077
flat angles P-C4'-P energy: -25.189
tors. eta vs tors. theta energy: -45.440
Dist. restrs. and SS energy: 0.358 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 265
Temperature: 1.050000
Total energy: -536.980392 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.980392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.070961 (E_RNA)
where:
Base-Base interactions energy: -388.454
where: short stacking energy: -155.827
Base-Backbone interact. energy: -0.005
local terms energy: -148.612358
where:
bonds (distance) C4'-P energy: -18.360
bonds (distance) P-C4' energy: -25.361
flat angles C4'-P-C4' energy: -33.354
flat angles P-C4'-P energy: -23.878
tors. eta vs tors. theta energy: -47.659
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: 5, replica: 10
=====================================
Write number: 265
Temperature: 1.100000
Total energy: -529.663439 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.663439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.175199 (E_RNA)
where:
Base-Base interactions energy: -376.465
where: short stacking energy: -147.248
Base-Backbone interact. energy: -0.020
local terms energy: -153.690487
where:
bonds (distance) C4'-P energy: -26.483
bonds (distance) P-C4' energy: -28.415
flat angles C4'-P-C4' energy: -29.320
flat angles P-C4'-P energy: -21.887
tors. eta vs tors. theta energy: -47.586
Dist. restrs. and SS energy: 0.512 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 265
Temperature: 1.150000
Total energy: -523.552815 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.552815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.683558 (E_RNA)
where:
Base-Base interactions energy: -382.641
where: short stacking energy: -148.664
Base-Backbone interact. energy: -0.042
local terms energy: -141.000000
where:
bonds (distance) C4'-P energy: -19.791
bonds (distance) P-C4' energy: -28.901
flat angles C4'-P-C4' energy: -24.533
flat angles P-C4'-P energy: -18.209
tors. eta vs tors. theta energy: -49.566
Dist. restrs. and SS energy: 0.131 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 265
Temperature: 1.200000
Total energy: -518.018722 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.018722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.316352 (E_RNA)
where:
Base-Base interactions energy: -373.431
where: short stacking energy: -140.272
Base-Backbone interact. energy: -0.001
local terms energy: -144.883663
where:
bonds (distance) C4'-P energy: -22.546
bonds (distance) P-C4' energy: -27.823
flat angles C4'-P-C4' energy: -25.331
flat angles P-C4'-P energy: -21.390
tors. eta vs tors. theta energy: -47.793
Dist. restrs. and SS energy: 0.298 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 265
Temperature: 1.250000
Total energy: -473.751776 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -473.751776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -475.793553 (E_RNA)
where:
Base-Base interactions energy: -354.522
where: short stacking energy: -131.963
Base-Backbone interact. energy: 1.406
local terms energy: -122.677185
where:
bonds (distance) C4'-P energy: -21.494
bonds (distance) P-C4' energy: -24.224
flat angles C4'-P-C4' energy: -25.292
flat angles P-C4'-P energy: -17.784
tors. eta vs tors. theta energy: -33.883
Dist. restrs. and SS energy: 2.042 (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: 6
=====================================
Write number: 265
Temperature: 1.300000
Total energy: -505.480227 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.480227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.151356 (E_RNA)
where:
Base-Base interactions energy: -362.248
where: short stacking energy: -143.255
Base-Backbone interact. energy: -0.109
local terms energy: -143.794358
where:
bonds (distance) C4'-P energy: -27.861
bonds (distance) P-C4' energy: -24.721
flat angles C4'-P-C4' energy: -26.191
flat angles P-C4'-P energy: -21.089
tors. eta vs tors. theta energy: -43.932
Dist. restrs. and SS energy: 0.671 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 265
Temperature: 1.350000
Total energy: -401.889973 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -401.889973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -404.681678 (E_RNA)
where:
Base-Base interactions energy: -295.806
where: short stacking energy: -94.319
Base-Backbone interact. energy: -0.015
local terms energy: -108.860857
where:
bonds (distance) C4'-P energy: -13.450
bonds (distance) P-C4' energy: -28.794
flat angles C4'-P-C4' energy: -22.534
flat angles P-C4'-P energy: -15.380
tors. eta vs tors. theta energy: -28.702
Dist. restrs. and SS energy: 2.792 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 266
Temperature: 0.900000
Total energy: -552.530621 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.530621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.754717 (E_RNA)
where:
Base-Base interactions energy: -399.696
where: short stacking energy: -162.928
Base-Backbone interact. energy: -0.003
local terms energy: -153.056088
where:
bonds (distance) C4'-P energy: -28.493
bonds (distance) P-C4' energy: -31.385
flat angles C4'-P-C4' energy: -26.470
flat angles P-C4'-P energy: -18.850
tors. eta vs tors. theta energy: -47.859
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: 5
=====================================
Write number: 266
Temperature: 0.950000
Total energy: -561.921906 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.921906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.057378 (E_RNA)
where:
Base-Base interactions energy: -394.488
where: short stacking energy: -157.698
Base-Backbone interact. energy: -0.001
local terms energy: -167.921681
where:
bonds (distance) C4'-P energy: -29.375
bonds (distance) P-C4' energy: -29.939
flat angles C4'-P-C4' energy: -30.903
flat angles P-C4'-P energy: -27.892
tors. eta vs tors. theta energy: -49.813
Dist. restrs. and SS energy: 0.135 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.353 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 266
Temperature: 1.000000
Total energy: -544.602552 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.602552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.982864 (E_RNA)
where:
Base-Base interactions energy: -385.586
where: short stacking energy: -150.545
Base-Backbone interact. energy: -0.212
local terms energy: -159.185067
where:
bonds (distance) C4'-P energy: -29.667
bonds (distance) P-C4' energy: -26.879
flat angles C4'-P-C4' energy: -29.649
flat angles P-C4'-P energy: -25.263
tors. eta vs tors. theta energy: -47.726
Dist. restrs. and SS energy: 0.380 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 266
Temperature: 1.050000
Total energy: -539.897277 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.897277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.178591 (E_RNA)
where:
Base-Base interactions energy: -386.946
where: short stacking energy: -149.781
Base-Backbone interact. energy: -0.122
local terms energy: -153.110320
where:
bonds (distance) C4'-P energy: -25.847
bonds (distance) P-C4' energy: -22.510
flat angles C4'-P-C4' energy: -34.525
flat angles P-C4'-P energy: -24.365
tors. eta vs tors. theta energy: -45.864
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: 266
Temperature: 1.100000
Total energy: -529.719864 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.719864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.032457 (E_RNA)
where:
Base-Base interactions energy: -381.743
where: short stacking energy: -145.529
Base-Backbone interact. energy: -0.011
local terms energy: -148.279333
where:
bonds (distance) C4'-P energy: -23.050
bonds (distance) P-C4' energy: -25.464
flat angles C4'-P-C4' energy: -34.408
flat angles P-C4'-P energy: -19.385
tors. eta vs tors. theta energy: -45.971
Dist. restrs. and SS energy: 0.313 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 266
Temperature: 1.150000
Total energy: -543.192751 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.192751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.406172 (E_RNA)
where:
Base-Base interactions energy: -387.965
where: short stacking energy: -155.550
Base-Backbone interact. energy: -0.030
local terms energy: -155.410942
where:
bonds (distance) C4'-P energy: -19.581
bonds (distance) P-C4' energy: -29.566
flat angles C4'-P-C4' energy: -31.431
flat angles P-C4'-P energy: -25.001
tors. eta vs tors. theta energy: -49.832
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: 1
=====================================
Write number: 266
Temperature: 1.200000
Total energy: -514.762845 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.762845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.008669 (E_RNA)
where:
Base-Base interactions energy: -361.946
where: short stacking energy: -136.671
Base-Backbone interact. energy: -0.227
local terms energy: -152.835032
where:
bonds (distance) C4'-P energy: -29.361
bonds (distance) P-C4' energy: -30.164
flat angles C4'-P-C4' energy: -32.116
flat angles P-C4'-P energy: -18.152
tors. eta vs tors. theta energy: -43.042
Dist. restrs. and SS energy: 0.246 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 266
Temperature: 1.250000
Total energy: -468.406002 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -468.406002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -468.607306 (E_RNA)
where:
Base-Base interactions energy: -344.353
where: short stacking energy: -127.916
Base-Backbone interact. energy: -0.564
local terms energy: -123.690484
where:
bonds (distance) C4'-P energy: -24.011
bonds (distance) P-C4' energy: -24.979
flat angles C4'-P-C4' energy: -26.187
flat angles P-C4'-P energy: -18.201
tors. eta vs tors. theta energy: -30.312
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: 6
=====================================
Write number: 266
Temperature: 1.300000
Total energy: -502.818166 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.818166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.498094 (E_RNA)
where:
Base-Base interactions energy: -369.891
where: short stacking energy: -140.628
Base-Backbone interact. energy: -0.053
local terms energy: -133.553586
where:
bonds (distance) C4'-P energy: -23.835
bonds (distance) P-C4' energy: -22.961
flat angles C4'-P-C4' energy: -28.161
flat angles P-C4'-P energy: -13.316
tors. eta vs tors. theta energy: -45.281
Dist. restrs. and SS energy: 0.680 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 266
Temperature: 1.350000
Total energy: -414.837191 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -414.837191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -419.813094 (E_RNA)
where:
Base-Base interactions energy: -299.664
where: short stacking energy: -117.841
Base-Backbone interact. energy: 0.262
local terms energy: -120.411687
where:
bonds (distance) C4'-P energy: -23.190
bonds (distance) P-C4' energy: -19.844
flat angles C4'-P-C4' energy: -26.685
flat angles P-C4'-P energy: -16.146
tors. eta vs tors. theta energy: -34.548
Dist. restrs. and SS energy: 4.976 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 267
Temperature: 0.900000
Total energy: -545.334371 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.334371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.556505 (E_RNA)
where:
Base-Base interactions energy: -398.404
where: short stacking energy: -153.215
Base-Backbone interact. energy: 0.402
local terms energy: -147.554364
where:
bonds (distance) C4'-P energy: -18.723
bonds (distance) P-C4' energy: -30.520
flat angles C4'-P-C4' energy: -32.635
flat angles P-C4'-P energy: -20.163
tors. eta vs tors. theta energy: -45.513
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: 8
=====================================
Write number: 267
Temperature: 0.950000
Total energy: -546.024672 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.024672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.638664 (E_RNA)
where:
Base-Base interactions energy: -393.129
where: short stacking energy: -160.951
Base-Backbone interact. energy: -0.016
local terms energy: -153.493248
where:
bonds (distance) C4'-P energy: -28.980
bonds (distance) P-C4' energy: -25.015
flat angles C4'-P-C4' energy: -28.779
flat angles P-C4'-P energy: -22.069
tors. eta vs tors. theta energy: -48.650
Dist. restrs. and SS energy: 0.614 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 267
Temperature: 1.000000
Total energy: -542.462350 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.462350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.732403 (E_RNA)
where:
Base-Base interactions energy: -387.089
where: short stacking energy: -154.131
Base-Backbone interact. energy: -0.004
local terms energy: -156.363886
where:
bonds (distance) C4'-P energy: -28.346
bonds (distance) P-C4' energy: -29.333
flat angles C4'-P-C4' energy: -25.153
flat angles P-C4'-P energy: -22.269
tors. eta vs tors. theta energy: -51.263
Dist. restrs. and SS energy: 0.270 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.724 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 267
Temperature: 1.050000
Total energy: -543.488991 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.488991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.749617 (E_RNA)
where:
Base-Base interactions energy: -391.509
where: short stacking energy: -155.188
Base-Backbone interact. energy: -0.002
local terms energy: -152.238419
where:
bonds (distance) C4'-P energy: -22.807
bonds (distance) P-C4' energy: -23.259
flat angles C4'-P-C4' energy: -33.413
flat angles P-C4'-P energy: -23.984
tors. eta vs tors. theta energy: -48.775
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: 267
Temperature: 1.100000
Total energy: -528.479704 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.479704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.991437 (E_RNA)
where:
Base-Base interactions energy: -380.817
where: short stacking energy: -153.023
Base-Backbone interact. energy: -0.007
local terms energy: -148.221574
where:
bonds (distance) C4'-P energy: -21.805
bonds (distance) P-C4' energy: -28.040
flat angles C4'-P-C4' energy: -26.601
flat angles P-C4'-P energy: -22.173
tors. eta vs tors. theta energy: -49.603
Dist. restrs. and SS energy: 0.512 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.054 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 267
Temperature: 1.150000
Total energy: -514.480357 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.480357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.564466 (E_RNA)
where:
Base-Base interactions energy: -360.994
where: short stacking energy: -127.827
Base-Backbone interact. energy: -0.002
local terms energy: -153.568073
where:
bonds (distance) C4'-P energy: -23.987
bonds (distance) P-C4' energy: -32.155
flat angles C4'-P-C4' energy: -31.598
flat angles P-C4'-P energy: -22.138
tors. eta vs tors. theta energy: -43.690
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: 7, replica: 10
=====================================
Write number: 267
Temperature: 1.200000
Total energy: -513.347262 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.347262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.485471 (E_RNA)
where:
Base-Base interactions energy: -369.459
where: short stacking energy: -142.576
Base-Backbone interact. energy: -0.005
local terms energy: -144.022000
where:
bonds (distance) C4'-P energy: -24.036
bonds (distance) P-C4' energy: -24.248
flat angles C4'-P-C4' energy: -28.696
flat angles P-C4'-P energy: -24.818
tors. eta vs tors. theta energy: -42.225
Dist. restrs. and SS energy: 0.138 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 267
Temperature: 1.250000
Total energy: -504.530138 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.530138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.724214 (E_RNA)
where:
Base-Base interactions energy: -368.490
where: short stacking energy: -138.996
Base-Backbone interact. energy: -0.003
local terms energy: -136.231826
where:
bonds (distance) C4'-P energy: -24.404
bonds (distance) P-C4' energy: -24.307
flat angles C4'-P-C4' energy: -28.279
flat angles P-C4'-P energy: -14.625
tors. eta vs tors. theta energy: -44.617
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: 9, replica: 3
=====================================
Write number: 267
Temperature: 1.300000
Total energy: -442.935139 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -442.935139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -443.931988 (E_RNA)
where:
Base-Base interactions energy: -336.519
where: short stacking energy: -129.501
Base-Backbone interact. energy: 0.129
local terms energy: -107.541360
where:
bonds (distance) C4'-P energy: -20.166
bonds (distance) P-C4' energy: -18.140
flat angles C4'-P-C4' energy: -22.085
flat angles P-C4'-P energy: -19.482
tors. eta vs tors. theta energy: -27.668
Dist. restrs. and SS energy: 0.997 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 267
Temperature: 1.350000
Total energy: -426.974270 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -426.974270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -433.669402 (E_RNA)
where:
Base-Base interactions energy: -294.725
where: short stacking energy: -115.011
Base-Backbone interact. energy: -0.666
local terms energy: -138.278430
where:
bonds (distance) C4'-P energy: -25.580
bonds (distance) P-C4' energy: -29.440
flat angles C4'-P-C4' energy: -28.632
flat angles P-C4'-P energy: -18.908
tors. eta vs tors. theta energy: -35.718
Dist. restrs. and SS energy: 6.695 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 268
Temperature: 0.900000
Total energy: -554.632388 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.632388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.673724 (E_RNA)
where:
Base-Base interactions energy: -393.108
where: short stacking energy: -156.931
Base-Backbone interact. energy: -0.003
local terms energy: -161.562411
where:
bonds (distance) C4'-P energy: -27.133
bonds (distance) P-C4' energy: -26.604
flat angles C4'-P-C4' energy: -33.028
flat angles P-C4'-P energy: -26.378
tors. eta vs tors. theta energy: -48.420
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: 2
=====================================
Write number: 268
Temperature: 0.950000
Total energy: -547.305478 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.305478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.495406 (E_RNA)
where:
Base-Base interactions energy: -396.138
where: short stacking energy: -155.883
Base-Backbone interact. energy: -0.001
local terms energy: -151.356843
where:
bonds (distance) C4'-P energy: -28.475
bonds (distance) P-C4' energy: -17.290
flat angles C4'-P-C4' energy: -33.477
flat angles P-C4'-P energy: -22.346
tors. eta vs tors. theta energy: -49.769
Dist. restrs. and SS energy: 0.190 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 268
Temperature: 1.000000
Total energy: -537.714453 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.714453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.027776 (E_RNA)
where:
Base-Base interactions energy: -392.220
where: short stacking energy: -154.055
Base-Backbone interact. energy: -0.031
local terms energy: -146.593778
where:
bonds (distance) C4'-P energy: -23.507
bonds (distance) P-C4' energy: -22.978
flat angles C4'-P-C4' energy: -32.298
flat angles P-C4'-P energy: -20.722
tors. eta vs tors. theta energy: -47.089
Dist. restrs. and SS energy: 0.313 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.817 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 268
Temperature: 1.050000
Total energy: -540.429574 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.429574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.634102 (E_RNA)
where:
Base-Base interactions energy: -390.234
where: short stacking energy: -156.496
Base-Backbone interact. energy: -0.595
local terms energy: -150.832056
where:
bonds (distance) C4'-P energy: -21.979
bonds (distance) P-C4' energy: -25.345
flat angles C4'-P-C4' energy: -34.038
flat angles P-C4'-P energy: -21.601
tors. eta vs tors. theta energy: -47.870
Dist. restrs. and SS energy: 0.205 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.027 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 268
Temperature: 1.100000
Total energy: -537.295358 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.295358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.494450 (E_RNA)
where:
Base-Base interactions energy: -385.717
where: short stacking energy: -158.666
Base-Backbone interact. energy: -0.029
local terms energy: -151.748673
where:
bonds (distance) C4'-P energy: -25.345
bonds (distance) P-C4' energy: -22.554
flat angles C4'-P-C4' energy: -33.241
flat angles P-C4'-P energy: -23.451
tors. eta vs tors. theta energy: -47.158
Dist. restrs. and SS energy: 0.199 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 268
Temperature: 1.150000
Total energy: -526.765456 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.765456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.294938 (E_RNA)
where:
Base-Base interactions energy: -376.113
where: short stacking energy: -143.443
Base-Backbone interact. energy: -0.066
local terms energy: -151.385438
where:
bonds (distance) C4'-P energy: -23.872
bonds (distance) P-C4' energy: -28.895
flat angles C4'-P-C4' energy: -29.381
flat angles P-C4'-P energy: -23.349
tors. eta vs tors. theta energy: -45.889
Dist. restrs. and SS energy: 0.529 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.270 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 268
Temperature: 1.200000
Total energy: -517.974925 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.974925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.535373 (E_RNA)
where:
Base-Base interactions energy: -379.763
where: short stacking energy: -149.327
Base-Backbone interact. energy: -0.003
local terms energy: -138.768672
where:
bonds (distance) C4'-P energy: -19.123
bonds (distance) P-C4' energy: -22.327
flat angles C4'-P-C4' energy: -32.955
flat angles P-C4'-P energy: -18.531
tors. eta vs tors. theta energy: -45.832
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: 6
=====================================
Write number: 268
Temperature: 1.250000
Total energy: -481.779627 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -481.779627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -482.123950 (E_RNA)
where:
Base-Base interactions energy: -351.670
where: short stacking energy: -130.649
Base-Backbone interact. energy: -0.260
local terms energy: -130.193723
where:
bonds (distance) C4'-P energy: -21.958
bonds (distance) P-C4' energy: -19.955
flat angles C4'-P-C4' energy: -24.185
flat angles P-C4'-P energy: -17.660
tors. eta vs tors. theta energy: -46.435
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: 3
=====================================
Write number: 268
Temperature: 1.300000
Total energy: -430.897707 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -430.897707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -433.275696 (E_RNA)
where:
Base-Base interactions energy: -308.493
where: short stacking energy: -125.755
Base-Backbone interact. energy: -0.525
local terms energy: -124.257567
where:
bonds (distance) C4'-P energy: -20.370
bonds (distance) P-C4' energy: -26.975
flat angles C4'-P-C4' energy: -25.672
flat angles P-C4'-P energy: -17.230
tors. eta vs tors. theta energy: -34.010
Dist. restrs. and SS energy: 2.378 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 268
Temperature: 1.350000
Total energy: -408.026362 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -408.026362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -414.890846 (E_RNA)
where:
Base-Base interactions energy: -304.052
where: short stacking energy: -114.643
Base-Backbone interact. energy: -0.290
local terms energy: -110.548755
where:
bonds (distance) C4'-P energy: -25.740
bonds (distance) P-C4' energy: -13.416
flat angles C4'-P-C4' energy: -25.548
flat angles P-C4'-P energy: -16.448
tors. eta vs tors. theta energy: -29.397
Dist. restrs. and SS energy: 6.864 (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: 8
=====================================
Write number: 269
Temperature: 0.900000
Total energy: -558.628314 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.628314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.842836 (E_RNA)
where:
Base-Base interactions energy: -392.250
where: short stacking energy: -154.546
Base-Backbone interact. energy: -0.000
local terms energy: -166.592220
where:
bonds (distance) C4'-P energy: -29.542
bonds (distance) P-C4' energy: -29.512
flat angles C4'-P-C4' energy: -34.119
flat angles P-C4'-P energy: -26.929
tors. eta vs tors. theta energy: -46.490
Dist. restrs. and SS energy: 0.215 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 269
Temperature: 0.950000
Total energy: -545.923688 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.923688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.464107 (E_RNA)
where:
Base-Base interactions energy: -391.564
where: short stacking energy: -156.888
Base-Backbone interact. energy: -0.004
local terms energy: -156.686226
where:
bonds (distance) C4'-P energy: -28.775
bonds (distance) P-C4' energy: -22.903
flat angles C4'-P-C4' energy: -28.819
flat angles P-C4'-P energy: -26.168
tors. eta vs tors. theta energy: -50.021
Dist. restrs. and SS energy: 0.540 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.790 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 269
Temperature: 1.000000
Total energy: -532.045067 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.045067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.270290 (E_RNA)
where:
Base-Base interactions energy: -384.126
where: short stacking energy: -151.248
Base-Backbone interact. energy: -0.219
local terms energy: -147.924845
where:
bonds (distance) C4'-P energy: -26.201
bonds (distance) P-C4' energy: -28.423
flat angles C4'-P-C4' energy: -26.777
flat angles P-C4'-P energy: -20.159
tors. eta vs tors. theta energy: -46.364
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: 1
=====================================
Write number: 269
Temperature: 1.050000
Total energy: -545.404401 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.404401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.714753 (E_RNA)
where:
Base-Base interactions energy: -384.552
where: short stacking energy: -151.237
Base-Backbone interact. energy: -0.042
local terms energy: -161.121287
where:
bonds (distance) C4'-P energy: -23.225
bonds (distance) P-C4' energy: -32.020
flat angles C4'-P-C4' energy: -32.154
flat angles P-C4'-P energy: -24.558
tors. eta vs tors. theta energy: -49.164
Dist. restrs. and SS energy: 0.310 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 269
Temperature: 1.100000
Total energy: -535.534572 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.534572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.762651 (E_RNA)
where:
Base-Base interactions energy: -381.712
where: short stacking energy: -148.371
Base-Backbone interact. energy: -0.167
local terms energy: -153.883460
where:
bonds (distance) C4'-P energy: -26.097
bonds (distance) P-C4' energy: -22.504
flat angles C4'-P-C4' energy: -30.626
flat angles P-C4'-P energy: -27.658
tors. eta vs tors. theta energy: -46.999
Dist. restrs. and SS energy: 0.228 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 269
Temperature: 1.150000
Total energy: -537.471755 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.471755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.688609 (E_RNA)
where:
Base-Base interactions energy: -387.011
where: short stacking energy: -153.078
Base-Backbone interact. energy: -0.398
local terms energy: -150.279568
where:
bonds (distance) C4'-P energy: -27.817
bonds (distance) P-C4' energy: -24.453
flat angles C4'-P-C4' energy: -30.305
flat angles P-C4'-P energy: -24.439
tors. eta vs tors. theta energy: -43.264
Dist. restrs. and SS energy: 0.217 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 269
Temperature: 1.200000
Total energy: -523.977543 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.977543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.175813 (E_RNA)
where:
Base-Base interactions energy: -376.334
where: short stacking energy: -142.259
Base-Backbone interact. energy: -0.007
local terms energy: -148.344421
where:
bonds (distance) C4'-P energy: -24.131
bonds (distance) P-C4' energy: -32.424
flat angles C4'-P-C4' energy: -29.117
flat angles P-C4'-P energy: -16.169
tors. eta vs tors. theta energy: -46.504
Dist. restrs. and SS energy: 0.198 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.509 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 269
Temperature: 1.250000
Total energy: -506.778811 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.778811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.981587 (E_RNA)
where:
Base-Base interactions energy: -365.756
where: short stacking energy: -135.547
Base-Backbone interact. energy: 0.188
local terms energy: -141.413023
where:
bonds (distance) C4'-P energy: -28.159
bonds (distance) P-C4' energy: -21.799
flat angles C4'-P-C4' energy: -28.387
flat angles P-C4'-P energy: -20.340
tors. eta vs tors. theta energy: -42.729
Dist. restrs. and SS energy: 0.203 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 269
Temperature: 1.300000
Total energy: -440.163147 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -440.163147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -440.853999 (E_RNA)
where:
Base-Base interactions energy: -325.603
where: short stacking energy: -119.439
Base-Backbone interact. energy: 0.685
local terms energy: -115.935689
where:
bonds (distance) C4'-P energy: -16.988
bonds (distance) P-C4' energy: -25.460
flat angles C4'-P-C4' energy: -23.989
flat angles P-C4'-P energy: -17.949
tors. eta vs tors. theta energy: -31.549
Dist. restrs. and SS energy: 0.691 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 269
Temperature: 1.350000
Total energy: -421.115447 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -421.115447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -426.927434 (E_RNA)
where:
Base-Base interactions energy: -315.187
where: short stacking energy: -115.536
Base-Backbone interact. energy: -0.067
local terms energy: -111.673958
where:
bonds (distance) C4'-P energy: -23.681
bonds (distance) P-C4' energy: -15.747
flat angles C4'-P-C4' energy: -21.095
flat angles P-C4'-P energy: -18.569
tors. eta vs tors. theta energy: -32.583
Dist. restrs. and SS energy: 5.812 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 270
Temperature: 0.900000
Total energy: -568.034047 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -568.034047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -568.391787 (E_RNA)
where:
Base-Base interactions energy: -406.038
where: short stacking energy: -162.676
Base-Backbone interact. energy: -0.005
local terms energy: -162.643732
where:
bonds (distance) C4'-P energy: -27.551
bonds (distance) P-C4' energy: -28.965
flat angles C4'-P-C4' energy: -31.882
flat angles P-C4'-P energy: -24.973
tors. eta vs tors. theta energy: -49.272
Dist. restrs. and SS energy: 0.358 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.295 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 270
Temperature: 0.950000
Total energy: -551.469325 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.469325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.745315 (E_RNA)
where:
Base-Base interactions energy: -392.254
where: short stacking energy: -154.723
Base-Backbone interact. energy: -0.128
local terms energy: -159.363127
where:
bonds (distance) C4'-P energy: -26.803
bonds (distance) P-C4' energy: -31.116
flat angles C4'-P-C4' energy: -34.532
flat angles P-C4'-P energy: -16.773
tors. eta vs tors. theta energy: -50.138
Dist. restrs. and SS energy: 0.276 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 270
Temperature: 1.000000
Total energy: -542.087097 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.087097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.156156 (E_RNA)
where:
Base-Base interactions energy: -384.870
where: short stacking energy: -148.887
Base-Backbone interact. energy: -0.023
local terms energy: -157.262844
where:
bonds (distance) C4'-P energy: -27.556
bonds (distance) P-C4' energy: -30.428
flat angles C4'-P-C4' energy: -29.492
flat angles P-C4'-P energy: -25.411
tors. eta vs tors. theta energy: -44.376
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: 2
=====================================
Write number: 270
Temperature: 1.050000
Total energy: -528.542998 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.542998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.733941 (E_RNA)
where:
Base-Base interactions energy: -386.421
where: short stacking energy: -151.016
Base-Backbone interact. energy: -0.002
local terms energy: -142.311299
where:
bonds (distance) C4'-P energy: -24.538
bonds (distance) P-C4' energy: -23.033
flat angles C4'-P-C4' energy: -29.354
flat angles P-C4'-P energy: -20.952
tors. eta vs tors. theta energy: -44.434
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: 10
=====================================
Write number: 270
Temperature: 1.100000
Total energy: -531.462060 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.462060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.629947 (E_RNA)
where:
Base-Base interactions energy: -379.650
where: short stacking energy: -145.343
Base-Backbone interact. energy: -0.052
local terms energy: -152.571319
where:
bonds (distance) C4'-P energy: -25.059
bonds (distance) P-C4' energy: -28.774
flat angles C4'-P-C4' energy: -32.425
flat angles P-C4'-P energy: -17.952
tors. eta vs tors. theta energy: -48.362
Dist. restrs. and SS energy: 0.168 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.644 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 270
Temperature: 1.150000
Total energy: -519.302336 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.302336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.953004 (E_RNA)
where:
Base-Base interactions energy: -372.540
where: short stacking energy: -141.974
Base-Backbone interact. energy: -0.001
local terms energy: -147.411544
where:
bonds (distance) C4'-P energy: -24.737
bonds (distance) P-C4' energy: -17.725
flat angles C4'-P-C4' energy: -33.552
flat angles P-C4'-P energy: -23.774
tors. eta vs tors. theta energy: -47.623
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: 9
=====================================
Write number: 270
Temperature: 1.200000
Total energy: -524.807922 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.807922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.025987 (E_RNA)
where:
Base-Base interactions energy: -378.684
where: short stacking energy: -146.221
Base-Backbone interact. energy: 1.279
local terms energy: -148.188581
where:
bonds (distance) C4'-P energy: -24.731
bonds (distance) P-C4' energy: -21.088
flat angles C4'-P-C4' energy: -30.670
flat angles P-C4'-P energy: -23.314
tors. eta vs tors. theta energy: -48.385
Dist. restrs. and SS energy: 0.218 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.568 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 270
Temperature: 1.250000
Total energy: -520.069604 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.069604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.388163 (E_RNA)
where:
Base-Base interactions energy: -382.629
where: short stacking energy: -139.568
Base-Backbone interact. energy: -0.162
local terms energy: -137.597002
where:
bonds (distance) C4'-P energy: -24.085
bonds (distance) P-C4' energy: -17.642
flat angles C4'-P-C4' energy: -30.067
flat angles P-C4'-P energy: -18.918
tors. eta vs tors. theta energy: -46.885
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: 3
=====================================
Write number: 270
Temperature: 1.300000
Total energy: -428.291692 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -428.291692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -430.797506 (E_RNA)
where:
Base-Base interactions energy: -321.388
where: short stacking energy: -117.762
Base-Backbone interact. energy: 0.541
local terms energy: -109.950403
where:
bonds (distance) C4'-P energy: -20.741
bonds (distance) P-C4' energy: -17.464
flat angles C4'-P-C4' energy: -21.670
flat angles P-C4'-P energy: -14.797
tors. eta vs tors. theta energy: -35.278
Dist. restrs. and SS energy: 2.506 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 270
Temperature: 1.350000
Total energy: -403.495415 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -403.495415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -408.719637 (E_RNA)
where:
Base-Base interactions energy: -283.168
where: short stacking energy: -102.751
Base-Backbone interact. energy: -0.885
local terms energy: -124.665913
where:
bonds (distance) C4'-P energy: -18.596
bonds (distance) P-C4' energy: -32.082
flat angles C4'-P-C4' energy: -23.962
flat angles P-C4'-P energy: -16.696
tors. eta vs tors. theta energy: -33.331
Dist. restrs. and SS energy: 5.224 (S_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: 271
Temperature: 0.900000
Total energy: -564.242722 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -564.242722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -564.359389 (E_RNA)
where:
Base-Base interactions energy: -399.527
where: short stacking energy: -159.870
Base-Backbone interact. energy: -0.006
local terms energy: -164.902728
where:
bonds (distance) C4'-P energy: -28.607
bonds (distance) P-C4' energy: -32.622
flat angles C4'-P-C4' energy: -30.294
flat angles P-C4'-P energy: -22.326
tors. eta vs tors. theta energy: -51.054
Dist. restrs. and SS energy: 0.117 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.076 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 271
Temperature: 0.950000
Total energy: -554.259694 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.259694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.640070 (E_RNA)
where:
Base-Base interactions energy: -392.782
where: short stacking energy: -157.073
Base-Backbone interact. energy: -0.006
local terms energy: -161.852027
where:
bonds (distance) C4'-P energy: -27.596
bonds (distance) P-C4' energy: -28.630
flat angles C4'-P-C4' energy: -32.242
flat angles P-C4'-P energy: -23.875
tors. eta vs tors. theta energy: -49.508
Dist. restrs. and SS energy: 0.380 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 271
Temperature: 1.000000
Total energy: -545.135457 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.135457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.405974 (E_RNA)
where:
Base-Base interactions energy: -395.397
where: short stacking energy: -157.300
Base-Backbone interact. energy: 0.006
local terms energy: -150.014976
where:
bonds (distance) C4'-P energy: -21.395
bonds (distance) P-C4' energy: -28.194
flat angles C4'-P-C4' energy: -28.502
flat angles P-C4'-P energy: -24.732
tors. eta vs tors. theta energy: -47.191
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: 271
Temperature: 1.050000
Total energy: -546.023610 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.023610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.214746 (E_RNA)
where:
Base-Base interactions energy: -396.426
where: short stacking energy: -158.418
Base-Backbone interact. energy: -0.248
local terms energy: -149.852127
where:
bonds (distance) C4'-P energy: -25.246
bonds (distance) P-C4' energy: -21.633
flat angles C4'-P-C4' energy: -35.251
flat angles P-C4'-P energy: -21.861
tors. eta vs tors. theta energy: -45.862
Dist. restrs. and SS energy: 0.191 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.312 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 271
Temperature: 1.100000
Total energy: -529.586170 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.586170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.913750 (E_RNA)
where:
Base-Base interactions energy: -376.213
where: short stacking energy: -147.136
Base-Backbone interact. energy: -0.022
local terms energy: -153.678160
where:
bonds (distance) C4'-P energy: -29.443
bonds (distance) P-C4' energy: -25.041
flat angles C4'-P-C4' energy: -31.344
flat angles P-C4'-P energy: -20.995
tors. eta vs tors. theta energy: -46.854
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: 9
=====================================
Write number: 271
Temperature: 1.150000
Total energy: -513.030124 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.030124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.242583 (E_RNA)
where:
Base-Base interactions energy: -369.995
where: short stacking energy: -133.074
Base-Backbone interact. energy: -0.018
local terms energy: -144.696314
where:
bonds (distance) C4'-P energy: -18.467
bonds (distance) P-C4' energy: -27.434
flat angles C4'-P-C4' energy: -30.588
flat angles P-C4'-P energy: -26.043
tors. eta vs tors. theta energy: -42.164
Dist. restrs. and SS energy: 0.212 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.467 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 271
Temperature: 1.200000
Total energy: -513.039016 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.039016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.357573 (E_RNA)
where:
Base-Base interactions energy: -373.502
where: short stacking energy: -145.636
Base-Backbone interact. energy: -0.001
local terms energy: -139.854151
where:
bonds (distance) C4'-P energy: -15.814
bonds (distance) P-C4' energy: -22.845
flat angles C4'-P-C4' energy: -33.834
flat angles P-C4'-P energy: -21.168
tors. eta vs tors. theta energy: -46.194
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: 6
=====================================
Write number: 271
Temperature: 1.250000
Total energy: -490.928438 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -490.928438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -491.218602 (E_RNA)
where:
Base-Base interactions energy: -356.349
where: short stacking energy: -135.012
Base-Backbone interact. energy: -0.141
local terms energy: -134.728278
where:
bonds (distance) C4'-P energy: -27.560
bonds (distance) P-C4' energy: -23.477
flat angles C4'-P-C4' energy: -24.747
flat angles P-C4'-P energy: -15.402
tors. eta vs tors. theta energy: -43.542
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: 3
=====================================
Write number: 271
Temperature: 1.300000
Total energy: -426.762688 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -426.762688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -429.998940 (E_RNA)
where:
Base-Base interactions energy: -314.409
where: short stacking energy: -114.653
Base-Backbone interact. energy: 0.915
local terms energy: -116.504772
where:
bonds (distance) C4'-P energy: -13.519
bonds (distance) P-C4' energy: -26.781
flat angles C4'-P-C4' energy: -29.812
flat angles P-C4'-P energy: -15.201
tors. eta vs tors. theta energy: -31.191
Dist. restrs. and SS energy: 3.236 (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: 7
=====================================
Write number: 271
Temperature: 1.350000
Total energy: -404.154228 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -404.154228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -409.020297 (E_RNA)
where:
Base-Base interactions energy: -298.638
where: short stacking energy: -113.671
Base-Backbone interact. energy: 1.570
local terms energy: -111.952506
where:
bonds (distance) C4'-P energy: -16.754
bonds (distance) P-C4' energy: -24.572
flat angles C4'-P-C4' energy: -25.632
flat angles P-C4'-P energy: -15.470
tors. eta vs tors. theta energy: -29.525
Dist. restrs. and SS energy: 4.866 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 272
Temperature: 0.900000
Total energy: -561.412840 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.412840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.496289 (E_RNA)
where:
Base-Base interactions energy: -401.684
where: short stacking energy: -156.729
Base-Backbone interact. energy: -0.001
local terms energy: -161.153326
where:
bonds (distance) C4'-P energy: -23.068
bonds (distance) P-C4' energy: -29.766
flat angles C4'-P-C4' energy: -33.196
flat angles P-C4'-P energy: -24.907
tors. eta vs tors. theta energy: -50.216
Dist. restrs. and SS energy: 0.083 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.342 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 272
Temperature: 0.950000
Total energy: -548.931278 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.931278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.998874 (E_RNA)
where:
Base-Base interactions energy: -384.639
where: short stacking energy: -151.370
Base-Backbone interact. energy: -0.011
local terms energy: -164.348693
where:
bonds (distance) C4'-P energy: -29.161
bonds (distance) P-C4' energy: -32.870
flat angles C4'-P-C4' energy: -31.347
flat angles P-C4'-P energy: -22.392
tors. eta vs tors. theta energy: -48.580
Dist. restrs. and SS energy: 0.068 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 272
Temperature: 1.000000
Total energy: -546.785537 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.785537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.494856 (E_RNA)
where:
Base-Base interactions energy: -383.443
where: short stacking energy: -151.243
Base-Backbone interact. energy: -0.001
local terms energy: -164.051234
where:
bonds (distance) C4'-P energy: -30.454
bonds (distance) P-C4' energy: -27.436
flat angles C4'-P-C4' energy: -33.483
flat angles P-C4'-P energy: -23.442
tors. eta vs tors. theta energy: -49.237
Dist. restrs. and SS energy: 0.709 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 272
Temperature: 1.050000
Total energy: -545.116020 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.116020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.656397 (E_RNA)
where:
Base-Base interactions energy: -384.969
where: short stacking energy: -151.023
Base-Backbone interact. energy: -0.299
local terms energy: -160.746973
where:
bonds (distance) C4'-P energy: -27.886
bonds (distance) P-C4' energy: -26.381
flat angles C4'-P-C4' energy: -32.276
flat angles P-C4'-P energy: -26.258
tors. eta vs tors. theta energy: -47.946
Dist. restrs. and SS energy: 0.540 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.359 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 272
Temperature: 1.100000
Total energy: -524.518409 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.518409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.080398 (E_RNA)
where:
Base-Base interactions energy: -372.951
where: short stacking energy: -144.161
Base-Backbone interact. energy: -0.000
local terms energy: -152.128675
where:
bonds (distance) C4'-P energy: -19.411
bonds (distance) P-C4' energy: -26.887
flat angles C4'-P-C4' energy: -32.783
flat angles P-C4'-P energy: -25.224
tors. eta vs tors. theta energy: -47.824
Dist. restrs. and SS energy: 0.562 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 272
Temperature: 1.150000
Total energy: -521.332052 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.332052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.867518 (E_RNA)
where:
Base-Base interactions energy: -375.562
where: short stacking energy: -144.723
Base-Backbone interact. energy: -0.016
local terms energy: -147.405205
where:
bonds (distance) C4'-P energy: -25.520
bonds (distance) P-C4' energy: -27.519
flat angles C4'-P-C4' energy: -30.607
flat angles P-C4'-P energy: -22.362
tors. eta vs tors. theta energy: -41.397
Dist. restrs. and SS energy: 0.535 (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: 4
=====================================
Write number: 272
Temperature: 1.200000
Total energy: -518.837746 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.837746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.849179 (E_RNA)
where:
Base-Base interactions energy: -375.839
where: short stacking energy: -142.395
Base-Backbone interact. energy: -0.001
local terms energy: -143.009256
where:
bonds (distance) C4'-P energy: -22.536
bonds (distance) P-C4' energy: -25.232
flat angles C4'-P-C4' energy: -28.477
flat angles P-C4'-P energy: -19.325
tors. eta vs tors. theta energy: -47.438
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: 6
=====================================
Write number: 272
Temperature: 1.250000
Total energy: -482.943376 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -482.943376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -483.055253 (E_RNA)
where:
Base-Base interactions energy: -361.392
where: short stacking energy: -133.136
Base-Backbone interact. energy: -0.052
local terms energy: -121.611852
where:
bonds (distance) C4'-P energy: -16.700
bonds (distance) P-C4' energy: -23.201
flat angles C4'-P-C4' energy: -27.663
flat angles P-C4'-P energy: -17.787
tors. eta vs tors. theta energy: -36.261
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: 9, replica: 3
=====================================
Write number: 272
Temperature: 1.300000
Total energy: -455.004815 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -455.004815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -455.591209 (E_RNA)
where:
Base-Base interactions energy: -337.964
where: short stacking energy: -124.069
Base-Backbone interact. energy: 2.334
local terms energy: -119.960546
where:
bonds (distance) C4'-P energy: -14.442
bonds (distance) P-C4' energy: -28.261
flat angles C4'-P-C4' energy: -22.923
flat angles P-C4'-P energy: -23.161
tors. eta vs tors. theta energy: -31.173
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: 7
=====================================
Write number: 272
Temperature: 1.350000
Total energy: -423.798220 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -423.798220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -433.460927 (E_RNA)
where:
Base-Base interactions energy: -304.701
where: short stacking energy: -123.715
Base-Backbone interact. energy: -0.268
local terms energy: -128.492680
where:
bonds (distance) C4'-P energy: -21.518
bonds (distance) P-C4' energy: -26.038
flat angles C4'-P-C4' energy: -25.062
flat angles P-C4'-P energy: -19.408
tors. eta vs tors. theta energy: -36.467
Dist. restrs. and SS energy: 9.663 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 273
Temperature: 0.900000
Total energy: -561.581539 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.581539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.698871 (E_RNA)
where:
Base-Base interactions energy: -399.701
where: short stacking energy: -156.774
Base-Backbone interact. energy: -0.008
local terms energy: -162.279510
where:
bonds (distance) C4'-P energy: -25.713
bonds (distance) P-C4' energy: -29.707
flat angles C4'-P-C4' energy: -28.428
flat angles P-C4'-P energy: -25.758
tors. eta vs tors. theta energy: -52.674
Dist. restrs. and SS energy: 0.117 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.290 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 273
Temperature: 0.950000
Total energy: -549.355580 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.355580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.442108 (E_RNA)
where:
Base-Base interactions energy: -400.083
where: short stacking energy: -160.673
Base-Backbone interact. energy: -0.000
local terms energy: -149.358307
where:
bonds (distance) C4'-P energy: -21.238
bonds (distance) P-C4' energy: -24.966
flat angles C4'-P-C4' energy: -28.811
flat angles P-C4'-P energy: -23.878
tors. eta vs tors. theta energy: -50.466
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: 8
=====================================
Write number: 273
Temperature: 1.000000
Total energy: -543.071911 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.071911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.265281 (E_RNA)
where:
Base-Base interactions energy: -387.446
where: short stacking energy: -153.888
Base-Backbone interact. energy: 1.668
local terms energy: -157.486503
where:
bonds (distance) C4'-P energy: -27.585
bonds (distance) P-C4' energy: -32.281
flat angles C4'-P-C4' energy: -30.278
flat angles P-C4'-P energy: -20.447
tors. eta vs tors. theta energy: -46.895
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: 10
=====================================
Write number: 273
Temperature: 1.050000
Total energy: -541.665125 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.665125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.810703 (E_RNA)
where:
Base-Base interactions energy: -392.188
where: short stacking energy: -153.885
Base-Backbone interact. energy: -0.125
local terms energy: -149.498452
where:
bonds (distance) C4'-P energy: -23.876
bonds (distance) P-C4' energy: -25.368
flat angles C4'-P-C4' energy: -32.514
flat angles P-C4'-P energy: -21.990
tors. eta vs tors. theta energy: -45.751
Dist. restrs. and SS energy: 0.146 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 273
Temperature: 1.100000
Total energy: -534.672227 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.672227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.008339 (E_RNA)
where:
Base-Base interactions energy: -382.953
where: short stacking energy: -156.227
Base-Backbone interact. energy: -0.002
local terms energy: -152.054043
where:
bonds (distance) C4'-P energy: -21.861
bonds (distance) P-C4' energy: -29.319
flat angles C4'-P-C4' energy: -33.151
flat angles P-C4'-P energy: -17.691
tors. eta vs tors. theta energy: -50.031
Dist. restrs. and SS energy: 0.336 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 273
Temperature: 1.150000
Total energy: -521.330173 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.330173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.134629 (E_RNA)
where:
Base-Base interactions energy: -376.064
where: short stacking energy: -149.477
Base-Backbone interact. energy: -0.052
local terms energy: -146.018898
where:
bonds (distance) C4'-P energy: -23.625
bonds (distance) P-C4' energy: -28.479
flat angles C4'-P-C4' energy: -26.858
flat angles P-C4'-P energy: -22.576
tors. eta vs tors. theta energy: -44.481
Dist. restrs. and SS energy: 0.804 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 273
Temperature: 1.200000
Total energy: -512.875694 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.875694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.199346 (E_RNA)
where:
Base-Base interactions energy: -375.859
where: short stacking energy: -145.303
Base-Backbone interact. energy: -0.014
local terms energy: -137.325932
where:
bonds (distance) C4'-P energy: -21.072
bonds (distance) P-C4' energy: -24.687
flat angles C4'-P-C4' energy: -27.001
flat angles P-C4'-P energy: -18.123
tors. eta vs tors. theta energy: -46.443
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: 3
=====================================
Write number: 273
Temperature: 1.250000
Total energy: -462.799059 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -462.799059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -463.663758 (E_RNA)
where:
Base-Base interactions energy: -344.265
where: short stacking energy: -126.216
Base-Backbone interact. energy: 2.033
local terms energy: -121.431071
where:
bonds (distance) C4'-P energy: -20.187
bonds (distance) P-C4' energy: -23.512
flat angles C4'-P-C4' energy: -26.222
flat angles P-C4'-P energy: -19.422
tors. eta vs tors. theta energy: -32.087
Dist. restrs. and SS energy: 0.865 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 273
Temperature: 1.300000
Total energy: -511.604996 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.604996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.229020 (E_RNA)
where:
Base-Base interactions energy: -378.960
where: short stacking energy: -141.109
Base-Backbone interact. energy: 0.277
local terms energy: -133.545919
where:
bonds (distance) C4'-P energy: -23.093
bonds (distance) P-C4' energy: -19.953
flat angles C4'-P-C4' energy: -30.597
flat angles P-C4'-P energy: -14.917
tors. eta vs tors. theta energy: -44.986
Dist. restrs. and SS energy: 0.624 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 273
Temperature: 1.350000
Total energy: -394.029808 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -394.029808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -402.199715 (E_RNA)
where:
Base-Base interactions energy: -283.074
where: short stacking energy: -102.599
Base-Backbone interact. energy: -0.205
local terms energy: -118.921406
where:
bonds (distance) C4'-P energy: -25.777
bonds (distance) P-C4' energy: -26.178
flat angles C4'-P-C4' energy: -22.124
flat angles P-C4'-P energy: -20.207
tors. eta vs tors. theta energy: -24.636
Dist. restrs. and SS energy: 8.170 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 274
Temperature: 0.900000
Total energy: -564.557600 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -564.557600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -564.938488 (E_RNA)
where:
Base-Base interactions energy: -394.898
where: short stacking energy: -157.174
Base-Backbone interact. energy: -0.002
local terms energy: -170.038816
where:
bonds (distance) C4'-P energy: -26.956
bonds (distance) P-C4' energy: -32.076
flat angles C4'-P-C4' energy: -35.235
flat angles P-C4'-P energy: -24.526
tors. eta vs tors. theta energy: -51.245
Dist. restrs. and SS energy: 0.381 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 274
Temperature: 0.950000
Total energy: -555.567108 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.567108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.004338 (E_RNA)
where:
Base-Base interactions energy: -391.498
where: short stacking energy: -155.414
Base-Backbone interact. energy: -0.004
local terms energy: -164.502740
where:
bonds (distance) C4'-P energy: -27.771
bonds (distance) P-C4' energy: -32.309
flat angles C4'-P-C4' energy: -32.053
flat angles P-C4'-P energy: -22.978
tors. eta vs tors. theta energy: -49.391
Dist. restrs. and SS energy: 0.437 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 274
Temperature: 1.000000
Total energy: -545.346202 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.346202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.640010 (E_RNA)
where:
Base-Base interactions energy: -386.696
where: short stacking energy: -153.517
Base-Backbone interact. energy: -0.042
local terms energy: -158.902139
where:
bonds (distance) C4'-P energy: -21.879
bonds (distance) P-C4' energy: -31.689
flat angles C4'-P-C4' energy: -31.726
flat angles P-C4'-P energy: -24.730
tors. eta vs tors. theta energy: -48.877
Dist. restrs. and SS energy: 0.294 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 274
Temperature: 1.050000
Total energy: -543.254182 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.254182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.502672 (E_RNA)
where:
Base-Base interactions energy: -393.722
where: short stacking energy: -158.640
Base-Backbone interact. energy: -0.164
local terms energy: -149.616441
where:
bonds (distance) C4'-P energy: -19.467
bonds (distance) P-C4' energy: -22.007
flat angles C4'-P-C4' energy: -31.719
flat angles P-C4'-P energy: -23.794
tors. eta vs tors. theta energy: -52.629
Dist. restrs. and SS energy: 0.248 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 274
Temperature: 1.100000
Total energy: -532.884904 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.884904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.240349 (E_RNA)
where:
Base-Base interactions energy: -379.493
where: short stacking energy: -152.543
Base-Backbone interact. energy: -0.003
local terms energy: -153.744540
where:
bonds (distance) C4'-P energy: -25.455
bonds (distance) P-C4' energy: -24.981
flat angles C4'-P-C4' energy: -30.091
flat angles P-C4'-P energy: -23.863
tors. eta vs tors. theta energy: -49.355
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: 2
=====================================
Write number: 274
Temperature: 1.150000
Total energy: -515.294776 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.294776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.421403 (E_RNA)
where:
Base-Base interactions energy: -370.798
where: short stacking energy: -143.640
Base-Backbone interact. energy: -0.002
local terms energy: -145.030585
where:
bonds (distance) C4'-P energy: -24.281
bonds (distance) P-C4' energy: -22.967
flat angles C4'-P-C4' energy: -29.722
flat angles P-C4'-P energy: -19.616
tors. eta vs tors. theta energy: -48.445
Dist. restrs. and SS energy: 0.127 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.409 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 274
Temperature: 1.200000
Total energy: -508.765979 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.765979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.025463 (E_RNA)
where:
Base-Base interactions energy: -373.048
where: short stacking energy: -142.587
Base-Backbone interact. energy: -0.008
local terms energy: -137.598713
where:
bonds (distance) C4'-P energy: -17.362
bonds (distance) P-C4' energy: -28.007
flat angles C4'-P-C4' energy: -23.892
flat angles P-C4'-P energy: -24.305
tors. eta vs tors. theta energy: -44.032
Dist. restrs. and SS energy: 0.259 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.629 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 274
Temperature: 1.250000
Total energy: -458.320440 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -458.320440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -461.036667 (E_RNA)
where:
Base-Base interactions energy: -332.186
where: short stacking energy: -128.331
Base-Backbone interact. energy: 2.276
local terms energy: -131.127193
where:
bonds (distance) C4'-P energy: -26.174
bonds (distance) P-C4' energy: -26.604
flat angles C4'-P-C4' energy: -27.710
flat angles P-C4'-P energy: -17.519
tors. eta vs tors. theta energy: -33.120
Dist. restrs. and SS energy: 2.716 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 274
Temperature: 1.300000
Total energy: -498.118744 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -498.118744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -498.912244 (E_RNA)
where:
Base-Base interactions energy: -364.030
where: short stacking energy: -139.903
Base-Backbone interact. energy: -0.407
local terms energy: -134.475053
where:
bonds (distance) C4'-P energy: -27.667
bonds (distance) P-C4' energy: -15.139
flat angles C4'-P-C4' energy: -28.454
flat angles P-C4'-P energy: -18.569
tors. eta vs tors. theta energy: -44.647
Dist. restrs. and SS energy: 0.794 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 274
Temperature: 1.350000
Total energy: -406.417557 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -406.417557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -409.338669 (E_RNA)
where:
Base-Base interactions energy: -287.719
where: short stacking energy: -104.557
Base-Backbone interact. energy: 0.884
local terms energy: -122.503504
where:
bonds (distance) C4'-P energy: -28.559
bonds (distance) P-C4' energy: -18.512
flat angles C4'-P-C4' energy: -27.632
flat angles P-C4'-P energy: -15.747
tors. eta vs tors. theta energy: -32.054
Dist. restrs. and SS energy: 2.921 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 275
Temperature: 0.900000
Total energy: -559.067743 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.067743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.121342 (E_RNA)
where:
Base-Base interactions energy: -397.972
where: short stacking energy: -156.412
Base-Backbone interact. energy: -0.375
local terms energy: -160.774001
where:
bonds (distance) C4'-P energy: -26.243
bonds (distance) P-C4' energy: -32.869
flat angles C4'-P-C4' energy: -33.468
flat angles P-C4'-P energy: -21.412
tors. eta vs tors. theta energy: -46.781
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: 8
=====================================
Write number: 275
Temperature: 0.950000
Total energy: -551.793102 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.793102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.888098 (E_RNA)
where:
Base-Base interactions energy: -393.720
where: short stacking energy: -152.004
Base-Backbone interact. energy: -0.037
local terms energy: -158.131533
where:
bonds (distance) C4'-P energy: -28.724
bonds (distance) P-C4' energy: -24.468
flat angles C4'-P-C4' energy: -32.650
flat angles P-C4'-P energy: -21.946
tors. eta vs tors. theta energy: -50.343
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: 275
Temperature: 1.000000
Total energy: -552.619382 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.619382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.205505 (E_RNA)
where:
Base-Base interactions energy: -388.976
where: short stacking energy: -157.120
Base-Backbone interact. energy: -0.000
local terms energy: -164.229243
where:
bonds (distance) C4'-P energy: -26.209
bonds (distance) P-C4' energy: -32.514
flat angles C4'-P-C4' energy: -34.406
flat angles P-C4'-P energy: -24.521
tors. eta vs tors. theta energy: -46.579
Dist. restrs. and SS energy: 0.586 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 275
Temperature: 1.050000
Total energy: -539.958415 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.958415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.440831 (E_RNA)
where:
Base-Base interactions energy: -385.167
where: short stacking energy: -146.439
Base-Backbone interact. energy: -0.158
local terms energy: -155.115731
where:
bonds (distance) C4'-P energy: -28.160
bonds (distance) P-C4' energy: -25.324
flat angles C4'-P-C4' energy: -31.051
flat angles P-C4'-P energy: -23.269
tors. eta vs tors. theta energy: -47.312
Dist. restrs. and SS energy: 0.482 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 275
Temperature: 1.100000
Total energy: -528.507437 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.507437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.167727 (E_RNA)
where:
Base-Base interactions energy: -383.827
where: short stacking energy: -150.739
Base-Backbone interact. energy: -0.028
local terms energy: -145.312584
where:
bonds (distance) C4'-P energy: -26.286
bonds (distance) P-C4' energy: -20.775
flat angles C4'-P-C4' energy: -30.198
flat angles P-C4'-P energy: -21.204
tors. eta vs tors. theta energy: -46.851
Dist. restrs. and SS energy: 0.660 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 275
Temperature: 1.150000
Total energy: -514.192206 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.192206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.386268 (E_RNA)
where:
Base-Base interactions energy: -367.607
where: short stacking energy: -139.167
Base-Backbone interact. energy: -0.016
local terms energy: -146.763470
where:
bonds (distance) C4'-P energy: -29.132
bonds (distance) P-C4' energy: -33.063
flat angles C4'-P-C4' energy: -26.364
flat angles P-C4'-P energy: -19.047
tors. eta vs tors. theta energy: -39.157
Dist. restrs. and SS energy: 0.194 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 275
Temperature: 1.200000
Total energy: -510.750215 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.750215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.310844 (E_RNA)
where:
Base-Base interactions energy: -372.264
where: short stacking energy: -144.191
Base-Backbone interact. energy: -0.248
local terms energy: -138.799265
where:
bonds (distance) C4'-P energy: -20.259
bonds (distance) P-C4' energy: -24.645
flat angles C4'-P-C4' energy: -28.400
flat angles P-C4'-P energy: -20.421
tors. eta vs tors. theta energy: -45.074
Dist. restrs. and SS energy: 0.561 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 275
Temperature: 1.250000
Total energy: -509.451564 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.451564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.616530 (E_RNA)
where:
Base-Base interactions energy: -360.546
where: short stacking energy: -140.180
Base-Backbone interact. energy: -0.067
local terms energy: -149.003095
where:
bonds (distance) C4'-P energy: -22.599
bonds (distance) P-C4' energy: -32.023
flat angles C4'-P-C4' energy: -27.351
flat angles P-C4'-P energy: -18.354
tors. eta vs tors. theta energy: -48.675
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: 9, replica: 3
=====================================
Write number: 275
Temperature: 1.300000
Total energy: -439.922188 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -439.922188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -443.142453 (E_RNA)
where:
Base-Base interactions energy: -318.368
where: short stacking energy: -118.680
Base-Backbone interact. energy: -0.260
local terms energy: -124.514445
where:
bonds (distance) C4'-P energy: -21.777
bonds (distance) P-C4' energy: -24.999
flat angles C4'-P-C4' energy: -21.482
flat angles P-C4'-P energy: -22.021
tors. eta vs tors. theta energy: -34.236
Dist. restrs. and SS energy: 3.220 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 275
Temperature: 1.350000
Total energy: -419.104144 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -419.104144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -420.679867 (E_RNA)
where:
Base-Base interactions energy: -307.501
where: short stacking energy: -117.970
Base-Backbone interact. energy: -0.061
local terms energy: -113.117538
where:
bonds (distance) C4'-P energy: -7.168
bonds (distance) P-C4' energy: -24.430
flat angles C4'-P-C4' energy: -27.553
flat angles P-C4'-P energy: -17.980
tors. eta vs tors. theta energy: -35.986
Dist. restrs. and SS energy: 1.576 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 276
Temperature: 0.900000
Total energy: -561.206232 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.206232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.342511 (E_RNA)
where:
Base-Base interactions energy: -396.265
where: short stacking energy: -156.559
Base-Backbone interact. energy: -0.224
local terms energy: -164.853174
where:
bonds (distance) C4'-P energy: -30.061
bonds (distance) P-C4' energy: -28.047
flat angles C4'-P-C4' energy: -34.435
flat angles P-C4'-P energy: -23.593
tors. eta vs tors. theta energy: -48.717
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: 276
Temperature: 0.950000
Total energy: -549.632628 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.632628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.709841 (E_RNA)
where:
Base-Base interactions energy: -393.680
where: short stacking energy: -149.258
Base-Backbone interact. energy: -0.002
local terms energy: -156.028101
where:
bonds (distance) C4'-P energy: -30.507
bonds (distance) P-C4' energy: -29.583
flat angles C4'-P-C4' energy: -31.075
flat angles P-C4'-P energy: -21.553
tors. eta vs tors. theta energy: -43.310
Dist. restrs. and SS energy: 0.077 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 276
Temperature: 1.000000
Total energy: -549.074577 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.074577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.206937 (E_RNA)
where:
Base-Base interactions energy: -392.768
where: short stacking energy: -152.483
Base-Backbone interact. energy: 0.805
local terms energy: -157.244055
where:
bonds (distance) C4'-P energy: -26.873
bonds (distance) P-C4' energy: -31.313
flat angles C4'-P-C4' energy: -28.990
flat angles P-C4'-P energy: -21.354
tors. eta vs tors. theta energy: -48.714
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: 4
=====================================
Write number: 276
Temperature: 1.050000
Total energy: -533.826482 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.826482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.151321 (E_RNA)
where:
Base-Base interactions energy: -383.533
where: short stacking energy: -149.006
Base-Backbone interact. energy: -0.001
local terms energy: -150.617421
where:
bonds (distance) C4'-P energy: -24.207
bonds (distance) P-C4' energy: -27.125
flat angles C4'-P-C4' energy: -31.369
flat angles P-C4'-P energy: -22.531
tors. eta vs tors. theta energy: -45.387
Dist. restrs. and SS energy: 0.325 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 276
Temperature: 1.100000
Total energy: -526.199582 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.199582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.435443 (E_RNA)
where:
Base-Base interactions energy: -381.000
where: short stacking energy: -145.026
Base-Backbone interact. energy: -0.189
local terms energy: -145.689204
where:
bonds (distance) C4'-P energy: -23.510
bonds (distance) P-C4' energy: -27.913
flat angles C4'-P-C4' energy: -25.486
flat angles P-C4'-P energy: -22.751
tors. eta vs tors. theta energy: -46.028
Dist. restrs. and SS energy: 0.236 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.443 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 276
Temperature: 1.150000
Total energy: -531.753208 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.753208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.031247 (E_RNA)
where:
Base-Base interactions energy: -384.925
where: short stacking energy: -151.997
Base-Backbone interact. energy: -0.003
local terms energy: -147.103683
where:
bonds (distance) C4'-P energy: -28.378
bonds (distance) P-C4' energy: -19.265
flat angles C4'-P-C4' energy: -29.374
flat angles P-C4'-P energy: -20.487
tors. eta vs tors. theta energy: -49.601
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: 2
=====================================
Write number: 276
Temperature: 1.200000
Total energy: -512.523087 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.523087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.830375 (E_RNA)
where:
Base-Base interactions energy: -366.441
where: short stacking energy: -144.079
Base-Backbone interact. energy: -0.015
local terms energy: -146.374049
where:
bonds (distance) C4'-P energy: -23.021
bonds (distance) P-C4' energy: -30.118
flat angles C4'-P-C4' energy: -26.963
flat angles P-C4'-P energy: -20.200
tors. eta vs tors. theta energy: -46.072
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: 8, replica: 6
=====================================
Write number: 276
Temperature: 1.250000
Total energy: -500.490623 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.490623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.730082 (E_RNA)
where:
Base-Base interactions energy: -364.233
where: short stacking energy: -136.645
Base-Backbone interact. energy: -0.048
local terms energy: -136.655454
where:
bonds (distance) C4'-P energy: -28.297
bonds (distance) P-C4' energy: -26.096
flat angles C4'-P-C4' energy: -27.283
flat angles P-C4'-P energy: -11.949
tors. eta vs tors. theta energy: -43.031
Dist. restrs. and SS energy: 0.239 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.206 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 276
Temperature: 1.300000
Total energy: -438.072176 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -438.072176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -442.860801 (E_RNA)
where:
Base-Base interactions energy: -326.098
where: short stacking energy: -123.357
Base-Backbone interact. energy: 1.036
local terms energy: -117.799031
where:
bonds (distance) C4'-P energy: -17.780
bonds (distance) P-C4' energy: -23.247
flat angles C4'-P-C4' energy: -22.042
flat angles P-C4'-P energy: -20.643
tors. eta vs tors. theta energy: -34.088
Dist. restrs. and SS energy: 4.789 (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: 3
=====================================
Write number: 276
Temperature: 1.350000
Total energy: -437.227349 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -437.227349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -440.555021 (E_RNA)
where:
Base-Base interactions energy: -328.794
where: short stacking energy: -119.967
Base-Backbone interact. energy: 1.592
local terms energy: -113.352246
where:
bonds (distance) C4'-P energy: -16.506
bonds (distance) P-C4' energy: -21.040
flat angles C4'-P-C4' energy: -26.693
flat angles P-C4'-P energy: -20.441
tors. eta vs tors. theta energy: -28.672
Dist. restrs. and SS energy: 3.328 (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: 8
=====================================
Write number: 277
Temperature: 0.900000
Total energy: -560.308456 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.308456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.563730 (E_RNA)
where:
Base-Base interactions energy: -401.249
where: short stacking energy: -158.821
Base-Backbone interact. energy: -0.012
local terms energy: -159.302702
where:
bonds (distance) C4'-P energy: -27.405
bonds (distance) P-C4' energy: -26.386
flat angles C4'-P-C4' energy: -34.764
flat angles P-C4'-P energy: -21.043
tors. eta vs tors. theta energy: -49.705
Dist. restrs. and SS energy: 0.255 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 277
Temperature: 0.950000
Total energy: -563.650819 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.650819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.684822 (E_RNA)
where:
Base-Base interactions energy: -393.987
where: short stacking energy: -157.885
Base-Backbone interact. energy: -0.005
local terms energy: -169.728961
where:
bonds (distance) C4'-P energy: -29.866
bonds (distance) P-C4' energy: -28.514
flat angles C4'-P-C4' energy: -31.747
flat angles P-C4'-P energy: -27.580
tors. eta vs tors. theta energy: -52.021
Dist. restrs. and SS energy: 0.034 (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: 1
=====================================
Write number: 277
Temperature: 1.000000
Total energy: -546.119909 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.119909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.327064 (E_RNA)
where:
Base-Base interactions energy: -393.693
where: short stacking energy: -157.081
Base-Backbone interact. energy: -0.012
local terms energy: -152.621938
where:
bonds (distance) C4'-P energy: -26.231
bonds (distance) P-C4' energy: -25.580
flat angles C4'-P-C4' energy: -27.423
flat angles P-C4'-P energy: -25.308
tors. eta vs tors. theta energy: -48.080
Dist. restrs. and SS energy: 0.207 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 277
Temperature: 1.050000
Total energy: -531.622500 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.622500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.121753 (E_RNA)
where:
Base-Base interactions energy: -381.961
where: short stacking energy: -151.218
Base-Backbone interact. energy: -0.006
local terms energy: -152.205133
where:
bonds (distance) C4'-P energy: -20.615
bonds (distance) P-C4' energy: -33.075
flat angles C4'-P-C4' energy: -29.381
flat angles P-C4'-P energy: -18.274
tors. eta vs tors. theta energy: -50.860
Dist. restrs. and SS energy: 0.499 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.050 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 277
Temperature: 1.100000
Total energy: -529.160511 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.160511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.362720 (E_RNA)
where:
Base-Base interactions energy: -376.444
where: short stacking energy: -150.283
Base-Backbone interact. energy: -0.122
local terms energy: -152.796356
where:
bonds (distance) C4'-P energy: -27.090
bonds (distance) P-C4' energy: -28.986
flat angles C4'-P-C4' energy: -32.695
flat angles P-C4'-P energy: -20.614
tors. eta vs tors. theta energy: -43.411
Dist. restrs. and SS energy: 0.202 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 277
Temperature: 1.150000
Total energy: -521.762626 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.762626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.312889 (E_RNA)
where:
Base-Base interactions energy: -375.563
where: short stacking energy: -141.892
Base-Backbone interact. energy: -0.015
local terms energy: -146.734696
where:
bonds (distance) C4'-P energy: -29.572
bonds (distance) P-C4' energy: -19.677
flat angles C4'-P-C4' energy: -30.443
flat angles P-C4'-P energy: -18.194
tors. eta vs tors. theta energy: -48.849
Dist. restrs. and SS energy: 0.550 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 277
Temperature: 1.200000
Total energy: -518.915448 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.915448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.216492 (E_RNA)
where:
Base-Base interactions energy: -377.380
where: short stacking energy: -144.423
Base-Backbone interact. energy: -0.004
local terms energy: -141.832239
where:
bonds (distance) C4'-P energy: -26.934
bonds (distance) P-C4' energy: -24.795
flat angles C4'-P-C4' energy: -21.009
flat angles P-C4'-P energy: -20.477
tors. eta vs tors. theta energy: -48.618
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: 7
=====================================
Write number: 277
Temperature: 1.250000
Total energy: -452.472100 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -452.472100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -455.406003 (E_RNA)
where:
Base-Base interactions energy: -322.940
where: short stacking energy: -126.787
Base-Backbone interact. energy: -0.403
local terms energy: -132.063418
where:
bonds (distance) C4'-P energy: -27.431
bonds (distance) P-C4' energy: -25.687
flat angles C4'-P-C4' energy: -24.725
flat angles P-C4'-P energy: -17.714
tors. eta vs tors. theta energy: -36.505
Dist. restrs. and SS energy: 2.934 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 277
Temperature: 1.300000
Total energy: -505.698029 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.698029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.023376 (E_RNA)
where:
Base-Base interactions energy: -357.867
where: short stacking energy: -135.596
Base-Backbone interact. energy: -0.071
local terms energy: -148.085980
where:
bonds (distance) C4'-P energy: -22.675
bonds (distance) P-C4' energy: -23.470
flat angles C4'-P-C4' energy: -29.157
flat angles P-C4'-P energy: -25.574
tors. eta vs tors. theta energy: -47.210
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: 3
=====================================
Write number: 277
Temperature: 1.350000
Total energy: -432.858568 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -432.858568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -438.114079 (E_RNA)
where:
Base-Base interactions energy: -320.400
where: short stacking energy: -122.335
Base-Backbone interact. energy: 1.518
local terms energy: -119.231999
where:
bonds (distance) C4'-P energy: -17.111
bonds (distance) P-C4' energy: -28.520
flat angles C4'-P-C4' energy: -26.252
flat angles P-C4'-P energy: -16.982
tors. eta vs tors. theta energy: -30.368
Dist. restrs. and SS energy: 5.256 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 278
Temperature: 0.900000
Total energy: -556.747234 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.747234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.227880 (E_RNA)
where:
Base-Base interactions energy: -394.903
where: short stacking energy: -159.280
Base-Backbone interact. energy: -0.001
local terms energy: -162.695019
where:
bonds (distance) C4'-P energy: -22.435
bonds (distance) P-C4' energy: -32.895
flat angles C4'-P-C4' energy: -33.799
flat angles P-C4'-P energy: -21.819
tors. eta vs tors. theta energy: -51.748
Dist. restrs. and SS energy: 0.481 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.371 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 278
Temperature: 0.950000
Total energy: -556.334490 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.334490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.461471 (E_RNA)
where:
Base-Base interactions energy: -395.269
where: short stacking energy: -157.556
Base-Backbone interact. energy: -0.003
local terms energy: -161.188894
where:
bonds (distance) C4'-P energy: -25.279
bonds (distance) P-C4' energy: -24.832
flat angles C4'-P-C4' energy: -34.315
flat angles P-C4'-P energy: -25.109
tors. eta vs tors. theta energy: -51.654
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: 9
=====================================
Write number: 278
Temperature: 1.000000
Total energy: -540.365334 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.365334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.506067 (E_RNA)
where:
Base-Base interactions energy: -388.712
where: short stacking energy: -152.156
Base-Backbone interact. energy: -0.026
local terms energy: -153.454858
where:
bonds (distance) C4'-P energy: -21.603
bonds (distance) P-C4' energy: -20.824
flat angles C4'-P-C4' energy: -33.420
flat angles P-C4'-P energy: -27.728
tors. eta vs tors. theta energy: -49.881
Dist. restrs. and SS energy: 0.141 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.687 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 278
Temperature: 1.050000
Total energy: -528.336665 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.336665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.477184 (E_RNA)
where:
Base-Base interactions energy: -384.731
where: short stacking energy: -151.999
Base-Backbone interact. energy: -0.001
local terms energy: -143.744697
where:
bonds (distance) C4'-P energy: -18.111
bonds (distance) P-C4' energy: -33.004
flat angles C4'-P-C4' energy: -30.607
flat angles P-C4'-P energy: -14.725
tors. eta vs tors. theta energy: -47.298
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: 2
=====================================
Write number: 278
Temperature: 1.100000
Total energy: -527.746020 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.746020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.191945 (E_RNA)
where:
Base-Base interactions energy: -383.025
where: short stacking energy: -148.047
Base-Backbone interact. energy: -0.082
local terms energy: -145.085380
where:
bonds (distance) C4'-P energy: -28.639
bonds (distance) P-C4' energy: -22.183
flat angles C4'-P-C4' energy: -28.818
flat angles P-C4'-P energy: -19.561
tors. eta vs tors. theta energy: -45.884
Dist. restrs. and SS energy: 0.446 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 278
Temperature: 1.150000
Total energy: -533.467081 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.467081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.653468 (E_RNA)
where:
Base-Base interactions energy: -387.419
where: short stacking energy: -150.148
Base-Backbone interact. energy: -0.000
local terms energy: -146.233625
where:
bonds (distance) C4'-P energy: -26.126
bonds (distance) P-C4' energy: -16.215
flat angles C4'-P-C4' energy: -32.538
flat angles P-C4'-P energy: -25.274
tors. eta vs tors. theta energy: -46.081
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: 7, replica: 10
=====================================
Write number: 278
Temperature: 1.200000
Total energy: -513.301835 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.301835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.644590 (E_RNA)
where:
Base-Base interactions energy: -367.496
where: short stacking energy: -138.038
Base-Backbone interact. energy: -0.014
local terms energy: -146.135226
where:
bonds (distance) C4'-P energy: -27.491
bonds (distance) P-C4' energy: -29.691
flat angles C4'-P-C4' energy: -27.419
flat angles P-C4'-P energy: -15.667
tors. eta vs tors. theta energy: -45.867
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: 7
=====================================
Write number: 278
Temperature: 1.250000
Total energy: -441.740496 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -441.740496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -443.372877 (E_RNA)
where:
Base-Base interactions energy: -327.767
where: short stacking energy: -121.438
Base-Backbone interact. energy: -0.062
local terms energy: -115.544693
where:
bonds (distance) C4'-P energy: -21.462
bonds (distance) P-C4' energy: -19.070
flat angles C4'-P-C4' energy: -26.366
flat angles P-C4'-P energy: -13.770
tors. eta vs tors. theta energy: -34.876
Dist. restrs. and SS energy: 1.632 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 278
Temperature: 1.300000
Total energy: -506.981261 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.981261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.120519 (E_RNA)
where:
Base-Base interactions energy: -359.036
where: short stacking energy: -139.392
Base-Backbone interact. energy: -0.285
local terms energy: -147.799122
where:
bonds (distance) C4'-P energy: -19.809
bonds (distance) P-C4' energy: -29.215
flat angles C4'-P-C4' energy: -30.230
flat angles P-C4'-P energy: -23.223
tors. eta vs tors. theta energy: -45.322
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: 3
=====================================
Write number: 278
Temperature: 1.350000
Total energy: -453.443079 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -453.443079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -455.799790 (E_RNA)
where:
Base-Base interactions energy: -331.806
where: short stacking energy: -126.477
Base-Backbone interact. energy: 0.197
local terms energy: -124.190799
where:
bonds (distance) C4'-P energy: -23.460
bonds (distance) P-C4' energy: -24.690
flat angles C4'-P-C4' energy: -24.911
flat angles P-C4'-P energy: -14.356
tors. eta vs tors. theta energy: -36.774
Dist. restrs. and SS energy: 2.357 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 279
Temperature: 0.900000
Total energy: -560.831851 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.831851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.965273 (E_RNA)
where:
Base-Base interactions energy: -390.889
where: short stacking energy: -152.405
Base-Backbone interact. energy: -0.000
local terms energy: -170.075582
where:
bonds (distance) C4'-P energy: -28.247
bonds (distance) P-C4' energy: -31.530
flat angles C4'-P-C4' energy: -34.161
flat angles P-C4'-P energy: -26.646
tors. eta vs tors. theta energy: -49.491
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: 9
=====================================
Write number: 279
Temperature: 0.950000
Total energy: -557.775718 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.775718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.109535 (E_RNA)
where:
Base-Base interactions energy: -390.120
where: short stacking energy: -152.777
Base-Backbone interact. energy: -0.058
local terms energy: -168.138726
where:
bonds (distance) C4'-P energy: -32.988
bonds (distance) P-C4' energy: -30.168
flat angles C4'-P-C4' energy: -33.385
flat angles P-C4'-P energy: -22.049
tors. eta vs tors. theta energy: -49.549
Dist. restrs. and SS energy: 0.334 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.207 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 279
Temperature: 1.000000
Total energy: -541.636037 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.636037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.900349 (E_RNA)
where:
Base-Base interactions energy: -396.159
where: short stacking energy: -153.480
Base-Backbone interact. energy: -0.125
local terms energy: -145.615993
where:
bonds (distance) C4'-P energy: -24.071
bonds (distance) P-C4' energy: -22.581
flat angles C4'-P-C4' energy: -32.484
flat angles P-C4'-P energy: -18.388
tors. eta vs tors. theta energy: -48.092
Dist. restrs. and SS energy: 0.264 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 279
Temperature: 1.050000
Total energy: -540.426256 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.426256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.592606 (E_RNA)
where:
Base-Base interactions energy: -385.105
where: short stacking energy: -153.009
Base-Backbone interact. energy: -0.002
local terms energy: -155.485039
where:
bonds (distance) C4'-P energy: -28.457
bonds (distance) P-C4' energy: -23.095
flat angles C4'-P-C4' energy: -31.655
flat angles P-C4'-P energy: -24.222
tors. eta vs tors. theta energy: -48.055
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: 1
=====================================
Write number: 279
Temperature: 1.100000
Total energy: -527.524757 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.524757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.024816 (E_RNA)
where:
Base-Base interactions energy: -378.907
where: short stacking energy: -147.868
Base-Backbone interact. energy: -0.115
local terms energy: -149.002732
where:
bonds (distance) C4'-P energy: -26.919
bonds (distance) P-C4' energy: -31.055
flat angles C4'-P-C4' energy: -30.498
flat angles P-C4'-P energy: -15.694
tors. eta vs tors. theta energy: -44.837
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: 10
=====================================
Write number: 279
Temperature: 1.150000
Total energy: -511.665352 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.665352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.020922 (E_RNA)
where:
Base-Base interactions energy: -364.852
where: short stacking energy: -139.495
Base-Backbone interact. energy: -1.064
local terms energy: -146.104745
where:
bonds (distance) C4'-P energy: -26.665
bonds (distance) P-C4' energy: -28.495
flat angles C4'-P-C4' energy: -26.636
flat angles P-C4'-P energy: -20.873
tors. eta vs tors. theta energy: -43.435
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: 279
Temperature: 1.200000
Total energy: -520.935965 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.935965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.252737 (E_RNA)
where:
Base-Base interactions energy: -364.510
where: short stacking energy: -143.258
Base-Backbone interact. energy: -0.000
local terms energy: -156.742274
where:
bonds (distance) C4'-P energy: -25.114
bonds (distance) P-C4' energy: -30.386
flat angles C4'-P-C4' energy: -31.700
flat angles P-C4'-P energy: -20.965
tors. eta vs tors. theta energy: -48.577
Dist. restrs. and SS energy: 0.317 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 279
Temperature: 1.250000
Total energy: -510.899957 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.899957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.493253 (E_RNA)
where:
Base-Base interactions energy: -373.387
where: short stacking energy: -152.473
Base-Backbone interact. energy: -0.004
local terms energy: -138.343459
where:
bonds (distance) C4'-P energy: -21.287
bonds (distance) P-C4' energy: -21.189
flat angles C4'-P-C4' energy: -28.284
flat angles P-C4'-P energy: -24.464
tors. eta vs tors. theta energy: -43.119
Dist. restrs. and SS energy: 0.593 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.242 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 279
Temperature: 1.300000
Total energy: -426.431865 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -426.431865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -427.943117 (E_RNA)
where:
Base-Base interactions energy: -308.255
where: short stacking energy: -110.476
Base-Backbone interact. energy: -0.151
local terms energy: -119.536713
where:
bonds (distance) C4'-P energy: -19.081
bonds (distance) P-C4' energy: -24.590
flat angles C4'-P-C4' energy: -24.180
flat angles P-C4'-P energy: -18.701
tors. eta vs tors. theta energy: -32.985
Dist. restrs. and SS energy: 1.511 (S_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: 279
Temperature: 1.350000
Total energy: -454.823125 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -454.823125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -455.623848 (E_RNA)
where:
Base-Base interactions energy: -334.993
where: short stacking energy: -126.573
Base-Backbone interact. energy: 7.404
local terms energy: -128.034790
where:
bonds (distance) C4'-P energy: -19.748
bonds (distance) P-C4' energy: -30.175
flat angles C4'-P-C4' energy: -24.326
flat angles P-C4'-P energy: -21.452
tors. eta vs tors. theta energy: -32.334
Dist. restrs. and SS energy: 0.801 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 280
Temperature: 0.900000
Total energy: -559.776448 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.776448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.179450 (E_RNA)
where:
Base-Base interactions energy: -396.493
where: short stacking energy: -158.843
Base-Backbone interact. energy: -0.000
local terms energy: -163.685739
where:
bonds (distance) C4'-P energy: -28.645
bonds (distance) P-C4' energy: -29.867
flat angles C4'-P-C4' energy: -32.870
flat angles P-C4'-P energy: -22.161
tors. eta vs tors. theta energy: -50.142
Dist. restrs. and SS energy: 0.403 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 280
Temperature: 0.950000
Total energy: -552.944929 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.944929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.973780 (E_RNA)
where:
Base-Base interactions energy: -395.873
where: short stacking energy: -153.117
Base-Backbone interact. energy: -0.131
local terms energy: -158.216418
where:
bonds (distance) C4'-P energy: -28.469
bonds (distance) P-C4' energy: -26.687
flat angles C4'-P-C4' energy: -30.131
flat angles P-C4'-P energy: -26.201
tors. eta vs tors. theta energy: -46.729
Dist. restrs. and SS energy: 0.029 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.246 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 280
Temperature: 1.000000
Total energy: -544.405279 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.405279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.842744 (E_RNA)
where:
Base-Base interactions energy: -388.871
where: short stacking energy: -154.413
Base-Backbone interact. energy: -0.003
local terms energy: -155.969059
where:
bonds (distance) C4'-P energy: -24.479
bonds (distance) P-C4' energy: -26.481
flat angles C4'-P-C4' energy: -32.447
flat angles P-C4'-P energy: -21.588
tors. eta vs tors. theta energy: -50.974
Dist. restrs. and SS energy: 0.437 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 280
Temperature: 1.050000
Total energy: -538.174488 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.174488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.653633 (E_RNA)
where:
Base-Base interactions energy: -389.543
where: short stacking energy: -155.405
Base-Backbone interact. energy: -0.000
local terms energy: -149.109785
where:
bonds (distance) C4'-P energy: -22.393
bonds (distance) P-C4' energy: -27.438
flat angles C4'-P-C4' energy: -29.469
flat angles P-C4'-P energy: -21.035
tors. eta vs tors. theta energy: -48.776
Dist. restrs. and SS energy: 0.479 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 280
Temperature: 1.100000
Total energy: -525.309445 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.309445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.658784 (E_RNA)
where:
Base-Base interactions energy: -372.117
where: short stacking energy: -142.889
Base-Backbone interact. energy: -0.037
local terms energy: -153.504923
where:
bonds (distance) C4'-P energy: -25.743
bonds (distance) P-C4' energy: -29.260
flat angles C4'-P-C4' energy: -28.653
flat angles P-C4'-P energy: -20.558
tors. eta vs tors. theta energy: -49.291
Dist. restrs. and SS energy: 0.349 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 280
Temperature: 1.150000
Total energy: -514.556545 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.556545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.868225 (E_RNA)
where:
Base-Base interactions energy: -368.215
where: short stacking energy: -142.684
Base-Backbone interact. energy: -0.172
local terms energy: -146.481191
where:
bonds (distance) C4'-P energy: -24.927
bonds (distance) P-C4' energy: -22.135
flat angles C4'-P-C4' energy: -32.522
flat angles P-C4'-P energy: -19.513
tors. eta vs tors. theta energy: -47.384
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: 6
=====================================
Write number: 280
Temperature: 1.200000
Total energy: -508.687137 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.687137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.466379 (E_RNA)
where:
Base-Base interactions energy: -364.356
where: short stacking energy: -147.267
Base-Backbone interact. energy: -0.521
local terms energy: -144.869590
where:
bonds (distance) C4'-P energy: -26.917
bonds (distance) P-C4' energy: -24.132
flat angles C4'-P-C4' energy: -29.350
flat angles P-C4'-P energy: -20.490
tors. eta vs tors. theta energy: -43.982
Dist. restrs. and SS energy: 0.779 (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: 4
=====================================
Write number: 280
Temperature: 1.250000
Total energy: -510.654502 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.654502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.871481 (E_RNA)
where:
Base-Base interactions energy: -379.463
where: short stacking energy: -143.868
Base-Backbone interact. energy: -0.042
local terms energy: -131.366523
where:
bonds (distance) C4'-P energy: -13.648
bonds (distance) P-C4' energy: -23.239
flat angles C4'-P-C4' energy: -32.052
flat angles P-C4'-P energy: -19.080
tors. eta vs tors. theta energy: -43.348
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: 3
=====================================
Write number: 280
Temperature: 1.300000
Total energy: -460.990663 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -460.990663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -462.047735 (E_RNA)
where:
Base-Base interactions energy: -342.252
where: short stacking energy: -130.939
Base-Backbone interact. energy: -0.231
local terms energy: -119.564540
where:
bonds (distance) C4'-P energy: -20.228
bonds (distance) P-C4' energy: -27.545
flat angles C4'-P-C4' energy: -21.841
flat angles P-C4'-P energy: -17.125
tors. eta vs tors. theta energy: -32.826
Dist. restrs. and SS energy: 1.057 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 280
Temperature: 1.350000
Total energy: -429.431623 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -429.431623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -432.173123 (E_RNA)
where:
Base-Base interactions energy: -315.942
where: short stacking energy: -124.125
Base-Backbone interact. energy: -0.538
local terms energy: -115.693142
where:
bonds (distance) C4'-P energy: -26.021
bonds (distance) P-C4' energy: -21.096
flat angles C4'-P-C4' energy: -16.826
flat angles P-C4'-P energy: -18.444
tors. eta vs tors. theta energy: -33.306
Dist. restrs. and SS energy: 2.741 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 281
Temperature: 0.900000
Total energy: -554.855882 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.855882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.231147 (E_RNA)
where:
Base-Base interactions energy: -391.025
where: short stacking energy: -154.054
Base-Backbone interact. energy: -0.045
local terms energy: -164.161529
where:
bonds (distance) C4'-P energy: -23.946
bonds (distance) P-C4' energy: -31.393
flat angles C4'-P-C4' energy: -33.709
flat angles P-C4'-P energy: -26.532
tors. eta vs tors. theta energy: -48.581
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: 9
=====================================
Write number: 281
Temperature: 0.950000
Total energy: -554.889063 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.889063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.013826 (E_RNA)
where:
Base-Base interactions energy: -389.678
where: short stacking energy: -149.618
Base-Backbone interact. energy: -0.003
local terms energy: -166.425629
where:
bonds (distance) C4'-P energy: -28.435
bonds (distance) P-C4' energy: -31.698
flat angles C4'-P-C4' energy: -34.864
flat angles P-C4'-P energy: -22.997
tors. eta vs tors. theta energy: -48.432
Dist. restrs. and SS energy: 0.125 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.092 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 281
Temperature: 1.000000
Total energy: -542.553189 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.553189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.845140 (E_RNA)
where:
Base-Base interactions energy: -386.221
where: short stacking energy: -152.844
Base-Backbone interact. energy: -0.002
local terms energy: -156.622869
where:
bonds (distance) C4'-P energy: -25.579
bonds (distance) P-C4' energy: -24.284
flat angles C4'-P-C4' energy: -33.817
flat angles P-C4'-P energy: -23.110
tors. eta vs tors. theta energy: -49.833
Dist. restrs. and SS energy: 0.292 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 281
Temperature: 1.050000
Total energy: -531.517565 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.517565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.523957 (E_RNA)
where:
Base-Base interactions energy: -376.629
where: short stacking energy: -149.764
Base-Backbone interact. energy: -0.297
local terms energy: -155.597180
where:
bonds (distance) C4'-P energy: -23.007
bonds (distance) P-C4' energy: -29.720
flat angles C4'-P-C4' energy: -32.896
flat angles P-C4'-P energy: -23.595
tors. eta vs tors. theta energy: -46.379
Dist. restrs. and SS energy: 1.006 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 281
Temperature: 1.100000
Total energy: -525.208782 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.208782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.775325 (E_RNA)
where:
Base-Base interactions energy: -388.313
where: short stacking energy: -153.017
Base-Backbone interact. energy: -0.005
local terms energy: -137.457381
where:
bonds (distance) C4'-P energy: -20.467
bonds (distance) P-C4' energy: -20.972
flat angles C4'-P-C4' energy: -28.874
flat angles P-C4'-P energy: -21.597
tors. eta vs tors. theta energy: -45.547
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: 6
=====================================
Write number: 281
Temperature: 1.150000
Total energy: -526.849636 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.849636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.539097 (E_RNA)
where:
Base-Base interactions energy: -379.154
where: short stacking energy: -148.064
Base-Backbone interact. energy: 1.378
local terms energy: -149.763684
where:
bonds (distance) C4'-P energy: -26.328
bonds (distance) P-C4' energy: -27.980
flat angles C4'-P-C4' energy: -26.696
flat angles P-C4'-P energy: -23.599
tors. eta vs tors. theta energy: -45.161
Dist. restrs. and SS energy: 0.689 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 281
Temperature: 1.200000
Total energy: -514.647960 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.647960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.039023 (E_RNA)
where:
Base-Base interactions energy: -377.592
where: short stacking energy: -156.069
Base-Backbone interact. energy: 1.167
local terms energy: -138.998694
where:
bonds (distance) C4'-P energy: -21.855
bonds (distance) P-C4' energy: -27.902
flat angles C4'-P-C4' energy: -23.652
flat angles P-C4'-P energy: -18.754
tors. eta vs tors. theta energy: -46.836
Dist. restrs. and SS energy: 0.391 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.384 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 281
Temperature: 1.250000
Total energy: -493.133899 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -493.133899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -493.901597 (E_RNA)
where:
Base-Base interactions energy: -344.122
where: short stacking energy: -132.388
Base-Backbone interact. energy: -0.499
local terms energy: -149.280628
where:
bonds (distance) C4'-P energy: -28.563
bonds (distance) P-C4' energy: -32.610
flat angles C4'-P-C4' energy: -27.308
flat angles P-C4'-P energy: -17.744
tors. eta vs tors. theta energy: -43.055
Dist. restrs. and SS energy: 0.768 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 281
Temperature: 1.300000
Total energy: -457.056297 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -457.056297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -457.580449 (E_RNA)
where:
Base-Base interactions energy: -337.812
where: short stacking energy: -118.557
Base-Backbone interact. energy: -0.139
local terms energy: -119.630053
where:
bonds (distance) C4'-P energy: -24.166
bonds (distance) P-C4' energy: -25.859
flat angles C4'-P-C4' energy: -18.857
flat angles P-C4'-P energy: -18.796
tors. eta vs tors. theta energy: -31.953
Dist. restrs. and SS energy: 0.524 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 281
Temperature: 1.350000
Total energy: -434.354521 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -434.354521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -437.948721 (E_RNA)
where:
Base-Base interactions energy: -326.312
where: short stacking energy: -119.884
Base-Backbone interact. energy: -0.138
local terms energy: -111.499453
where:
bonds (distance) C4'-P energy: -23.393
bonds (distance) P-C4' energy: -19.921
flat angles C4'-P-C4' energy: -22.564
flat angles P-C4'-P energy: -15.240
tors. eta vs tors. theta energy: -30.381
Dist. restrs. and SS energy: 3.594 (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: 9
=====================================
Write number: 282
Temperature: 0.900000
Total energy: -561.055655 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.055655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.115383 (E_RNA)
where:
Base-Base interactions energy: -394.372
where: short stacking energy: -155.482
Base-Backbone interact. energy: -0.211
local terms energy: -166.531949
where:
bonds (distance) C4'-P energy: -32.337
bonds (distance) P-C4' energy: -30.606
flat angles C4'-P-C4' energy: -31.430
flat angles P-C4'-P energy: -22.144
tors. eta vs tors. theta energy: -50.014
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: 5
=====================================
Write number: 282
Temperature: 0.950000
Total energy: -558.216798 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.216798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.378023 (E_RNA)
where:
Base-Base interactions energy: -394.184
where: short stacking energy: -158.945
Base-Backbone interact. energy: -0.010
local terms energy: -164.184448
where:
bonds (distance) C4'-P energy: -26.014
bonds (distance) P-C4' energy: -25.278
flat angles C4'-P-C4' energy: -34.019
flat angles P-C4'-P energy: -26.565
tors. eta vs tors. theta energy: -52.308
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: 2
=====================================
Write number: 282
Temperature: 1.000000
Total energy: -546.102713 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.102713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.123080 (E_RNA)
where:
Base-Base interactions energy: -398.888
where: short stacking energy: -152.123
Base-Backbone interact. energy: -0.048
local terms energy: -148.186684
where:
bonds (distance) C4'-P energy: -20.794
bonds (distance) P-C4' energy: -27.797
flat angles C4'-P-C4' energy: -29.161
flat angles P-C4'-P energy: -22.786
tors. eta vs tors. theta energy: -47.648
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: 4, replica: 8
=====================================
Write number: 282
Temperature: 1.050000
Total energy: -538.123627 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.123627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.461800 (E_RNA)
where:
Base-Base interactions energy: -394.799
where: short stacking energy: -160.271
Base-Backbone interact. energy: -0.002
local terms energy: -143.660803
where:
bonds (distance) C4'-P energy: -22.276
bonds (distance) P-C4' energy: -24.940
flat angles C4'-P-C4' energy: -26.735
flat angles P-C4'-P energy: -22.214
tors. eta vs tors. theta energy: -47.495
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: 6
=====================================
Write number: 282
Temperature: 1.100000
Total energy: -532.437540 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.437540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.755368 (E_RNA)
where:
Base-Base interactions energy: -386.411
where: short stacking energy: -151.875
Base-Backbone interact. energy: -0.005
local terms energy: -146.585668
where:
bonds (distance) C4'-P energy: -23.891
bonds (distance) P-C4' energy: -24.948
flat angles C4'-P-C4' energy: -32.409
flat angles P-C4'-P energy: -19.550
tors. eta vs tors. theta energy: -45.788
Dist. restrs. and SS energy: 0.318 (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: 10
=====================================
Write number: 282
Temperature: 1.150000
Total energy: -521.987546 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.987546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.576321 (E_RNA)
where:
Base-Base interactions energy: -377.428
where: short stacking energy: -146.783
Base-Backbone interact. energy: -0.010
local terms energy: -145.137614
where:
bonds (distance) C4'-P energy: -26.146
bonds (distance) P-C4' energy: -25.428
flat angles C4'-P-C4' energy: -28.911
flat angles P-C4'-P energy: -18.236
tors. eta vs tors. theta energy: -46.417
Dist. restrs. and SS energy: 0.589 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 282
Temperature: 1.200000
Total energy: -511.150419 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.150419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.289757 (E_RNA)
where:
Base-Base interactions energy: -367.345
where: short stacking energy: -136.799
Base-Backbone interact. energy: -0.001
local terms energy: -143.943766
where:
bonds (distance) C4'-P energy: -23.822
bonds (distance) P-C4' energy: -22.760
flat angles C4'-P-C4' energy: -29.712
flat angles P-C4'-P energy: -21.026
tors. eta vs tors. theta energy: -46.624
Dist. restrs. and SS energy: 0.139 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 282
Temperature: 1.250000
Total energy: -491.381558 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -491.381558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -492.252531 (E_RNA)
where:
Base-Base interactions energy: -355.444
where: short stacking energy: -133.144
Base-Backbone interact. energy: -0.136
local terms energy: -136.672617
where:
bonds (distance) C4'-P energy: -26.409
bonds (distance) P-C4' energy: -25.815
flat angles C4'-P-C4' energy: -29.658
flat angles P-C4'-P energy: -13.004
tors. eta vs tors. theta energy: -41.786
Dist. restrs. and SS energy: 0.871 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 282
Temperature: 1.300000
Total energy: -422.537488 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -422.537488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -427.382669 (E_RNA)
where:
Base-Base interactions energy: -311.057
where: short stacking energy: -118.517
Base-Backbone interact. energy: -0.037
local terms energy: -116.288982
where:
bonds (distance) C4'-P energy: -20.255
bonds (distance) P-C4' energy: -22.775
flat angles C4'-P-C4' energy: -26.084
flat angles P-C4'-P energy: -13.785
tors. eta vs tors. theta energy: -33.391
Dist. restrs. and SS energy: 4.845 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 282
Temperature: 1.350000
Total energy: -437.828234 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -437.828234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -443.978512 (E_RNA)
where:
Base-Base interactions energy: -309.821
where: short stacking energy: -125.674
Base-Backbone interact. energy: 2.226
local terms energy: -136.383758
where:
bonds (distance) C4'-P energy: -22.316
bonds (distance) P-C4' energy: -27.389
flat angles C4'-P-C4' energy: -32.978
flat angles P-C4'-P energy: -17.428
tors. eta vs tors. theta energy: -36.272
Dist. restrs. and SS energy: 6.150 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 283
Temperature: 0.900000
Total energy: -558.404263 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.404263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.635644 (E_RNA)
where:
Base-Base interactions energy: -399.673
where: short stacking energy: -157.200
Base-Backbone interact. energy: -0.165
local terms energy: -159.703630
where:
bonds (distance) C4'-P energy: -29.230
bonds (distance) P-C4' energy: -22.302
flat angles C4'-P-C4' energy: -34.249
flat angles P-C4'-P energy: -22.772
tors. eta vs tors. theta energy: -51.150
Dist. restrs. and SS energy: 0.231 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.906 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 283
Temperature: 0.950000
Total energy: -549.025710 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.025710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.093222 (E_RNA)
where:
Base-Base interactions energy: -386.440
where: short stacking energy: -149.930
Base-Backbone interact. energy: -0.005
local terms energy: -162.648789
where:
bonds (distance) C4'-P energy: -28.913
bonds (distance) P-C4' energy: -30.459
flat angles C4'-P-C4' energy: -33.519
flat angles P-C4'-P energy: -23.592
tors. eta vs tors. theta energy: -46.166
Dist. restrs. and SS energy: 0.068 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 283
Temperature: 1.000000
Total energy: -553.284287 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.284287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.371783 (E_RNA)
where:
Base-Base interactions energy: -398.114
where: short stacking energy: -160.185
Base-Backbone interact. energy: -0.001
local terms energy: -155.256632
where:
bonds (distance) C4'-P energy: -26.329
bonds (distance) P-C4' energy: -26.134
flat angles C4'-P-C4' energy: -31.667
flat angles P-C4'-P energy: -24.196
tors. eta vs tors. theta energy: -46.930
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: 8
=====================================
Write number: 283
Temperature: 1.050000
Total energy: -546.054011 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.054011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.308192 (E_RNA)
where:
Base-Base interactions energy: -388.030
where: short stacking energy: -153.693
Base-Backbone interact. energy: -0.001
local terms energy: -158.277613
where:
bonds (distance) C4'-P energy: -21.734
bonds (distance) P-C4' energy: -30.087
flat angles C4'-P-C4' energy: -31.354
flat angles P-C4'-P energy: -28.002
tors. eta vs tors. theta energy: -47.101
Dist. restrs. and SS energy: 0.254 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 283
Temperature: 1.100000
Total energy: -529.845476 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.845476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.064996 (E_RNA)
where:
Base-Base interactions energy: -386.983
where: short stacking energy: -153.029
Base-Backbone interact. energy: -0.014
local terms energy: -143.068307
where:
bonds (distance) C4'-P energy: -21.137
bonds (distance) P-C4' energy: -18.921
flat angles C4'-P-C4' energy: -34.054
flat angles P-C4'-P energy: -21.748
tors. eta vs tors. theta energy: -47.207
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: 1
=====================================
Write number: 283
Temperature: 1.150000
Total energy: -533.972258 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.972258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.388158 (E_RNA)
where:
Base-Base interactions energy: -382.966
where: short stacking energy: -151.968
Base-Backbone interact. energy: -0.016
local terms energy: -151.406143
where:
bonds (distance) C4'-P energy: -24.573
bonds (distance) P-C4' energy: -33.103
flat angles C4'-P-C4' energy: -27.619
flat angles P-C4'-P energy: -21.406
tors. eta vs tors. theta energy: -44.706
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: 7, replica: 10
=====================================
Write number: 283
Temperature: 1.200000
Total energy: -512.497647 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.497647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.784625 (E_RNA)
where:
Base-Base interactions energy: -370.778
where: short stacking energy: -142.273
Base-Backbone interact. energy: -0.005
local terms energy: -142.001560
where:
bonds (distance) C4'-P energy: -19.782
bonds (distance) P-C4' energy: -24.236
flat angles C4'-P-C4' energy: -30.099
flat angles P-C4'-P energy: -22.883
tors. eta vs tors. theta energy: -45.003
Dist. restrs. and SS energy: 0.287 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 283
Temperature: 1.250000
Total energy: -429.473728 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -429.473728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -433.351791 (E_RNA)
where:
Base-Base interactions energy: -318.661
where: short stacking energy: -115.133
Base-Backbone interact. energy: -0.027
local terms energy: -114.663677
where:
bonds (distance) C4'-P energy: -24.463
bonds (distance) P-C4' energy: -17.950
flat angles C4'-P-C4' energy: -21.674
flat angles P-C4'-P energy: -18.341
tors. eta vs tors. theta energy: -32.235
Dist. restrs. and SS energy: 3.878 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 283
Temperature: 1.300000
Total energy: -469.453759 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -469.453759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -469.951102 (E_RNA)
where:
Base-Base interactions energy: -341.531
where: short stacking energy: -129.285
Base-Backbone interact. energy: 0.157
local terms energy: -128.577215
where:
bonds (distance) C4'-P energy: -19.638
bonds (distance) P-C4' energy: -22.526
flat angles C4'-P-C4' energy: -26.824
flat angles P-C4'-P energy: -16.803
tors. eta vs tors. theta energy: -42.786
Dist. restrs. and SS energy: 0.497 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 283
Temperature: 1.350000
Total energy: -436.924187 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -436.924187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -442.536533 (E_RNA)
where:
Base-Base interactions energy: -324.567
where: short stacking energy: -116.360
Base-Backbone interact. energy: 0.020
local terms energy: -117.988767
where:
bonds (distance) C4'-P energy: -25.478
bonds (distance) P-C4' energy: -25.314
flat angles C4'-P-C4' energy: -25.154
flat angles P-C4'-P energy: -13.161
tors. eta vs tors. theta energy: -28.881
Dist. restrs. and SS energy: 5.612 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 284
Temperature: 0.900000
Total energy: -553.195255 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.195255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.281682 (E_RNA)
where:
Base-Base interactions energy: -389.600
where: short stacking energy: -153.775
Base-Backbone interact. energy: -0.002
local terms energy: -165.304203
where:
bonds (distance) C4'-P energy: -27.615
bonds (distance) P-C4' energy: -30.189
flat angles C4'-P-C4' energy: -33.229
flat angles P-C4'-P energy: -27.254
tors. eta vs tors. theta energy: -47.017
Dist. restrs. and SS energy: 0.086 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.624 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 284
Temperature: 0.950000
Total energy: -550.503938 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.503938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.783169 (E_RNA)
where:
Base-Base interactions energy: -393.124
where: short stacking energy: -157.661
Base-Backbone interact. energy: -0.000
local terms energy: -157.658297
where:
bonds (distance) C4'-P energy: -28.102
bonds (distance) P-C4' energy: -26.841
flat angles C4'-P-C4' energy: -30.792
flat angles P-C4'-P energy: -24.644
tors. eta vs tors. theta energy: -47.279
Dist. restrs. and SS energy: 0.279 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 284
Temperature: 1.000000
Total energy: -541.804297 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.804297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.967160 (E_RNA)
where:
Base-Base interactions energy: -390.434
where: short stacking energy: -158.395
Base-Backbone interact. energy: -0.021
local terms energy: -151.512273
where:
bonds (distance) C4'-P energy: -21.109
bonds (distance) P-C4' energy: -31.451
flat angles C4'-P-C4' energy: -28.497
flat angles P-C4'-P energy: -25.166
tors. eta vs tors. theta energy: -45.290
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: 5
=====================================
Write number: 284
Temperature: 1.050000
Total energy: -536.797674 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.797674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.153114 (E_RNA)
where:
Base-Base interactions energy: -389.870
where: short stacking energy: -152.048
Base-Backbone interact. energy: -0.001
local terms energy: -147.281680
where:
bonds (distance) C4'-P energy: -22.645
bonds (distance) P-C4' energy: -24.931
flat angles C4'-P-C4' energy: -28.596
flat angles P-C4'-P energy: -24.412
tors. eta vs tors. theta energy: -46.697
Dist. restrs. and SS energy: 0.355 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 284
Temperature: 1.100000
Total energy: -521.851617 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.851617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.599482 (E_RNA)
where:
Base-Base interactions energy: -373.785
where: short stacking energy: -145.153
Base-Backbone interact. energy: -0.002
local terms energy: -148.813076
where:
bonds (distance) C4'-P energy: -28.925
bonds (distance) P-C4' energy: -23.283
flat angles C4'-P-C4' energy: -31.044
flat angles P-C4'-P energy: -19.583
tors. eta vs tors. theta energy: -45.979
Dist. restrs. and SS energy: 0.748 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 284
Temperature: 1.150000
Total energy: -533.030714 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.030714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.841591 (E_RNA)
where:
Base-Base interactions energy: -375.902
where: short stacking energy: -145.861
Base-Backbone interact. energy: -0.004
local terms energy: -159.017074
where:
bonds (distance) C4'-P energy: -24.320
bonds (distance) P-C4' energy: -27.195
flat angles C4'-P-C4' energy: -32.977
flat angles P-C4'-P energy: -27.465
tors. eta vs tors. theta energy: -47.060
Dist. restrs. and SS energy: 0.811 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.082 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 284
Temperature: 1.200000
Total energy: -441.018277 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -441.018277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -441.471986 (E_RNA)
where:
Base-Base interactions energy: -325.841
where: short stacking energy: -121.666
Base-Backbone interact. energy: 0.670
local terms energy: -116.300951
where:
bonds (distance) C4'-P energy: -19.594
bonds (distance) P-C4' energy: -24.022
flat angles C4'-P-C4' energy: -23.864
flat angles P-C4'-P energy: -19.009
tors. eta vs tors. theta energy: -29.812
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: 10
=====================================
Write number: 284
Temperature: 1.250000
Total energy: -508.718425 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.718425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.223733 (E_RNA)
where:
Base-Base interactions energy: -372.719
where: short stacking energy: -149.474
Base-Backbone interact. energy: -0.001
local terms energy: -136.503692
where:
bonds (distance) C4'-P energy: -19.296
bonds (distance) P-C4' energy: -28.090
flat angles C4'-P-C4' energy: -25.462
flat angles P-C4'-P energy: -17.558
tors. eta vs tors. theta energy: -46.098
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: 4
=====================================
Write number: 284
Temperature: 1.300000
Total energy: -466.811608 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -466.811608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -467.685971 (E_RNA)
where:
Base-Base interactions energy: -333.699
where: short stacking energy: -124.337
Base-Backbone interact. energy: 0.425
local terms energy: -134.411734
where:
bonds (distance) C4'-P energy: -17.079
bonds (distance) P-C4' energy: -23.714
flat angles C4'-P-C4' energy: -29.758
flat angles P-C4'-P energy: -19.135
tors. eta vs tors. theta energy: -44.727
Dist. restrs. and SS energy: 0.874 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 284
Temperature: 1.350000
Total energy: -441.309645 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -441.309645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -442.253843 (E_RNA)
where:
Base-Base interactions energy: -326.764
where: short stacking energy: -119.992
Base-Backbone interact. energy: 3.768
local terms energy: -119.258493
where:
bonds (distance) C4'-P energy: -18.655
bonds (distance) P-C4' energy: -25.399
flat angles C4'-P-C4' energy: -23.662
flat angles P-C4'-P energy: -15.401
tors. eta vs tors. theta energy: -36.142
Dist. restrs. and SS energy: 0.944 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 285
Temperature: 0.900000
Total energy: -552.903780 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.903780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.038986 (E_RNA)
where:
Base-Base interactions energy: -395.645
where: short stacking energy: -155.760
Base-Backbone interact. energy: -0.140
local terms energy: -158.005169
where:
bonds (distance) C4'-P energy: -23.991
bonds (distance) P-C4' energy: -30.337
flat angles C4'-P-C4' energy: -32.500
flat angles P-C4'-P energy: -22.451
tors. eta vs tors. theta energy: -48.727
Dist. restrs. and SS energy: 0.135 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.751 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 285
Temperature: 0.950000
Total energy: -557.067239 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.067239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.191409 (E_RNA)
where:
Base-Base interactions energy: -397.631
where: short stacking energy: -156.756
Base-Backbone interact. energy: -0.009
local terms energy: -159.551762
where:
bonds (distance) C4'-P energy: -25.527
bonds (distance) P-C4' energy: -24.312
flat angles C4'-P-C4' energy: -31.352
flat angles P-C4'-P energy: -28.456
tors. eta vs tors. theta energy: -49.906
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: 8
=====================================
Write number: 285
Temperature: 1.000000
Total energy: -545.447164 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.447164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.046082 (E_RNA)
where:
Base-Base interactions energy: -392.801
where: short stacking energy: -152.178
Base-Backbone interact. energy: -0.001
local terms energy: -153.244010
where:
bonds (distance) C4'-P energy: -25.658
bonds (distance) P-C4' energy: -28.235
flat angles C4'-P-C4' energy: -29.532
flat angles P-C4'-P energy: -22.384
tors. eta vs tors. theta energy: -47.435
Dist. restrs. and SS energy: 0.599 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 285
Temperature: 1.050000
Total energy: -531.240804 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.240804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.534155 (E_RNA)
where:
Base-Base interactions energy: -377.426
where: short stacking energy: -150.007
Base-Backbone interact. energy: -0.591
local terms energy: -153.517239
where:
bonds (distance) C4'-P energy: -26.206
bonds (distance) P-C4' energy: -27.491
flat angles C4'-P-C4' energy: -32.094
flat angles P-C4'-P energy: -22.407
tors. eta vs tors. theta energy: -45.319
Dist. restrs. and SS energy: 0.293 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 285
Temperature: 1.100000
Total energy: -524.296846 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.296846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.890847 (E_RNA)
where:
Base-Base interactions energy: -371.849
where: short stacking energy: -149.436
Base-Backbone interact. energy: -0.008
local terms energy: -153.057000
where:
bonds (distance) C4'-P energy: -25.349
bonds (distance) P-C4' energy: -27.344
flat angles C4'-P-C4' energy: -33.681
flat angles P-C4'-P energy: -23.618
tors. eta vs tors. theta energy: -43.065
Dist. restrs. and SS energy: 0.594 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.023 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 285
Temperature: 1.150000
Total energy: -519.046703 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.046703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.595692 (E_RNA)
where:
Base-Base interactions energy: -373.292
where: short stacking energy: -147.327
Base-Backbone interact. energy: -0.361
local terms energy: -145.942832
where:
bonds (distance) C4'-P energy: -21.218
bonds (distance) P-C4' energy: -22.393
flat angles C4'-P-C4' energy: -34.512
flat angles P-C4'-P energy: -23.632
tors. eta vs tors. theta energy: -44.186
Dist. restrs. and SS energy: 0.549 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 285
Temperature: 1.200000
Total energy: -462.083633 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -462.083633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -462.822770 (E_RNA)
where:
Base-Base interactions energy: -349.735
where: short stacking energy: -131.123
Base-Backbone interact. energy: -0.084
local terms energy: -113.003553
where:
bonds (distance) C4'-P energy: -23.792
bonds (distance) P-C4' energy: -18.843
flat angles C4'-P-C4' energy: -18.775
flat angles P-C4'-P energy: -14.927
tors. eta vs tors. theta energy: -36.667
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: 8, replica: 10
=====================================
Write number: 285
Temperature: 1.250000
Total energy: -504.628452 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.628452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.807441 (E_RNA)
where:
Base-Base interactions energy: -365.417
where: short stacking energy: -150.531
Base-Backbone interact. energy: -0.087
local terms energy: -139.303222
where:
bonds (distance) C4'-P energy: -16.482
bonds (distance) P-C4' energy: -27.589
flat angles C4'-P-C4' energy: -30.875
flat angles P-C4'-P energy: -18.910
tors. eta vs tors. theta energy: -45.447
Dist. restrs. and SS energy: 0.179 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 285
Temperature: 1.300000
Total energy: -484.232059 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -484.232059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -485.179254 (E_RNA)
where:
Base-Base interactions energy: -352.470
where: short stacking energy: -140.052
Base-Backbone interact. energy: -0.585
local terms energy: -132.124195
where:
bonds (distance) C4'-P energy: -22.595
bonds (distance) P-C4' energy: -28.258
flat angles C4'-P-C4' energy: -27.693
flat angles P-C4'-P energy: -8.441
tors. eta vs tors. theta energy: -45.138
Dist. restrs. and SS energy: 0.947 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 285
Temperature: 1.350000
Total energy: -437.502990 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -437.502990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -438.731856 (E_RNA)
where:
Base-Base interactions energy: -318.807
where: short stacking energy: -124.047
Base-Backbone interact. energy: -0.095
local terms energy: -119.829812
where:
bonds (distance) C4'-P energy: -22.600
bonds (distance) P-C4' energy: -26.900
flat angles C4'-P-C4' energy: -25.708
flat angles P-C4'-P energy: -8.919
tors. eta vs tors. theta energy: -35.702
Dist. restrs. and SS energy: 1.229 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 286
Temperature: 0.900000
Total energy: -563.740669 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.740669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.921304 (E_RNA)
where:
Base-Base interactions energy: -399.874
where: short stacking energy: -158.363
Base-Backbone interact. energy: -0.280
local terms energy: -163.767909
where:
bonds (distance) C4'-P energy: -31.304
bonds (distance) P-C4' energy: -25.733
flat angles C4'-P-C4' energy: -32.360
flat angles P-C4'-P energy: -24.289
tors. eta vs tors. theta energy: -50.083
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: 9
=====================================
Write number: 286
Temperature: 0.950000
Total energy: -557.664839 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.664839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.118713 (E_RNA)
where:
Base-Base interactions energy: -391.229
where: short stacking energy: -159.332
Base-Backbone interact. energy: -0.019
local terms energy: -166.908442
where:
bonds (distance) C4'-P energy: -29.807
bonds (distance) P-C4' energy: -30.328
flat angles C4'-P-C4' energy: -31.345
flat angles P-C4'-P energy: -24.977
tors. eta vs tors. theta energy: -50.451
Dist. restrs. and SS energy: 0.454 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.038 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 286
Temperature: 1.000000
Total energy: -542.990833 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.990833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.047994 (E_RNA)
where:
Base-Base interactions energy: -391.064
where: short stacking energy: -154.465
Base-Backbone interact. energy: -0.003
local terms energy: -151.980824
where:
bonds (distance) C4'-P energy: -16.704
bonds (distance) P-C4' energy: -31.821
flat angles C4'-P-C4' energy: -33.404
flat angles P-C4'-P energy: -20.136
tors. eta vs tors. theta energy: -49.916
Dist. restrs. and SS energy: 0.057 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 286
Temperature: 1.050000
Total energy: -530.351021 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.351021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.497562 (E_RNA)
where:
Base-Base interactions energy: -381.606
where: short stacking energy: -150.459
Base-Backbone interact. energy: 0.118
local terms energy: -149.027659
where:
bonds (distance) C4'-P energy: -25.274
bonds (distance) P-C4' energy: -25.372
flat angles C4'-P-C4' energy: -30.885
flat angles P-C4'-P energy: -21.071
tors. eta vs tors. theta energy: -46.426
Dist. restrs. and SS energy: 0.147 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.017 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 286
Temperature: 1.100000
Total energy: -536.322751 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.322751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.258124 (E_RNA)
where:
Base-Base interactions energy: -371.497
where: short stacking energy: -149.314
Base-Backbone interact. energy: -0.040
local terms energy: -168.337959
where:
bonds (distance) C4'-P energy: -25.623
bonds (distance) P-C4' energy: -33.556
flat angles C4'-P-C4' energy: -32.445
flat angles P-C4'-P energy: -27.970
tors. eta vs tors. theta energy: -48.743
Dist. restrs. and SS energy: 0.935 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.617 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 286
Temperature: 1.150000
Total energy: -526.972930 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.972930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.689287 (E_RNA)
where:
Base-Base interactions energy: -366.442
where: short stacking energy: -149.782
Base-Backbone interact. energy: -0.002
local terms energy: -161.245612
where:
bonds (distance) C4'-P energy: -26.337
bonds (distance) P-C4' energy: -30.453
flat angles C4'-P-C4' energy: -31.036
flat angles P-C4'-P energy: -24.790
tors. eta vs tors. theta energy: -48.630
Dist. restrs. and SS energy: 0.716 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 286
Temperature: 1.200000
Total energy: -512.462686 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.462686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.016910 (E_RNA)
where:
Base-Base interactions energy: -377.305
where: short stacking energy: -145.086
Base-Backbone interact. energy: -0.002
local terms energy: -135.709682
where:
bonds (distance) C4'-P energy: -26.497
bonds (distance) P-C4' energy: -18.516
flat angles C4'-P-C4' energy: -28.699
flat angles P-C4'-P energy: -17.741
tors. eta vs tors. theta energy: -44.257
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: 8, replica: 7
=====================================
Write number: 286
Temperature: 1.250000
Total energy: -445.984186 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -445.984186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -447.165178 (E_RNA)
where:
Base-Base interactions energy: -328.236
where: short stacking energy: -111.739
Base-Backbone interact. energy: -0.090
local terms energy: -118.839671
where:
bonds (distance) C4'-P energy: -21.710
bonds (distance) P-C4' energy: -30.151
flat angles C4'-P-C4' energy: -22.197
flat angles P-C4'-P energy: -14.264
tors. eta vs tors. theta energy: -30.517
Dist. restrs. and SS energy: 1.181 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 286
Temperature: 1.300000
Total energy: -464.022728 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -464.022728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -464.678617 (E_RNA)
where:
Base-Base interactions energy: -339.078
where: short stacking energy: -122.437
Base-Backbone interact. energy: 0.189
local terms energy: -126.603971
where:
bonds (distance) C4'-P energy: -27.762
bonds (distance) P-C4' energy: -23.043
flat angles C4'-P-C4' energy: -24.957
flat angles P-C4'-P energy: -15.214
tors. eta vs tors. theta energy: -35.628
Dist. restrs. and SS energy: 0.656 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.814 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 286
Temperature: 1.350000
Total energy: -409.911060 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -409.911060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -412.285189 (E_RNA)
where:
Base-Base interactions energy: -314.636
where: short stacking energy: -112.076
Base-Backbone interact. energy: 3.419
local terms energy: -101.068604
where:
bonds (distance) C4'-P energy: -16.451
bonds (distance) P-C4' energy: -13.174
flat angles C4'-P-C4' energy: -19.816
flat angles P-C4'-P energy: -19.811
tors. eta vs tors. theta energy: -31.817
Dist. restrs. and SS energy: 2.374 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 287
Temperature: 0.900000
Total energy: -566.835509 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -566.835509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -567.247490 (E_RNA)
where:
Base-Base interactions energy: -393.821
where: short stacking energy: -156.553
Base-Backbone interact. energy: -0.165
local terms energy: -173.260856
where:
bonds (distance) C4'-P energy: -35.102
bonds (distance) P-C4' energy: -31.851
flat angles C4'-P-C4' energy: -32.663
flat angles P-C4'-P energy: -24.929
tors. eta vs tors. theta energy: -48.716
Dist. restrs. and SS energy: 0.412 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 287
Temperature: 0.950000
Total energy: -554.719598 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.719598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.912653 (E_RNA)
where:
Base-Base interactions energy: -392.220
where: short stacking energy: -160.314
Base-Backbone interact. energy: -0.241
local terms energy: -162.523567
where:
bonds (distance) C4'-P energy: -27.532
bonds (distance) P-C4' energy: -27.613
flat angles C4'-P-C4' energy: -34.217
flat angles P-C4'-P energy: -24.851
tors. eta vs tors. theta energy: -48.312
Dist. restrs. and SS energy: 0.193 (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: 1
=====================================
Write number: 287
Temperature: 1.000000
Total energy: -547.186476 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.186476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.445630 (E_RNA)
where:
Base-Base interactions energy: -384.593
where: short stacking energy: -150.170
Base-Backbone interact. energy: -0.071
local terms energy: -162.782287
where:
bonds (distance) C4'-P energy: -27.410
bonds (distance) P-C4' energy: -31.996
flat angles C4'-P-C4' energy: -31.188
flat angles P-C4'-P energy: -24.524
tors. eta vs tors. theta energy: -47.664
Dist. restrs. and SS energy: 0.259 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 287
Temperature: 1.050000
Total energy: -525.198274 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.198274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.424962 (E_RNA)
where:
Base-Base interactions energy: -371.232
where: short stacking energy: -142.854
Base-Backbone interact. energy: -0.015
local terms energy: -154.177768
where:
bonds (distance) C4'-P energy: -28.138
bonds (distance) P-C4' energy: -24.766
flat angles C4'-P-C4' energy: -26.578
flat angles P-C4'-P energy: -25.333
tors. eta vs tors. theta energy: -49.362
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: 8
=====================================
Write number: 287
Temperature: 1.100000
Total energy: -529.732450 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.732450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.883813 (E_RNA)
where:
Base-Base interactions energy: -387.974
where: short stacking energy: -151.542
Base-Backbone interact. energy: -0.014
local terms energy: -141.895574
where:
bonds (distance) C4'-P energy: -24.040
bonds (distance) P-C4' energy: -18.381
flat angles C4'-P-C4' energy: -29.128
flat angles P-C4'-P energy: -22.691
tors. eta vs tors. theta energy: -47.656
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: 10
=====================================
Write number: 287
Temperature: 1.150000
Total energy: -521.315037 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.315037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.533471 (E_RNA)
where:
Base-Base interactions energy: -385.073
where: short stacking energy: -155.406
Base-Backbone interact. energy: -0.003
local terms energy: -136.457587
where:
bonds (distance) C4'-P energy: -28.091
bonds (distance) P-C4' energy: -18.687
flat angles C4'-P-C4' energy: -24.462
flat angles P-C4'-P energy: -17.977
tors. eta vs tors. theta energy: -47.241
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: 5
=====================================
Write number: 287
Temperature: 1.200000
Total energy: -517.924516 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.924516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.210210 (E_RNA)
where:
Base-Base interactions energy: -371.323
where: short stacking energy: -141.016
Base-Backbone interact. energy: -0.032
local terms energy: -146.854636
where:
bonds (distance) C4'-P energy: -22.093
bonds (distance) P-C4' energy: -29.221
flat angles C4'-P-C4' energy: -29.916
flat angles P-C4'-P energy: -20.880
tors. eta vs tors. theta energy: -44.744
Dist. restrs. and SS energy: 0.286 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 287
Temperature: 1.250000
Total energy: -471.790676 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -471.790676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -474.197880 (E_RNA)
where:
Base-Base interactions energy: -341.900
where: short stacking energy: -137.479
Base-Backbone interact. energy: -0.014
local terms energy: -132.283693
where:
bonds (distance) C4'-P energy: -25.154
bonds (distance) P-C4' energy: -20.356
flat angles C4'-P-C4' energy: -28.996
flat angles P-C4'-P energy: -19.895
tors. eta vs tors. theta energy: -37.882
Dist. restrs. and SS energy: 2.407 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 287
Temperature: 1.300000
Total energy: -427.925904 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -427.925904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -435.762020 (E_RNA)
where:
Base-Base interactions energy: -298.743
where: short stacking energy: -115.159
Base-Backbone interact. energy: -0.370
local terms energy: -136.649250
where:
bonds (distance) C4'-P energy: -28.383
bonds (distance) P-C4' energy: -26.471
flat angles C4'-P-C4' energy: -25.321
flat angles P-C4'-P energy: -22.332
tors. eta vs tors. theta energy: -34.143
Dist. restrs. and SS energy: 7.836 (S_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: 287
Temperature: 1.350000
Total energy: -440.272111 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -440.272111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -442.987768 (E_RNA)
where:
Base-Base interactions energy: -335.610
where: short stacking energy: -123.879
Base-Backbone interact. energy: 0.838
local terms energy: -108.215190
where:
bonds (distance) C4'-P energy: -29.443
bonds (distance) P-C4' energy: -16.527
flat angles C4'-P-C4' energy: -15.861
flat angles P-C4'-P energy: -12.373
tors. eta vs tors. theta energy: -34.011
Dist. restrs. and SS energy: 2.716 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 288
Temperature: 0.900000
Total energy: -560.429598 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.429598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.533292 (E_RNA)
where:
Base-Base interactions energy: -399.950
where: short stacking energy: -161.210
Base-Backbone interact. energy: -0.022
local terms energy: -160.560977
where:
bonds (distance) C4'-P energy: -27.245
bonds (distance) P-C4' energy: -22.531
flat angles C4'-P-C4' energy: -33.658
flat angles P-C4'-P energy: -25.567
tors. eta vs tors. theta energy: -51.559
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: 2
=====================================
Write number: 288
Temperature: 0.950000
Total energy: -556.334465 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.334465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.533556 (E_RNA)
where:
Base-Base interactions energy: -397.396
where: short stacking energy: -150.157
Base-Backbone interact. energy: -0.001
local terms energy: -159.136364
where:
bonds (distance) C4'-P energy: -25.574
bonds (distance) P-C4' energy: -26.989
flat angles C4'-P-C4' energy: -34.987
flat angles P-C4'-P energy: -22.044
tors. eta vs tors. theta energy: -49.543
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: 288
Temperature: 1.000000
Total energy: -542.550146 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.550146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.785237 (E_RNA)
where:
Base-Base interactions energy: -393.965
where: short stacking energy: -152.075
Base-Backbone interact. energy: -0.317
local terms energy: -148.502759
where:
bonds (distance) C4'-P energy: -27.253
bonds (distance) P-C4' energy: -24.687
flat angles C4'-P-C4' energy: -26.962
flat angles P-C4'-P energy: -23.474
tors. eta vs tors. theta energy: -46.127
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: 6
=====================================
Write number: 288
Temperature: 1.050000
Total energy: -527.721135 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.721135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.253852 (E_RNA)
where:
Base-Base interactions energy: -385.796
where: short stacking energy: -155.828
Base-Backbone interact. energy: -0.003
local terms energy: -142.454992
where:
bonds (distance) C4'-P energy: -17.939
bonds (distance) P-C4' energy: -33.304
flat angles C4'-P-C4' energy: -23.257
flat angles P-C4'-P energy: -19.417
tors. eta vs tors. theta energy: -48.538
Dist. restrs. and SS energy: 0.533 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 288
Temperature: 1.100000
Total energy: -529.570746 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.570746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.767001 (E_RNA)
where:
Base-Base interactions energy: -381.691
where: short stacking energy: -150.773
Base-Backbone interact. energy: -0.016
local terms energy: -148.060070
where:
bonds (distance) C4'-P energy: -25.119
bonds (distance) P-C4' energy: -23.779
flat angles C4'-P-C4' energy: -29.817
flat angles P-C4'-P energy: -22.805
tors. eta vs tors. theta energy: -46.540
Dist. restrs. and SS energy: 0.196 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 288
Temperature: 1.150000
Total energy: -504.326201 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.326201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.714545 (E_RNA)
where:
Base-Base interactions energy: -374.198
where: short stacking energy: -147.215
Base-Backbone interact. energy: -0.008
local terms energy: -130.508875
where:
bonds (distance) C4'-P energy: -19.929
bonds (distance) P-C4' energy: -27.530
flat angles C4'-P-C4' energy: -22.757
flat angles P-C4'-P energy: -19.666
tors. eta vs tors. theta energy: -40.626
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: 5
=====================================
Write number: 288
Temperature: 1.200000
Total energy: -512.403598 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.403598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.781384 (E_RNA)
where:
Base-Base interactions energy: -372.472
where: short stacking energy: -144.500
Base-Backbone interact. energy: -0.006
local terms energy: -140.303499
where:
bonds (distance) C4'-P energy: -22.061
bonds (distance) P-C4' energy: -26.435
flat angles C4'-P-C4' energy: -30.550
flat angles P-C4'-P energy: -15.042
tors. eta vs tors. theta energy: -46.216
Dist. restrs. and SS energy: 0.378 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 288
Temperature: 1.250000
Total energy: -481.962910 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -481.962910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -483.819282 (E_RNA)
where:
Base-Base interactions energy: -353.721
where: short stacking energy: -134.789
Base-Backbone interact. energy: 3.418
local terms energy: -133.516816
where:
bonds (distance) C4'-P energy: -21.410
bonds (distance) P-C4' energy: -27.812
flat angles C4'-P-C4' energy: -29.822
flat angles P-C4'-P energy: -16.336
tors. eta vs tors. theta energy: -38.137
Dist. restrs. and SS energy: 1.856 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 288
Temperature: 1.300000
Total energy: -447.010551 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -447.010551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -448.924676 (E_RNA)
where:
Base-Base interactions energy: -328.035
where: short stacking energy: -121.612
Base-Backbone interact. energy: -0.324
local terms energy: -120.565525
where:
bonds (distance) C4'-P energy: -20.374
bonds (distance) P-C4' energy: -22.271
flat angles C4'-P-C4' energy: -25.564
flat angles P-C4'-P energy: -16.964
tors. eta vs tors. theta energy: -35.394
Dist. restrs. and SS energy: 1.914 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 288
Temperature: 1.350000
Total energy: -402.168435 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -402.168435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -411.305559 (E_RNA)
where:
Base-Base interactions energy: -293.611
where: short stacking energy: -108.189
Base-Backbone interact. energy: -0.526
local terms energy: -117.168640
where:
bonds (distance) C4'-P energy: -20.322
bonds (distance) P-C4' energy: -24.059
flat angles C4'-P-C4' energy: -26.099
flat angles P-C4'-P energy: -16.172
tors. eta vs tors. theta energy: -30.517
Dist. restrs. and SS energy: 9.137 (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: 289
Temperature: 0.900000
Total energy: -556.718866 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.718866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.984660 (E_RNA)
where:
Base-Base interactions energy: -402.591
where: short stacking energy: -160.922
Base-Backbone interact. energy: -0.004
local terms energy: -154.883236
where:
bonds (distance) C4'-P energy: -25.048
bonds (distance) P-C4' energy: -26.199
flat angles C4'-P-C4' energy: -30.056
flat angles P-C4'-P energy: -23.930
tors. eta vs tors. theta energy: -49.650
Dist. restrs. and SS energy: 0.266 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.494 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 289
Temperature: 0.950000
Total energy: -560.846936 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.846936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.908516 (E_RNA)
where:
Base-Base interactions energy: -393.059
where: short stacking energy: -155.238
Base-Backbone interact. energy: -0.125
local terms energy: -167.724858
where:
bonds (distance) C4'-P energy: -29.853
bonds (distance) P-C4' energy: -30.752
flat angles C4'-P-C4' energy: -33.347
flat angles P-C4'-P energy: -24.792
tors. eta vs tors. theta energy: -48.980
Dist. restrs. and SS energy: 0.062 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 289
Temperature: 1.000000
Total energy: -546.593255 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.593255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.699509 (E_RNA)
where:
Base-Base interactions energy: -388.089
where: short stacking energy: -155.434
Base-Backbone interact. energy: -0.176
local terms energy: -158.434315
where:
bonds (distance) C4'-P energy: -27.712
bonds (distance) P-C4' energy: -31.471
flat angles C4'-P-C4' energy: -31.052
flat angles P-C4'-P energy: -22.159
tors. eta vs tors. theta energy: -46.040
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: 4, replica: 10
=====================================
Write number: 289
Temperature: 1.050000
Total energy: -536.063298 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.063298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.129694 (E_RNA)
where:
Base-Base interactions energy: -380.489
where: short stacking energy: -149.875
Base-Backbone interact. energy: -0.073
local terms energy: -155.567433
where:
bonds (distance) C4'-P energy: -29.651
bonds (distance) P-C4' energy: -30.302
flat angles C4'-P-C4' energy: -31.399
flat angles P-C4'-P energy: -19.207
tors. eta vs tors. theta energy: -45.008
Dist. restrs. and SS energy: 0.066 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 289
Temperature: 1.100000
Total energy: -523.552694 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.552694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.804560 (E_RNA)
where:
Base-Base interactions energy: -376.966
where: short stacking energy: -144.490
Base-Backbone interact. energy: -0.083
local terms energy: -146.847413
where:
bonds (distance) C4'-P energy: -28.846
bonds (distance) P-C4' energy: -18.358
flat angles C4'-P-C4' energy: -32.018
flat angles P-C4'-P energy: -20.632
tors. eta vs tors. theta energy: -46.994
Dist. restrs. and SS energy: 0.252 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.092 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 289
Temperature: 1.150000
Total energy: -534.320412 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.320412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.393947 (E_RNA)
where:
Base-Base interactions energy: -387.831
where: short stacking energy: -152.881
Base-Backbone interact. energy: -0.003
local terms energy: -146.560298
where:
bonds (distance) C4'-P energy: -24.307
bonds (distance) P-C4' energy: -21.103
flat angles C4'-P-C4' energy: -29.330
flat angles P-C4'-P energy: -23.690
tors. eta vs tors. theta energy: -48.130
Dist. restrs. and SS energy: 0.074 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 289
Temperature: 1.200000
Total energy: -510.747787 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.747787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.510889 (E_RNA)
where:
Base-Base interactions energy: -365.872
where: short stacking energy: -143.820
Base-Backbone interact. energy: -0.002
local terms energy: -145.636618
where:
bonds (distance) C4'-P energy: -24.534
bonds (distance) P-C4' energy: -28.626
flat angles C4'-P-C4' energy: -28.190
flat angles P-C4'-P energy: -19.383
tors. eta vs tors. theta energy: -44.903
Dist. restrs. and SS energy: 0.763 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 289
Temperature: 1.250000
Total energy: -490.637385 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -490.637385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -491.061648 (E_RNA)
where:
Base-Base interactions energy: -355.126
where: short stacking energy: -140.454
Base-Backbone interact. energy: -0.046
local terms energy: -137.597507
where:
bonds (distance) C4'-P energy: -26.914
bonds (distance) P-C4' energy: -24.081
flat angles C4'-P-C4' energy: -28.152
flat angles P-C4'-P energy: -16.424
tors. eta vs tors. theta energy: -42.028
Dist. restrs. and SS energy: 0.424 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.708 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 289
Temperature: 1.300000
Total energy: -442.199750 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -442.199750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -445.297869 (E_RNA)
where:
Base-Base interactions energy: -319.469
where: short stacking energy: -109.026
Base-Backbone interact. energy: -0.623
local terms energy: -125.205833
where:
bonds (distance) C4'-P energy: -20.787
bonds (distance) P-C4' energy: -31.280
flat angles C4'-P-C4' energy: -25.663
flat angles P-C4'-P energy: -16.544
tors. eta vs tors. theta energy: -30.931
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: 10, replica: 7
=====================================
Write number: 289
Temperature: 1.350000
Total energy: -404.538491 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -404.538491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -409.873634 (E_RNA)
where:
Base-Base interactions energy: -282.508
where: short stacking energy: -119.190
Base-Backbone interact. energy: -0.874
local terms energy: -126.492210
where:
bonds (distance) C4'-P energy: -24.665
bonds (distance) P-C4' energy: -26.024
flat angles C4'-P-C4' energy: -23.002
flat angles P-C4'-P energy: -16.598
tors. eta vs tors. theta energy: -36.203
Dist. restrs. and SS energy: 5.335 (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: 9
=====================================
Write number: 290
Temperature: 0.900000
Total energy: -563.394768 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.394768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.510390 (E_RNA)
where:
Base-Base interactions energy: -401.455
where: short stacking energy: -155.693
Base-Backbone interact. energy: 0.047
local terms energy: -162.102481
where:
bonds (distance) C4'-P energy: -27.112
bonds (distance) P-C4' energy: -26.891
flat angles C4'-P-C4' energy: -32.197
flat angles P-C4'-P energy: -24.818
tors. eta vs tors. theta energy: -51.084
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: 2
=====================================
Write number: 290
Temperature: 0.950000
Total energy: -548.721916 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.721916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.224369 (E_RNA)
where:
Base-Base interactions energy: -389.484
where: short stacking energy: -151.238
Base-Backbone interact. energy: -0.001
local terms energy: -159.739497
where:
bonds (distance) C4'-P energy: -29.841
bonds (distance) P-C4' energy: -29.992
flat angles C4'-P-C4' energy: -30.954
flat angles P-C4'-P energy: -23.239
tors. eta vs tors. theta energy: -45.714
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: 290
Temperature: 1.000000
Total energy: -544.194326 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.194326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.422730 (E_RNA)
where:
Base-Base interactions energy: -381.610
where: short stacking energy: -154.459
Base-Backbone interact. energy: -0.608
local terms energy: -162.204833
where:
bonds (distance) C4'-P energy: -29.940
bonds (distance) P-C4' energy: -28.220
flat angles C4'-P-C4' energy: -30.225
flat angles P-C4'-P energy: -24.273
tors. eta vs tors. theta energy: -49.547
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: 10
=====================================
Write number: 290
Temperature: 1.050000
Total energy: -539.041030 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.041030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.211153 (E_RNA)
where:
Base-Base interactions energy: -391.477
where: short stacking energy: -152.231
Base-Backbone interact. energy: -0.175
local terms energy: -147.559426
where:
bonds (distance) C4'-P energy: -21.722
bonds (distance) P-C4' energy: -24.226
flat angles C4'-P-C4' energy: -33.126
flat angles P-C4'-P energy: -21.317
tors. eta vs tors. theta energy: -47.169
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: 5
=====================================
Write number: 290
Temperature: 1.100000
Total energy: -537.232073 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.232073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.655566 (E_RNA)
where:
Base-Base interactions energy: -376.855
where: short stacking energy: -147.804
Base-Backbone interact. energy: -0.001
local terms energy: -160.799300
where:
bonds (distance) C4'-P energy: -26.293
bonds (distance) P-C4' energy: -28.517
flat angles C4'-P-C4' energy: -30.704
flat angles P-C4'-P energy: -25.509
tors. eta vs tors. theta energy: -49.777
Dist. restrs. and SS energy: 0.423 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 290
Temperature: 1.150000
Total energy: -528.992664 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.992664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.420661 (E_RNA)
where:
Base-Base interactions energy: -374.150
where: short stacking energy: -138.657
Base-Backbone interact. energy: -0.100
local terms energy: -155.906634
where:
bonds (distance) C4'-P energy: -29.601
bonds (distance) P-C4' energy: -30.256
flat angles C4'-P-C4' energy: -30.100
flat angles P-C4'-P energy: -22.348
tors. eta vs tors. theta energy: -43.601
Dist. restrs. and SS energy: 0.428 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.737 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 290
Temperature: 1.200000
Total energy: -494.090629 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -494.090629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -494.447602 (E_RNA)
where:
Base-Base interactions energy: -361.788
where: short stacking energy: -136.077
Base-Backbone interact. energy: -0.010
local terms energy: -132.649798
where:
bonds (distance) C4'-P energy: -24.461
bonds (distance) P-C4' energy: -21.891
flat angles C4'-P-C4' energy: -25.166
flat angles P-C4'-P energy: -18.637
tors. eta vs tors. theta energy: -42.495
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: 4
=====================================
Write number: 290
Temperature: 1.250000
Total energy: -474.029977 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -474.029977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -474.777048 (E_RNA)
where:
Base-Base interactions energy: -343.015
where: short stacking energy: -137.715
Base-Backbone interact. energy: -0.013
local terms energy: -131.749438
where:
bonds (distance) C4'-P energy: -20.166
bonds (distance) P-C4' energy: -30.181
flat angles C4'-P-C4' energy: -27.794
flat angles P-C4'-P energy: -16.598
tors. eta vs tors. theta energy: -37.010
Dist. restrs. and SS energy: 0.747 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 290
Temperature: 1.300000
Total energy: -415.043275 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -415.043275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -422.215336 (E_RNA)
where:
Base-Base interactions energy: -302.902
where: short stacking energy: -116.075
Base-Backbone interact. energy: -0.307
local terms energy: -119.882131
where:
bonds (distance) C4'-P energy: -25.751
bonds (distance) P-C4' energy: -22.468
flat angles C4'-P-C4' energy: -27.431
flat angles P-C4'-P energy: -14.390
tors. eta vs tors. theta energy: -29.842
Dist. restrs. and SS energy: 7.172 (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: 3
=====================================
Write number: 290
Temperature: 1.350000
Total energy: -447.385054 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -447.385054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -451.822523 (E_RNA)
where:
Base-Base interactions energy: -323.512
where: short stacking energy: -127.034
Base-Backbone interact. energy: 0.422
local terms energy: -128.732250
where:
bonds (distance) C4'-P energy: -26.274
bonds (distance) P-C4' energy: -20.290
flat angles C4'-P-C4' energy: -29.407
flat angles P-C4'-P energy: -16.661
tors. eta vs tors. theta energy: -36.100
Dist. restrs. and SS energy: 4.437 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 291
Temperature: 0.900000
Total energy: -560.810746 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.810746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.864053 (E_RNA)
where:
Base-Base interactions energy: -398.908
where: short stacking energy: -153.388
Base-Backbone interact. energy: -0.001
local terms energy: -162.030874
where:
bonds (distance) C4'-P energy: -27.805
bonds (distance) P-C4' energy: -30.135
flat angles C4'-P-C4' energy: -30.781
flat angles P-C4'-P energy: -24.006
tors. eta vs tors. theta energy: -49.304
Dist. restrs. and SS energy: 0.053 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.076 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 291
Temperature: 0.950000
Total energy: -558.752265 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.752265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.946767 (E_RNA)
where:
Base-Base interactions energy: -398.143
where: short stacking energy: -160.332
Base-Backbone interact. energy: -0.011
local terms energy: -160.792843
where:
bonds (distance) C4'-P energy: -26.884
bonds (distance) P-C4' energy: -29.861
flat angles C4'-P-C4' energy: -29.874
flat angles P-C4'-P energy: -26.379
tors. eta vs tors. theta energy: -47.795
Dist. restrs. and SS energy: 0.195 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 291
Temperature: 1.000000
Total energy: -541.634936 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.634936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.125916 (E_RNA)
where:
Base-Base interactions energy: -384.750
where: short stacking energy: -150.974
Base-Backbone interact. energy: -0.001
local terms energy: -157.374367
where:
bonds (distance) C4'-P energy: -29.442
bonds (distance) P-C4' energy: -29.011
flat angles C4'-P-C4' energy: -32.288
flat angles P-C4'-P energy: -19.191
tors. eta vs tors. theta energy: -47.443
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: 10
=====================================
Write number: 291
Temperature: 1.050000
Total energy: -539.497017 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.497017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.553656 (E_RNA)
where:
Base-Base interactions energy: -384.866
where: short stacking energy: -149.604
Base-Backbone interact. energy: -0.005
local terms energy: -154.682933
where:
bonds (distance) C4'-P energy: -19.561
bonds (distance) P-C4' energy: -28.639
flat angles C4'-P-C4' energy: -32.404
flat angles P-C4'-P energy: -26.780
tors. eta vs tors. theta energy: -47.299
Dist. restrs. and SS energy: 0.057 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 291
Temperature: 1.100000
Total energy: -536.893892 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.893892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.255311 (E_RNA)
where:
Base-Base interactions energy: -385.229
where: short stacking energy: -155.645
Base-Backbone interact. energy: -0.005
local terms energy: -152.020920
where:
bonds (distance) C4'-P energy: -28.117
bonds (distance) P-C4' energy: -26.900
flat angles C4'-P-C4' energy: -31.665
flat angles P-C4'-P energy: -18.256
tors. eta vs tors. theta energy: -47.083
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: 8
=====================================
Write number: 291
Temperature: 1.150000
Total energy: -506.866361 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.866361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.772063 (E_RNA)
where:
Base-Base interactions energy: -369.402
where: short stacking energy: -140.544
Base-Backbone interact. energy: -0.050
local terms energy: -138.320297
where:
bonds (distance) C4'-P energy: -22.707
bonds (distance) P-C4' energy: -26.121
flat angles C4'-P-C4' energy: -31.116
flat angles P-C4'-P energy: -17.976
tors. eta vs tors. theta energy: -40.400
Dist. restrs. and SS energy: 0.906 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 291
Temperature: 1.200000
Total energy: -516.908456 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.908456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.170451 (E_RNA)
where:
Base-Base interactions energy: -367.759
where: short stacking energy: -146.498
Base-Backbone interact. energy: -0.007
local terms energy: -149.404265
where:
bonds (distance) C4'-P energy: -18.136
bonds (distance) P-C4' energy: -27.732
flat angles C4'-P-C4' energy: -32.851
flat angles P-C4'-P energy: -25.515
tors. eta vs tors. theta energy: -45.170
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: 4
=====================================
Write number: 291
Temperature: 1.250000
Total energy: -484.739084 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -484.739084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -486.808162 (E_RNA)
where:
Base-Base interactions energy: -347.956
where: short stacking energy: -135.392
Base-Backbone interact. energy: -0.058
local terms energy: -138.794821
where:
bonds (distance) C4'-P energy: -27.191
bonds (distance) P-C4' energy: -31.363
flat angles C4'-P-C4' energy: -22.104
flat angles P-C4'-P energy: -19.600
tors. eta vs tors. theta energy: -38.538
Dist. restrs. and SS energy: 2.069 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 291
Temperature: 1.300000
Total energy: -398.725670 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -398.725670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -412.500891 (E_RNA)
where:
Base-Base interactions energy: -297.743
where: short stacking energy: -117.152
Base-Backbone interact. energy: -0.069
local terms energy: -114.688969
where:
bonds (distance) C4'-P energy: -18.846
bonds (distance) P-C4' energy: -16.726
flat angles C4'-P-C4' energy: -26.064
flat angles P-C4'-P energy: -17.011
tors. eta vs tors. theta energy: -36.042
Dist. restrs. and SS energy: 13.775 (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: 3
=====================================
Write number: 291
Temperature: 1.350000
Total energy: -440.776596 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -440.776596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -443.476044 (E_RNA)
where:
Base-Base interactions energy: -326.075
where: short stacking energy: -122.840
Base-Backbone interact. energy: 0.777
local terms energy: -118.177928
where:
bonds (distance) C4'-P energy: -19.176
bonds (distance) P-C4' energy: -18.494
flat angles C4'-P-C4' energy: -22.833
flat angles P-C4'-P energy: -20.249
tors. eta vs tors. theta energy: -37.425
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: 1, replica: 9
=====================================
Write number: 292
Temperature: 0.900000
Total energy: -560.518284 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.518284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.875605 (E_RNA)
where:
Base-Base interactions energy: -399.016
where: short stacking energy: -159.373
Base-Backbone interact. energy: -0.306
local terms energy: -161.553575
where:
bonds (distance) C4'-P energy: -29.569
bonds (distance) P-C4' energy: -28.393
flat angles C4'-P-C4' energy: -33.268
flat angles P-C4'-P energy: -18.882
tors. eta vs tors. theta energy: -51.443
Dist. restrs. and SS energy: 0.357 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 292
Temperature: 0.950000
Total energy: -559.007925 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.007925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.309290 (E_RNA)
where:
Base-Base interactions energy: -387.484
where: short stacking energy: -155.660
Base-Backbone interact. energy: -0.002
local terms energy: -171.823561
where:
bonds (distance) C4'-P energy: -28.412
bonds (distance) P-C4' energy: -29.160
flat angles C4'-P-C4' energy: -35.035
flat angles P-C4'-P energy: -26.671
tors. eta vs tors. theta energy: -52.546
Dist. restrs. and SS energy: 0.301 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 292
Temperature: 1.000000
Total energy: -552.318215 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.318215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.540270 (E_RNA)
where:
Base-Base interactions energy: -392.790
where: short stacking energy: -152.959
Base-Backbone interact. energy: -0.001
local terms energy: -159.748998
where:
bonds (distance) C4'-P energy: -28.662
bonds (distance) P-C4' energy: -31.897
flat angles C4'-P-C4' energy: -31.776
flat angles P-C4'-P energy: -22.581
tors. eta vs tors. theta energy: -44.833
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: 1
=====================================
Write number: 292
Temperature: 1.050000
Total energy: -553.013892 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.013892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.128240 (E_RNA)
where:
Base-Base interactions energy: -397.365
where: short stacking energy: -156.681
Base-Backbone interact. energy: -0.168
local terms energy: -156.509720
where:
bonds (distance) C4'-P energy: -29.301
bonds (distance) P-C4' energy: -21.624
flat angles C4'-P-C4' energy: -31.378
flat angles P-C4'-P energy: -24.103
tors. eta vs tors. theta energy: -50.104
Dist. restrs. and SS energy: 0.114 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.915 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 292
Temperature: 1.100000
Total energy: -529.171601 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.171601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.258520 (E_RNA)
where:
Base-Base interactions energy: -389.720
where: short stacking energy: -150.544
Base-Backbone interact. energy: -0.003
local terms energy: -139.535472
where:
bonds (distance) C4'-P energy: -18.998
bonds (distance) P-C4' energy: -22.896
flat angles C4'-P-C4' energy: -30.633
flat angles P-C4'-P energy: -20.602
tors. eta vs tors. theta energy: -46.405
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: 8
=====================================
Write number: 292
Temperature: 1.150000
Total energy: -510.716499 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.716499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.130316 (E_RNA)
where:
Base-Base interactions energy: -366.449
where: short stacking energy: -139.125
Base-Backbone interact. energy: -0.170
local terms energy: -144.510400
where:
bonds (distance) C4'-P energy: -26.236
bonds (distance) P-C4' energy: -23.954
flat angles C4'-P-C4' energy: -29.453
flat angles P-C4'-P energy: -21.573
tors. eta vs tors. theta energy: -43.294
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: 4
=====================================
Write number: 292
Temperature: 1.200000
Total energy: -483.149469 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -483.149469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -483.546709 (E_RNA)
where:
Base-Base interactions energy: -359.260
where: short stacking energy: -133.373
Base-Backbone interact. energy: 0.401
local terms energy: -124.687972
where:
bonds (distance) C4'-P energy: -24.312
bonds (distance) P-C4' energy: -18.590
flat angles C4'-P-C4' energy: -26.594
flat angles P-C4'-P energy: -18.855
tors. eta vs tors. theta energy: -36.337
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: 6
=====================================
Write number: 292
Temperature: 1.250000
Total energy: -516.643731 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.643731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.040404 (E_RNA)
where:
Base-Base interactions energy: -381.942
where: short stacking energy: -144.036
Base-Backbone interact. energy: -0.679
local terms energy: -134.419718
where:
bonds (distance) C4'-P energy: -21.676
bonds (distance) P-C4' energy: -14.012
flat angles C4'-P-C4' energy: -30.543
flat angles P-C4'-P energy: -25.096
tors. eta vs tors. theta energy: -43.091
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: 3
=====================================
Write number: 292
Temperature: 1.300000
Total energy: -433.223667 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -433.223667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -437.035426 (E_RNA)
where:
Base-Base interactions energy: -321.540
where: short stacking energy: -113.727
Base-Backbone interact. energy: 0.237
local terms energy: -119.261401
where:
bonds (distance) C4'-P energy: -23.075
bonds (distance) P-C4' energy: -20.430
flat angles C4'-P-C4' energy: -25.216
flat angles P-C4'-P energy: -18.886
tors. eta vs tors. theta energy: -31.654
Dist. restrs. and SS energy: 3.812 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.528 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 292
Temperature: 1.350000
Total energy: -400.023012 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -400.023012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -408.203235 (E_RNA)
where:
Base-Base interactions energy: -291.910
where: short stacking energy: -114.274
Base-Backbone interact. energy: 1.057
local terms energy: -117.350189
where:
bonds (distance) C4'-P energy: -23.469
bonds (distance) P-C4' energy: -16.621
flat angles C4'-P-C4' energy: -28.439
flat angles P-C4'-P energy: -14.338
tors. eta vs tors. theta energy: -34.482
Dist. restrs. and SS energy: 8.180 (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: 9
=====================================
Write number: 293
Temperature: 0.900000
Total energy: -564.519130 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -564.519130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -564.771759 (E_RNA)
where:
Base-Base interactions energy: -397.477
where: short stacking energy: -156.780
Base-Backbone interact. energy: -0.519
local terms energy: -168.338193
where:
bonds (distance) C4'-P energy: -31.319
bonds (distance) P-C4' energy: -27.279
flat angles C4'-P-C4' energy: -32.785
flat angles P-C4'-P energy: -25.698
tors. eta vs tors. theta energy: -51.256
Dist. restrs. and SS energy: 0.253 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.563 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 293
Temperature: 0.950000
Total energy: -560.377644 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.377644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.664746 (E_RNA)
where:
Base-Base interactions energy: -403.840
where: short stacking energy: -165.419
Base-Backbone interact. energy: -0.004
local terms energy: -156.821082
where:
bonds (distance) C4'-P energy: -29.600
bonds (distance) P-C4' energy: -25.253
flat angles C4'-P-C4' energy: -29.866
flat angles P-C4'-P energy: -20.662
tors. eta vs tors. theta energy: -51.441
Dist. restrs. and SS energy: 0.287 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 293
Temperature: 1.000000
Total energy: -548.311091 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.311091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.688082 (E_RNA)
where:
Base-Base interactions energy: -388.147
where: short stacking energy: -146.952
Base-Backbone interact. energy: -0.603
local terms energy: -159.937910
where:
bonds (distance) C4'-P energy: -27.229
bonds (distance) P-C4' energy: -28.375
flat angles C4'-P-C4' energy: -31.322
flat angles P-C4'-P energy: -27.659
tors. eta vs tors. theta energy: -45.354
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: 4, replica: 5
=====================================
Write number: 293
Temperature: 1.050000
Total energy: -543.336736 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.336736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.913824 (E_RNA)
where:
Base-Base interactions energy: -382.255
where: short stacking energy: -154.876
Base-Backbone interact. energy: -0.242
local terms energy: -161.416811
where:
bonds (distance) C4'-P energy: -27.123
bonds (distance) P-C4' energy: -31.351
flat angles C4'-P-C4' energy: -32.719
flat angles P-C4'-P energy: -22.496
tors. eta vs tors. theta energy: -47.728
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: 1
=====================================
Write number: 293
Temperature: 1.100000
Total energy: -539.296451 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.296451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.476821 (E_RNA)
where:
Base-Base interactions energy: -391.334
where: short stacking energy: -159.116
Base-Backbone interact. energy: -0.002
local terms energy: -148.141471
where:
bonds (distance) C4'-P energy: -25.083
bonds (distance) P-C4' energy: -26.882
flat angles C4'-P-C4' energy: -24.994
flat angles P-C4'-P energy: -23.008
tors. eta vs tors. theta energy: -48.175
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: 8
=====================================
Write number: 293
Temperature: 1.150000
Total energy: -518.825176 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.825176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.130577 (E_RNA)
where:
Base-Base interactions energy: -377.618
where: short stacking energy: -147.176
Base-Backbone interact. energy: -0.103
local terms energy: -141.409533
where:
bonds (distance) C4'-P energy: -26.127
bonds (distance) P-C4' energy: -19.878
flat angles C4'-P-C4' energy: -29.767
flat angles P-C4'-P energy: -22.889
tors. eta vs tors. theta energy: -42.748
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: 4
=====================================
Write number: 293
Temperature: 1.200000
Total energy: -485.976206 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -485.976206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -487.180108 (E_RNA)
where:
Base-Base interactions energy: -341.349
where: short stacking energy: -132.737
Base-Backbone interact. energy: -0.021
local terms energy: -146.115016
where:
bonds (distance) C4'-P energy: -28.702
bonds (distance) P-C4' energy: -29.105
flat angles C4'-P-C4' energy: -26.121
flat angles P-C4'-P energy: -23.215
tors. eta vs tors. theta energy: -38.972
Dist. restrs. and SS energy: 1.204 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.305 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 293
Temperature: 1.250000
Total energy: -507.462545 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.462545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.984618 (E_RNA)
where:
Base-Base interactions energy: -369.899
where: short stacking energy: -139.828
Base-Backbone interact. energy: -0.003
local terms energy: -138.082722
where:
bonds (distance) C4'-P energy: -21.249
bonds (distance) P-C4' energy: -25.922
flat angles C4'-P-C4' energy: -29.173
flat angles P-C4'-P energy: -16.437
tors. eta vs tors. theta energy: -45.303
Dist. restrs. and SS energy: 0.522 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 293
Temperature: 1.300000
Total energy: -458.639921 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -458.639921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -460.505424 (E_RNA)
where:
Base-Base interactions energy: -337.668
where: short stacking energy: -130.564
Base-Backbone interact. energy: 4.658
local terms energy: -127.494619
where:
bonds (distance) C4'-P energy: -16.530
bonds (distance) P-C4' energy: -27.418
flat angles C4'-P-C4' energy: -25.214
flat angles P-C4'-P energy: -22.713
tors. eta vs tors. theta energy: -35.620
Dist. restrs. and SS energy: 1.866 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 293
Temperature: 1.350000
Total energy: -408.357149 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -408.357149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -419.419045 (E_RNA)
where:
Base-Base interactions energy: -290.566
where: short stacking energy: -108.894
Base-Backbone interact. energy: -0.414
local terms energy: -128.439093
where:
bonds (distance) C4'-P energy: -15.715
bonds (distance) P-C4' energy: -27.996
flat angles C4'-P-C4' energy: -31.492
flat angles P-C4'-P energy: -21.478
tors. eta vs tors. theta energy: -31.757
Dist. restrs. and SS energy: 11.062 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 294
Temperature: 0.900000
Total energy: -567.484464 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -567.484464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -567.803496 (E_RNA)
where:
Base-Base interactions energy: -404.312
where: short stacking energy: -161.127
Base-Backbone interact. energy: -0.055
local terms energy: -165.307631
where:
bonds (distance) C4'-P energy: -25.493
bonds (distance) P-C4' energy: -32.688
flat angles C4'-P-C4' energy: -32.784
flat angles P-C4'-P energy: -23.812
tors. eta vs tors. theta energy: -50.530
Dist. restrs. and SS energy: 0.319 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.871 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 294
Temperature: 0.950000
Total energy: -561.917621 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.917621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.063688 (E_RNA)
where:
Base-Base interactions energy: -396.218
where: short stacking energy: -159.336
Base-Backbone interact. energy: -0.014
local terms energy: -165.831968
where:
bonds (distance) C4'-P energy: -27.755
bonds (distance) P-C4' energy: -31.975
flat angles C4'-P-C4' energy: -35.521
flat angles P-C4'-P energy: -21.525
tors. eta vs tors. theta energy: -49.056
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: 3, replica: 5
=====================================
Write number: 294
Temperature: 1.000000
Total energy: -551.295075 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.295075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.576686 (E_RNA)
where:
Base-Base interactions energy: -389.107
where: short stacking energy: -153.952
Base-Backbone interact. energy: -0.449
local terms energy: -162.020564
where:
bonds (distance) C4'-P energy: -25.108
bonds (distance) P-C4' energy: -29.194
flat angles C4'-P-C4' energy: -31.952
flat angles P-C4'-P energy: -25.101
tors. eta vs tors. theta energy: -50.666
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: 2
=====================================
Write number: 294
Temperature: 1.050000
Total energy: -536.797052 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.797052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.896989 (E_RNA)
where:
Base-Base interactions energy: -383.652
where: short stacking energy: -146.864
Base-Backbone interact. energy: -0.003
local terms energy: -153.242392
where:
bonds (distance) C4'-P energy: -30.995
bonds (distance) P-C4' energy: -28.336
flat angles C4'-P-C4' energy: -29.223
flat angles P-C4'-P energy: -20.272
tors. eta vs tors. theta energy: -44.416
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: 5, replica: 1
=====================================
Write number: 294
Temperature: 1.100000
Total energy: -533.373493 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.373493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.699839 (E_RNA)
where:
Base-Base interactions energy: -380.468
where: short stacking energy: -153.633
Base-Backbone interact. energy: -0.009
local terms energy: -153.222560
where:
bonds (distance) C4'-P energy: -27.525
bonds (distance) P-C4' energy: -29.090
flat angles C4'-P-C4' energy: -28.923
flat angles P-C4'-P energy: -20.465
tors. eta vs tors. theta energy: -47.219
Dist. restrs. and SS energy: 0.326 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 294
Temperature: 1.150000
Total energy: -522.459840 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.459840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.569837 (E_RNA)
where:
Base-Base interactions energy: -373.509
where: short stacking energy: -142.776
Base-Backbone interact. energy: -0.002
local terms energy: -149.058591
where:
bonds (distance) C4'-P energy: -23.084
bonds (distance) P-C4' energy: -28.174
flat angles C4'-P-C4' energy: -30.795
flat angles P-C4'-P energy: -22.642
tors. eta vs tors. theta energy: -44.363
Dist. restrs. and SS energy: 0.110 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 294
Temperature: 1.200000
Total energy: -520.798081 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.798081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.134116 (E_RNA)
where:
Base-Base interactions energy: -370.335
where: short stacking energy: -139.840
Base-Backbone interact. energy: -0.001
local terms energy: -150.797585
where:
bonds (distance) C4'-P energy: -24.572
bonds (distance) P-C4' energy: -20.489
flat angles C4'-P-C4' energy: -32.938
flat angles P-C4'-P energy: -24.792
tors. eta vs tors. theta energy: -48.007
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: 294
Temperature: 1.250000
Total energy: -487.543167 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -487.543167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -488.393179 (E_RNA)
where:
Base-Base interactions energy: -343.592
where: short stacking energy: -127.598
Base-Backbone interact. energy: -0.283
local terms energy: -144.518318
where:
bonds (distance) C4'-P energy: -24.873
bonds (distance) P-C4' energy: -30.644
flat angles C4'-P-C4' energy: -29.716
flat angles P-C4'-P energy: -20.173
tors. eta vs tors. theta energy: -39.113
Dist. restrs. and SS energy: 0.850 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 294
Temperature: 1.300000
Total energy: -466.589773 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -466.589773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -467.759878 (E_RNA)
where:
Base-Base interactions energy: -332.760
where: short stacking energy: -116.988
Base-Backbone interact. energy: -0.214
local terms energy: -134.785727
where:
bonds (distance) C4'-P energy: -25.771
bonds (distance) P-C4' energy: -25.741
flat angles C4'-P-C4' energy: -25.949
flat angles P-C4'-P energy: -20.036
tors. eta vs tors. theta energy: -37.288
Dist. restrs. and SS energy: 1.170 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 294
Temperature: 1.350000
Total energy: -399.090680 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -399.090680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -404.548175 (E_RNA)
where:
Base-Base interactions energy: -287.006
where: short stacking energy: -106.377
Base-Backbone interact. energy: -0.870
local terms energy: -116.671268
where:
bonds (distance) C4'-P energy: -22.007
bonds (distance) P-C4' energy: -24.768
flat angles C4'-P-C4' energy: -23.345
flat angles P-C4'-P energy: -10.515
tors. eta vs tors. theta energy: -36.036
Dist. restrs. and SS energy: 5.457 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 295
Temperature: 0.900000
Total energy: -570.810880 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -570.810880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -570.871318 (E_RNA)
where:
Base-Base interactions energy: -407.163
where: short stacking energy: -162.973
Base-Backbone interact. energy: -0.031
local terms energy: -164.025092
where:
bonds (distance) C4'-P energy: -28.346
bonds (distance) P-C4' energy: -29.639
flat angles C4'-P-C4' energy: -30.316
flat angles P-C4'-P energy: -23.610
tors. eta vs tors. theta energy: -52.113
Dist. restrs. and SS energy: 0.060 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.348 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 295
Temperature: 0.950000
Total energy: -563.913408 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.913408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -564.041421 (E_RNA)
where:
Base-Base interactions energy: -397.267
where: short stacking energy: -148.640
Base-Backbone interact. energy: -0.002
local terms energy: -166.772271
where:
bonds (distance) C4'-P energy: -25.064
bonds (distance) P-C4' energy: -31.923
flat angles C4'-P-C4' energy: -34.029
flat angles P-C4'-P energy: -27.811
tors. eta vs tors. theta energy: -47.945
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: 10
=====================================
Write number: 295
Temperature: 1.000000
Total energy: -550.615957 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.615957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.012900 (E_RNA)
where:
Base-Base interactions energy: -399.659
where: short stacking energy: -161.006
Base-Backbone interact. energy: -0.002
local terms energy: -151.351839
where:
bonds (distance) C4'-P energy: -27.427
bonds (distance) P-C4' energy: -24.200
flat angles C4'-P-C4' energy: -30.627
flat angles P-C4'-P energy: -21.556
tors. eta vs tors. theta energy: -47.541
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: 1
=====================================
Write number: 295
Temperature: 1.050000
Total energy: -542.842597 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.842597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.072509 (E_RNA)
where:
Base-Base interactions energy: -394.077
where: short stacking energy: -159.425
Base-Backbone interact. energy: -0.250
local terms energy: -148.745884
where:
bonds (distance) C4'-P energy: -18.746
bonds (distance) P-C4' energy: -27.927
flat angles C4'-P-C4' energy: -30.493
flat angles P-C4'-P energy: -24.167
tors. eta vs tors. theta energy: -47.414
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: 2
=====================================
Write number: 295
Temperature: 1.100000
Total energy: -531.403028 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.403028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.779162 (E_RNA)
where:
Base-Base interactions energy: -383.871
where: short stacking energy: -153.994
Base-Backbone interact. energy: -0.162
local terms energy: -147.746345
where:
bonds (distance) C4'-P energy: -26.539
bonds (distance) P-C4' energy: -25.538
flat angles C4'-P-C4' energy: -28.869
flat angles P-C4'-P energy: -20.996
tors. eta vs tors. theta energy: -45.804
Dist. restrs. and SS energy: 0.376 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 295
Temperature: 1.150000
Total energy: -520.504120 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.504120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.787977 (E_RNA)
where:
Base-Base interactions energy: -374.980
where: short stacking energy: -146.705
Base-Backbone interact. energy: -0.011
local terms energy: -145.797071
where:
bonds (distance) C4'-P energy: -17.029
bonds (distance) P-C4' energy: -30.711
flat angles C4'-P-C4' energy: -25.483
flat angles P-C4'-P energy: -26.087
tors. eta vs tors. theta energy: -46.486
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: 6
=====================================
Write number: 295
Temperature: 1.200000
Total energy: -512.716044 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.716044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.936093 (E_RNA)
where:
Base-Base interactions energy: -370.686
where: short stacking energy: -150.962
Base-Backbone interact. energy: -0.001
local terms energy: -143.393847
where:
bonds (distance) C4'-P energy: -23.635
bonds (distance) P-C4' energy: -21.384
flat angles C4'-P-C4' energy: -29.295
flat angles P-C4'-P energy: -21.181
tors. eta vs tors. theta energy: -47.899
Dist. restrs. and SS energy: 0.220 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.145 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 295
Temperature: 1.250000
Total energy: -465.409798 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -465.409798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -466.465574 (E_RNA)
where:
Base-Base interactions energy: -345.340
where: short stacking energy: -130.627
Base-Backbone interact. energy: -1.078
local terms energy: -120.047159
where:
bonds (distance) C4'-P energy: -22.880
bonds (distance) P-C4' energy: -17.297
flat angles C4'-P-C4' energy: -24.489
flat angles P-C4'-P energy: -17.842
tors. eta vs tors. theta energy: -37.539
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: 9, replica: 4
=====================================
Write number: 295
Temperature: 1.300000
Total energy: -471.476333 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -471.476333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -472.373243 (E_RNA)
where:
Base-Base interactions energy: -351.410
where: short stacking energy: -131.258
Base-Backbone interact. energy: -0.139
local terms energy: -120.824610
where:
bonds (distance) C4'-P energy: -19.075
bonds (distance) P-C4' energy: -26.023
flat angles C4'-P-C4' energy: -26.688
flat angles P-C4'-P energy: -9.900
tors. eta vs tors. theta energy: -39.138
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: 7
=====================================
Write number: 295
Temperature: 1.350000
Total energy: -400.799830 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -400.799830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -409.357592 (E_RNA)
where:
Base-Base interactions energy: -289.370
where: short stacking energy: -103.885
Base-Backbone interact. energy: -0.573
local terms energy: -119.414771
where:
bonds (distance) C4'-P energy: -20.936
bonds (distance) P-C4' energy: -29.461
flat angles C4'-P-C4' energy: -25.426
flat angles P-C4'-P energy: -12.418
tors. eta vs tors. theta energy: -31.174
Dist. restrs. and SS energy: 8.558 (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: 5
=====================================
Write number: 296
Temperature: 0.900000
Total energy: -557.526213 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.526213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.635404 (E_RNA)
where:
Base-Base interactions energy: -394.834
where: short stacking energy: -156.044
Base-Backbone interact. energy: -0.031
local terms energy: -162.769791
where:
bonds (distance) C4'-P energy: -25.101
bonds (distance) P-C4' energy: -28.846
flat angles C4'-P-C4' energy: -34.469
flat angles P-C4'-P energy: -28.501
tors. eta vs tors. theta energy: -45.852
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: 9
=====================================
Write number: 296
Temperature: 0.950000
Total energy: -560.557260 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.557260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.799629 (E_RNA)
where:
Base-Base interactions energy: -394.196
where: short stacking energy: -151.185
Base-Backbone interact. energy: -0.004
local terms energy: -166.599378
where:
bonds (distance) C4'-P energy: -30.639
bonds (distance) P-C4' energy: -33.012
flat angles C4'-P-C4' energy: -31.295
flat angles P-C4'-P energy: -24.090
tors. eta vs tors. theta energy: -47.563
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: 1
=====================================
Write number: 296
Temperature: 1.000000
Total energy: -543.422502 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.422502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.514071 (E_RNA)
where:
Base-Base interactions energy: -396.838
where: short stacking energy: -154.690
Base-Backbone interact. energy: -0.019
local terms energy: -146.657856
where:
bonds (distance) C4'-P energy: -26.070
bonds (distance) P-C4' energy: -20.647
flat angles C4'-P-C4' energy: -31.187
flat angles P-C4'-P energy: -22.130
tors. eta vs tors. theta energy: -46.623
Dist. restrs. and SS energy: 0.092 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 296
Temperature: 1.050000
Total energy: -535.905162 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.905162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.491552 (E_RNA)
where:
Base-Base interactions energy: -379.076
where: short stacking energy: -149.881
Base-Backbone interact. energy: -0.001
local terms energy: -157.414837
where:
bonds (distance) C4'-P energy: -27.298
bonds (distance) P-C4' energy: -26.950
flat angles C4'-P-C4' energy: -33.966
flat angles P-C4'-P energy: -22.908
tors. eta vs tors. theta energy: -46.293
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: 5, replica: 2
=====================================
Write number: 296
Temperature: 1.100000
Total energy: -528.733666 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.733666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.168100 (E_RNA)
where:
Base-Base interactions energy: -368.088
where: short stacking energy: -141.994
Base-Backbone interact. energy: -0.186
local terms energy: -160.894295
where:
bonds (distance) C4'-P energy: -30.223
bonds (distance) P-C4' energy: -29.509
flat angles C4'-P-C4' energy: -32.700
flat angles P-C4'-P energy: -23.503
tors. eta vs tors. theta energy: -44.959
Dist. restrs. and SS energy: 0.434 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 296
Temperature: 1.150000
Total energy: -534.811068 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.811068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.528925 (E_RNA)
where:
Base-Base interactions energy: -371.852
where: short stacking energy: -147.328
Base-Backbone interact. energy: -0.753
local terms energy: -162.923751
where:
bonds (distance) C4'-P energy: -30.152
bonds (distance) P-C4' energy: -27.779
flat angles C4'-P-C4' energy: -31.240
flat angles P-C4'-P energy: -23.751
tors. eta vs tors. theta energy: -50.001
Dist. restrs. and SS energy: 0.718 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 296
Temperature: 1.200000
Total energy: -522.651725 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.651725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.037390 (E_RNA)
where:
Base-Base interactions energy: -375.270
where: short stacking energy: -148.581
Base-Backbone interact. energy: -0.003
local terms energy: -147.763439
where:
bonds (distance) C4'-P energy: -23.709
bonds (distance) P-C4' energy: -28.478
flat angles C4'-P-C4' energy: -30.063
flat angles P-C4'-P energy: -19.141
tors. eta vs tors. theta energy: -46.372
Dist. restrs. and SS energy: 0.386 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 296
Temperature: 1.250000
Total energy: -465.205122 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -465.205122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -466.953426 (E_RNA)
where:
Base-Base interactions energy: -343.089
where: short stacking energy: -124.225
Base-Backbone interact. energy: -0.552
local terms energy: -123.312233
where:
bonds (distance) C4'-P energy: -27.911
bonds (distance) P-C4' energy: -12.122
flat angles C4'-P-C4' energy: -27.857
flat angles P-C4'-P energy: -22.251
tors. eta vs tors. theta energy: -33.171
Dist. restrs. and SS energy: 1.748 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 296
Temperature: 1.300000
Total energy: -501.752933 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.752933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.945828 (E_RNA)
where:
Base-Base interactions energy: -367.230
where: short stacking energy: -143.176
Base-Backbone interact. energy: 0.093
local terms energy: -142.353156
where:
bonds (distance) C4'-P energy: -24.159
bonds (distance) P-C4' energy: -28.158
flat angles C4'-P-C4' energy: -27.312
flat angles P-C4'-P energy: -16.688
tors. eta vs tors. theta energy: -46.037
Dist. restrs. and SS energy: 0.193 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 7.544 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 296
Temperature: 1.350000
Total energy: -372.358970 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -372.358970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -377.324121 (E_RNA)
where:
Base-Base interactions energy: -255.077
where: short stacking energy: -95.283
Base-Backbone interact. energy: -0.277
local terms energy: -121.969833
where:
bonds (distance) C4'-P energy: -27.515
bonds (distance) P-C4' energy: -22.950
flat angles C4'-P-C4' energy: -18.736
flat angles P-C4'-P energy: -24.746
tors. eta vs tors. theta energy: -28.023
Dist. restrs. and SS energy: 4.965 (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: 5
=====================================
Write number: 297
Temperature: 0.900000
Total energy: -559.816579 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.816579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.907823 (E_RNA)
where:
Base-Base interactions energy: -394.077
where: short stacking energy: -154.655
Base-Backbone interact. energy: -0.001
local terms energy: -165.830081
where:
bonds (distance) C4'-P energy: -28.701
bonds (distance) P-C4' energy: -27.537
flat angles C4'-P-C4' energy: -31.609
flat angles P-C4'-P energy: -28.773
tors. eta vs tors. theta energy: -49.210
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: 297
Temperature: 0.950000
Total energy: -552.620195 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.620195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.710126 (E_RNA)
where:
Base-Base interactions energy: -385.423
where: short stacking energy: -150.086
Base-Backbone interact. energy: -0.014
local terms energy: -167.273511
where:
bonds (distance) C4'-P energy: -29.438
bonds (distance) P-C4' energy: -29.572
flat angles C4'-P-C4' energy: -31.996
flat angles P-C4'-P energy: -27.537
tors. eta vs tors. theta energy: -48.731
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: 1
=====================================
Write number: 297
Temperature: 1.000000
Total energy: -550.264355 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.264355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.507555 (E_RNA)
where:
Base-Base interactions energy: -394.246
where: short stacking energy: -156.749
Base-Backbone interact. energy: -0.002
local terms energy: -156.259243
where:
bonds (distance) C4'-P energy: -22.226
bonds (distance) P-C4' energy: -24.806
flat angles C4'-P-C4' energy: -32.424
flat angles P-C4'-P energy: -28.160
tors. eta vs tors. theta energy: -48.644
Dist. restrs. and SS energy: 0.243 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 297
Temperature: 1.050000
Total energy: -521.703760 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.703760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.790330 (E_RNA)
where:
Base-Base interactions energy: -382.740
where: short stacking energy: -143.326
Base-Backbone interact. energy: -0.043
local terms energy: -139.007610
where:
bonds (distance) C4'-P energy: -24.373
bonds (distance) P-C4' energy: -21.055
flat angles C4'-P-C4' energy: -29.128
flat angles P-C4'-P energy: -20.930
tors. eta vs tors. theta energy: -43.521
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: 2
=====================================
Write number: 297
Temperature: 1.100000
Total energy: -526.444233 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.444233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.772699 (E_RNA)
where:
Base-Base interactions energy: -382.070
where: short stacking energy: -150.720
Base-Backbone interact. energy: -0.171
local terms energy: -144.531520
where:
bonds (distance) C4'-P energy: -19.966
bonds (distance) P-C4' energy: -29.525
flat angles C4'-P-C4' energy: -29.583
flat angles P-C4'-P energy: -19.843
tors. eta vs tors. theta energy: -45.614
Dist. restrs. and SS energy: 0.328 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 297
Temperature: 1.150000
Total energy: -530.641292 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.641292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.715737 (E_RNA)
where:
Base-Base interactions energy: -380.846
where: short stacking energy: -147.543
Base-Backbone interact. energy: -0.000
local terms energy: -149.869774
where:
bonds (distance) C4'-P energy: -25.429
bonds (distance) P-C4' energy: -23.721
flat angles C4'-P-C4' energy: -31.048
flat angles P-C4'-P energy: -25.179
tors. eta vs tors. theta energy: -44.492
Dist. restrs. and SS energy: 0.074 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 297
Temperature: 1.200000
Total energy: -522.472267 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.472267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.903294 (E_RNA)
where:
Base-Base interactions energy: -378.493
where: short stacking energy: -151.167
Base-Backbone interact. energy: -0.071
local terms energy: -144.339113
where:
bonds (distance) C4'-P energy: -13.241
bonds (distance) P-C4' energy: -32.149
flat angles C4'-P-C4' energy: -29.436
flat angles P-C4'-P energy: -23.146
tors. eta vs tors. theta energy: -46.368
Dist. restrs. and SS energy: 0.431 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 297
Temperature: 1.250000
Total energy: -507.622490 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.622490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.249616 (E_RNA)
where:
Base-Base interactions energy: -367.069
where: short stacking energy: -150.197
Base-Backbone interact. energy: -0.001
local terms energy: -141.180066
where:
bonds (distance) C4'-P energy: -16.513
bonds (distance) P-C4' energy: -27.663
flat angles C4'-P-C4' energy: -29.377
flat angles P-C4'-P energy: -21.874
tors. eta vs tors. theta energy: -45.753
Dist. restrs. and SS energy: 0.627 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 297
Temperature: 1.300000
Total energy: -474.907057 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -474.907057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -479.769627 (E_RNA)
where:
Base-Base interactions energy: -348.057
where: short stacking energy: -134.719
Base-Backbone interact. energy: 1.784
local terms energy: -133.751051
where:
bonds (distance) C4'-P energy: -16.241
bonds (distance) P-C4' energy: -31.669
flat angles C4'-P-C4' energy: -27.494
flat angles P-C4'-P energy: -21.790
tors. eta vs tors. theta energy: -36.558
Dist. restrs. and SS energy: 4.863 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.255 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 297
Temperature: 1.350000
Total energy: -381.286109 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -381.286109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -385.702969 (E_RNA)
where:
Base-Base interactions energy: -286.386
where: short stacking energy: -106.094
Base-Backbone interact. energy: -0.078
local terms energy: -99.238931
where:
bonds (distance) C4'-P energy: -17.602
bonds (distance) P-C4' energy: -22.918
flat angles C4'-P-C4' energy: -17.191
flat angles P-C4'-P energy: -14.948
tors. eta vs tors. theta energy: -26.581
Dist. restrs. and SS energy: 4.417 (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: 5
=====================================
Write number: 298
Temperature: 0.900000
Total energy: -555.949507 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.949507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.169247 (E_RNA)
where:
Base-Base interactions energy: -400.875
where: short stacking energy: -159.168
Base-Backbone interact. energy: -0.013
local terms energy: -155.424854
where:
bonds (distance) C4'-P energy: -28.463
bonds (distance) P-C4' energy: -24.003
flat angles C4'-P-C4' energy: -33.323
flat angles P-C4'-P energy: -24.110
tors. eta vs tors. theta energy: -45.525
Dist. restrs. and SS energy: 0.220 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.143 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 298
Temperature: 0.950000
Total energy: -561.770792 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.770792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.983225 (E_RNA)
where:
Base-Base interactions energy: -394.823
where: short stacking energy: -153.738
Base-Backbone interact. energy: -0.002
local terms energy: -167.195985
where:
bonds (distance) C4'-P energy: -32.345
bonds (distance) P-C4' energy: -32.334
flat angles C4'-P-C4' energy: -30.841
flat angles P-C4'-P energy: -22.896
tors. eta vs tors. theta energy: -48.781
Dist. restrs. and SS energy: 0.212 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.037 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 298
Temperature: 1.000000
Total energy: -555.137077 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.137077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.268303 (E_RNA)
where:
Base-Base interactions energy: -394.200
where: short stacking energy: -154.497
Base-Backbone interact. energy: -0.048
local terms energy: -161.019923
where:
bonds (distance) C4'-P energy: -26.870
bonds (distance) P-C4' energy: -25.185
flat angles C4'-P-C4' energy: -34.450
flat angles P-C4'-P energy: -27.203
tors. eta vs tors. theta energy: -47.313
Dist. restrs. and SS energy: 0.131 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 298
Temperature: 1.050000
Total energy: -538.214151 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.214151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.498148 (E_RNA)
where:
Base-Base interactions energy: -394.570
where: short stacking energy: -158.118
Base-Backbone interact. energy: -0.004
local terms energy: -143.923985
where:
bonds (distance) C4'-P energy: -18.495
bonds (distance) P-C4' energy: -25.710
flat angles C4'-P-C4' energy: -27.450
flat angles P-C4'-P energy: -21.793
tors. eta vs tors. theta energy: -50.475
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: 2
=====================================
Write number: 298
Temperature: 1.100000
Total energy: -527.616539 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.616539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.816058 (E_RNA)
where:
Base-Base interactions energy: -381.871
where: short stacking energy: -152.096
Base-Backbone interact. energy: -0.003
local terms energy: -145.942682
where:
bonds (distance) C4'-P energy: -26.976
bonds (distance) P-C4' energy: -19.337
flat angles C4'-P-C4' energy: -32.951
flat angles P-C4'-P energy: -22.272
tors. eta vs tors. theta energy: -44.407
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: 298
Temperature: 1.150000
Total energy: -533.080070 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.080070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.247231 (E_RNA)
where:
Base-Base interactions energy: -383.723
where: short stacking energy: -149.279
Base-Backbone interact. energy: -0.279
local terms energy: -150.684618
where:
bonds (distance) C4'-P energy: -26.136
bonds (distance) P-C4' energy: -25.975
flat angles C4'-P-C4' energy: -31.128
flat angles P-C4'-P energy: -22.731
tors. eta vs tors. theta energy: -44.715
Dist. restrs. and SS energy: 0.167 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.439 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 298
Temperature: 1.200000
Total energy: -503.080848 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.080848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.431802 (E_RNA)
where:
Base-Base interactions energy: -361.728
where: short stacking energy: -137.147
Base-Backbone interact. energy: -0.007
local terms energy: -141.696264
where:
bonds (distance) C4'-P energy: -29.036
bonds (distance) P-C4' energy: -20.756
flat angles C4'-P-C4' energy: -28.558
flat angles P-C4'-P energy: -21.433
tors. eta vs tors. theta energy: -41.913
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: 8
=====================================
Write number: 298
Temperature: 1.250000
Total energy: -508.071489 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.071489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.162917 (E_RNA)
where:
Base-Base interactions energy: -360.339
where: short stacking energy: -141.531
Base-Backbone interact. energy: 1.073
local terms energy: -149.896913
where:
bonds (distance) C4'-P energy: -24.947
bonds (distance) P-C4' energy: -22.996
flat angles C4'-P-C4' energy: -33.087
flat angles P-C4'-P energy: -20.577
tors. eta vs tors. theta energy: -48.290
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: 9, replica: 3
=====================================
Write number: 298
Temperature: 1.300000
Total energy: -458.569126 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -458.569126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -459.189800 (E_RNA)
where:
Base-Base interactions energy: -325.819
where: short stacking energy: -116.350
Base-Backbone interact. energy: -0.266
local terms energy: -133.105603
where:
bonds (distance) C4'-P energy: -24.938
bonds (distance) P-C4' energy: -24.914
flat angles C4'-P-C4' energy: -28.815
flat angles P-C4'-P energy: -20.289
tors. eta vs tors. theta energy: -34.150
Dist. restrs. and SS energy: 0.621 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 298
Temperature: 1.350000
Total energy: -401.837544 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -401.837544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -407.641321 (E_RNA)
where:
Base-Base interactions energy: -282.240
where: short stacking energy: -107.807
Base-Backbone interact. energy: -0.709
local terms energy: -124.692891
where:
bonds (distance) C4'-P energy: -17.735
bonds (distance) P-C4' energy: -30.181
flat angles C4'-P-C4' energy: -23.969
flat angles P-C4'-P energy: -18.392
tors. eta vs tors. theta energy: -34.416
Dist. restrs. and SS energy: 5.804 (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: 5
=====================================
Write number: 299
Temperature: 0.900000
Total energy: -564.367496 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -564.367496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -564.659874 (E_RNA)
where:
Base-Base interactions energy: -398.741
where: short stacking energy: -161.351
Base-Backbone interact. energy: -0.282
local terms energy: -165.637538
where:
bonds (distance) C4'-P energy: -29.004
bonds (distance) P-C4' energy: -30.268
flat angles C4'-P-C4' energy: -33.255
flat angles P-C4'-P energy: -24.945
tors. eta vs tors. theta energy: -48.166
Dist. restrs. and SS energy: 0.292 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 299
Temperature: 0.950000
Total energy: -551.532862 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.532862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.749786 (E_RNA)
where:
Base-Base interactions energy: -390.682
where: short stacking energy: -152.120
Base-Backbone interact. energy: -0.163
local terms energy: -160.905322
where:
bonds (distance) C4'-P energy: -26.783
bonds (distance) P-C4' energy: -30.642
flat angles C4'-P-C4' energy: -32.011
flat angles P-C4'-P energy: -25.623
tors. eta vs tors. theta energy: -45.846
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: 9
=====================================
Write number: 299
Temperature: 1.000000
Total energy: -536.512173 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.512173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.651499 (E_RNA)
where:
Base-Base interactions energy: -389.853
where: short stacking energy: -152.293
Base-Backbone interact. energy: -0.017
local terms energy: -147.432785
where:
bonds (distance) C4'-P energy: -24.296
bonds (distance) P-C4' energy: -25.696
flat angles C4'-P-C4' energy: -31.680
flat angles P-C4'-P energy: -21.226
tors. eta vs tors. theta energy: -44.535
Dist. restrs. and SS energy: 0.139 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.651 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 299
Temperature: 1.050000
Total energy: -537.936545 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.936545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.067796 (E_RNA)
where:
Base-Base interactions energy: -383.920
where: short stacking energy: -151.813
Base-Backbone interact. energy: -0.030
local terms energy: -154.117199
where:
bonds (distance) C4'-P energy: -26.243
bonds (distance) P-C4' energy: -27.998
flat angles C4'-P-C4' energy: -30.484
flat angles P-C4'-P energy: -23.657
tors. eta vs tors. theta energy: -45.736
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: 2
=====================================
Write number: 299
Temperature: 1.100000
Total energy: -525.590740 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.590740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.154983 (E_RNA)
where:
Base-Base interactions energy: -375.458
where: short stacking energy: -147.264
Base-Backbone interact. energy: -0.100
local terms energy: -150.596126
where:
bonds (distance) C4'-P energy: -26.136
bonds (distance) P-C4' energy: -27.177
flat angles C4'-P-C4' energy: -28.927
flat angles P-C4'-P energy: -24.340
tors. eta vs tors. theta energy: -44.016
Dist. restrs. and SS energy: 0.564 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 299
Temperature: 1.150000
Total energy: -524.366157 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.366157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.547703 (E_RNA)
where:
Base-Base interactions energy: -376.773
where: short stacking energy: -144.730
Base-Backbone interact. energy: -0.291
local terms energy: -147.484126
where:
bonds (distance) C4'-P energy: -18.827
bonds (distance) P-C4' energy: -29.667
flat angles C4'-P-C4' energy: -32.472
flat angles P-C4'-P energy: -22.982
tors. eta vs tors. theta energy: -43.535
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: 4
=====================================
Write number: 299
Temperature: 1.200000
Total energy: -501.034181 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.034181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.342501 (E_RNA)
where:
Base-Base interactions energy: -364.169
where: short stacking energy: -142.084
Base-Backbone interact. energy: -0.005
local terms energy: -137.168051
where:
bonds (distance) C4'-P energy: -24.482
bonds (distance) P-C4' energy: -21.625
flat angles C4'-P-C4' energy: -25.707
flat angles P-C4'-P energy: -21.274
tors. eta vs tors. theta energy: -44.081
Dist. restrs. and SS energy: 0.308 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 299
Temperature: 1.250000
Total energy: -509.210361 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.210361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.759852 (E_RNA)
where:
Base-Base interactions energy: -365.890
where: short stacking energy: -139.331
Base-Backbone interact. energy: -0.011
local terms energy: -144.240096
where:
bonds (distance) C4'-P energy: -21.456
bonds (distance) P-C4' energy: -32.121
flat angles C4'-P-C4' energy: -27.293
flat angles P-C4'-P energy: -19.858
tors. eta vs tors. theta energy: -43.512
Dist. restrs. and SS energy: 0.549 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.382 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 299
Temperature: 1.300000
Total energy: -455.921356 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -455.921356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -459.140040 (E_RNA)
where:
Base-Base interactions energy: -335.551
where: short stacking energy: -126.940
Base-Backbone interact. energy: 3.689
local terms energy: -127.278082
where:
bonds (distance) C4'-P energy: -23.175
bonds (distance) P-C4' energy: -27.216
flat angles C4'-P-C4' energy: -23.931
flat angles P-C4'-P energy: -17.464
tors. eta vs tors. theta energy: -35.493
Dist. restrs. and SS energy: 3.219 (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: 7
=====================================
Write number: 299
Temperature: 1.350000
Total energy: -476.217739 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -476.217739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -476.460853 (E_RNA)
where:
Base-Base interactions energy: -356.870
where: short stacking energy: -130.251
Base-Backbone interact. energy: -0.251
local terms energy: -119.340303
where:
bonds (distance) C4'-P energy: -19.580
bonds (distance) P-C4' energy: -12.485
flat angles C4'-P-C4' energy: -27.802
flat angles P-C4'-P energy: -17.750
tors. eta vs tors. theta energy: -41.723
Dist. restrs. and SS energy: 0.243 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 300
Temperature: 0.900000
Total energy: -556.211431 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.211431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.394703 (E_RNA)
where:
Base-Base interactions energy: -398.257
where: short stacking energy: -161.023
Base-Backbone interact. energy: -0.009
local terms energy: -158.128469
where:
bonds (distance) C4'-P energy: -27.682
bonds (distance) P-C4' energy: -30.342
flat angles C4'-P-C4' energy: -29.464
flat angles P-C4'-P energy: -18.597
tors. eta vs tors. theta energy: -52.043
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: 300
Temperature: 0.950000
Total energy: -556.867094 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.867094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.331345 (E_RNA)
where:
Base-Base interactions energy: -392.562
where: short stacking energy: -155.223
Base-Backbone interact. energy: -0.000
local terms energy: -164.768799
where:
bonds (distance) C4'-P energy: -29.818
bonds (distance) P-C4' energy: -29.974
flat angles C4'-P-C4' energy: -33.306
flat angles P-C4'-P energy: -22.871
tors. eta vs tors. theta energy: -48.799
Dist. restrs. and SS energy: 0.464 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 300
Temperature: 1.000000
Total energy: -548.722354 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.722354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.918537 (E_RNA)
where:
Base-Base interactions energy: -383.939
where: short stacking energy: -149.637
Base-Backbone interact. energy: -0.000
local terms energy: -165.906867
where:
bonds (distance) C4'-P energy: -24.757
bonds (distance) P-C4' energy: -32.123
flat angles C4'-P-C4' energy: -32.146
flat angles P-C4'-P energy: -28.413
tors. eta vs tors. theta energy: -48.468
Dist. restrs. and SS energy: 0.196 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.928 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 300
Temperature: 1.050000
Total energy: -528.856701 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.856701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.030587 (E_RNA)
where:
Base-Base interactions energy: -377.481
where: short stacking energy: -140.992
Base-Backbone interact. energy: 0.464
local terms energy: -152.013244
where:
bonds (distance) C4'-P energy: -21.532
bonds (distance) P-C4' energy: -30.903
flat angles C4'-P-C4' energy: -33.448
flat angles P-C4'-P energy: -24.091
tors. eta vs tors. theta energy: -42.040
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: 5, replica: 6
=====================================
Write number: 300
Temperature: 1.100000
Total energy: -526.473639 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.473639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.989050 (E_RNA)
where:
Base-Base interactions energy: -377.624
where: short stacking energy: -148.335
Base-Backbone interact. energy: -0.469
local terms energy: -148.896455
where:
bonds (distance) C4'-P energy: -25.047
bonds (distance) P-C4' energy: -26.686
flat angles C4'-P-C4' energy: -25.321
flat angles P-C4'-P energy: -24.704
tors. eta vs tors. theta energy: -47.139
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: 2
=====================================
Write number: 300
Temperature: 1.150000
Total energy: -509.789361 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.789361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.063566 (E_RNA)
where:
Base-Base interactions energy: -367.390
where: short stacking energy: -140.007
Base-Backbone interact. energy: -0.125
local terms energy: -142.548796
where:
bonds (distance) C4'-P energy: -21.279
bonds (distance) P-C4' energy: -24.033
flat angles C4'-P-C4' energy: -30.019
flat angles P-C4'-P energy: -22.711
tors. eta vs tors. theta energy: -44.507
Dist. restrs. and SS energy: 0.274 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 300
Temperature: 1.200000
Total energy: -513.954702 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.954702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.454881 (E_RNA)
where:
Base-Base interactions energy: -374.733
where: short stacking energy: -145.330
Base-Backbone interact. energy: -0.004
local terms energy: -139.927407
where:
bonds (distance) C4'-P energy: -17.947
bonds (distance) P-C4' energy: -29.910
flat angles C4'-P-C4' energy: -30.736
flat angles P-C4'-P energy: -13.996
tors. eta vs tors. theta energy: -47.338
Dist. restrs. and SS energy: 0.500 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.210 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 300
Temperature: 1.250000
Total energy: -513.572288 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.572288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.973899 (E_RNA)
where:
Base-Base interactions energy: -369.850
where: short stacking energy: -140.958
Base-Backbone interact. energy: -0.806
local terms energy: -143.317800
where:
bonds (distance) C4'-P energy: -23.297
bonds (distance) P-C4' energy: -23.657
flat angles C4'-P-C4' energy: -34.353
flat angles P-C4'-P energy: -20.144
tors. eta vs tors. theta energy: -41.866
Dist. restrs. and SS energy: 0.402 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 300
Temperature: 1.300000
Total energy: -502.458984 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.458984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.297662 (E_RNA)
where:
Base-Base interactions energy: -362.598
where: short stacking energy: -140.080
Base-Backbone interact. energy: -0.005
local terms energy: -141.134538
where:
bonds (distance) C4'-P energy: -20.600
bonds (distance) P-C4' energy: -26.027
flat angles C4'-P-C4' energy: -30.710
flat angles P-C4'-P energy: -19.694
tors. eta vs tors. theta energy: -44.104
Dist. restrs. and SS energy: 0.839 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.440 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 300
Temperature: 1.350000
Total energy: -463.419973 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -463.419973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -465.964704 (E_RNA)
where:
Base-Base interactions energy: -330.163
where: short stacking energy: -126.554
Base-Backbone interact. energy: -0.115
local terms energy: -135.686515
where:
bonds (distance) C4'-P energy: -24.093
bonds (distance) P-C4' energy: -28.576
flat angles C4'-P-C4' energy: -21.733
flat angles P-C4'-P energy: -23.023
tors. eta vs tors. theta energy: -38.261
Dist. restrs. and SS energy: 2.545 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 301
Temperature: 0.900000
Total energy: -561.608210 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.608210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.708736 (E_RNA)
where:
Base-Base interactions energy: -405.959
where: short stacking energy: -167.136
Base-Backbone interact. energy: -0.240
local terms energy: -155.509340
where:
bonds (distance) C4'-P energy: -24.310
bonds (distance) P-C4' energy: -27.982
flat angles C4'-P-C4' energy: -31.387
flat angles P-C4'-P energy: -24.344
tors. eta vs tors. theta energy: -47.486
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: 9
=====================================
Write number: 301
Temperature: 0.950000
Total energy: -559.379604 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.379604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.644361 (E_RNA)
where:
Base-Base interactions energy: -393.347
where: short stacking energy: -158.053
Base-Backbone interact. energy: -0.002
local terms energy: -166.295013
where:
bonds (distance) C4'-P energy: -27.558
bonds (distance) P-C4' energy: -26.702
flat angles C4'-P-C4' energy: -33.433
flat angles P-C4'-P energy: -28.706
tors. eta vs tors. theta energy: -49.896
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: 1
=====================================
Write number: 301
Temperature: 1.000000
Total energy: -555.197670 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.197670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.301957 (E_RNA)
where:
Base-Base interactions energy: -399.763
where: short stacking energy: -161.098
Base-Backbone interact. energy: -0.013
local terms energy: -155.526497
where:
bonds (distance) C4'-P energy: -29.075
bonds (distance) P-C4' energy: -23.361
flat angles C4'-P-C4' energy: -32.389
flat angles P-C4'-P energy: -23.590
tors. eta vs tors. theta energy: -47.111
Dist. restrs. and SS energy: 0.104 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 301
Temperature: 1.050000
Total energy: -539.411277 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.411277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.631781 (E_RNA)
where:
Base-Base interactions energy: -389.897
where: short stacking energy: -150.968
Base-Backbone interact. energy: -0.015
local terms energy: -149.719336
where:
bonds (distance) C4'-P energy: -23.026
bonds (distance) P-C4' energy: -30.938
flat angles C4'-P-C4' energy: -30.709
flat angles P-C4'-P energy: -18.663
tors. eta vs tors. theta energy: -46.383
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: 6
=====================================
Write number: 301
Temperature: 1.100000
Total energy: -526.665061 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.665061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.334640 (E_RNA)
where:
Base-Base interactions energy: -383.687
where: short stacking energy: -149.029
Base-Backbone interact. energy: -0.290
local terms energy: -143.358124
where:
bonds (distance) C4'-P energy: -22.750
bonds (distance) P-C4' energy: -28.623
flat angles C4'-P-C4' energy: -27.841
flat angles P-C4'-P energy: -18.933
tors. eta vs tors. theta energy: -45.210
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: 6, replica: 8
=====================================
Write number: 301
Temperature: 1.150000
Total energy: -521.615470 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.615470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.168514 (E_RNA)
where:
Base-Base interactions energy: -382.293
where: short stacking energy: -152.001
Base-Backbone interact. energy: -0.007
local terms energy: -140.775861
where:
bonds (distance) C4'-P energy: -24.818
bonds (distance) P-C4' energy: -16.638
flat angles C4'-P-C4' energy: -28.549
flat angles P-C4'-P energy: -21.614
tors. eta vs tors. theta energy: -49.157
Dist. restrs. and SS energy: 0.553 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.908 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 301
Temperature: 1.200000
Total energy: -516.855235 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.855235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.203809 (E_RNA)
where:
Base-Base interactions energy: -373.727
where: short stacking energy: -143.386
Base-Backbone interact. energy: -0.084
local terms energy: -143.393206
where:
bonds (distance) C4'-P energy: -26.625
bonds (distance) P-C4' energy: -23.406
flat angles C4'-P-C4' energy: -28.363
flat angles P-C4'-P energy: -21.729
tors. eta vs tors. theta energy: -43.271
Dist. restrs. and SS energy: 0.349 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 301
Temperature: 1.250000
Total energy: -503.010329 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.010329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.667883 (E_RNA)
where:
Base-Base interactions energy: -369.966
where: short stacking energy: -139.198
Base-Backbone interact. energy: -0.003
local terms energy: -133.698338
where:
bonds (distance) C4'-P energy: -20.675
bonds (distance) P-C4' energy: -20.388
flat angles C4'-P-C4' energy: -30.333
flat angles P-C4'-P energy: -16.751
tors. eta vs tors. theta energy: -45.552
Dist. restrs. and SS energy: 0.658 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 301
Temperature: 1.300000
Total energy: -505.805049 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.805049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.146377 (E_RNA)
where:
Base-Base interactions energy: -363.260
where: short stacking energy: -133.487
Base-Backbone interact. energy: -0.349
local terms energy: -142.537069
where:
bonds (distance) C4'-P energy: -26.081
bonds (distance) P-C4' energy: -28.960
flat angles C4'-P-C4' energy: -20.499
flat angles P-C4'-P energy: -21.485
tors. eta vs tors. theta energy: -45.512
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: 10, replica: 3
=====================================
Write number: 301
Temperature: 1.350000
Total energy: -454.144664 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -454.144664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -456.680291 (E_RNA)
where:
Base-Base interactions energy: -332.204
where: short stacking energy: -118.691
Base-Backbone interact. energy: 1.205
local terms energy: -125.681287
where:
bonds (distance) C4'-P energy: -20.737
bonds (distance) P-C4' energy: -25.814
flat angles C4'-P-C4' energy: -23.510
flat angles P-C4'-P energy: -19.909
tors. eta vs tors. theta energy: -35.712
Dist. restrs. and SS energy: 2.536 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 302
Temperature: 0.900000
Total energy: -562.047765 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.047765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.146937 (E_RNA)
where:
Base-Base interactions energy: -392.341
where: short stacking energy: -153.897
Base-Backbone interact. energy: -0.002
local terms energy: -169.803587
where:
bonds (distance) C4'-P energy: -30.614
bonds (distance) P-C4' energy: -30.737
flat angles C4'-P-C4' energy: -34.734
flat angles P-C4'-P energy: -24.924
tors. eta vs tors. theta energy: -48.795
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: 5
=====================================
Write number: 302
Temperature: 0.950000
Total energy: -560.064954 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.064954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.297050 (E_RNA)
where:
Base-Base interactions energy: -401.552
where: short stacking energy: -162.114
Base-Backbone interact. energy: -0.002
local terms energy: -158.743238
where:
bonds (distance) C4'-P energy: -25.936
bonds (distance) P-C4' energy: -24.713
flat angles C4'-P-C4' energy: -34.195
flat angles P-C4'-P energy: -23.878
tors. eta vs tors. theta energy: -50.021
Dist. restrs. and SS energy: 0.232 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 302
Temperature: 1.000000
Total energy: -544.492408 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.492408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.539728 (E_RNA)
where:
Base-Base interactions energy: -392.521
where: short stacking energy: -155.229
Base-Backbone interact. energy: -0.019
local terms energy: -154.298494
where:
bonds (distance) C4'-P energy: -19.870
bonds (distance) P-C4' energy: -30.143
flat angles C4'-P-C4' energy: -34.489
flat angles P-C4'-P energy: -19.529
tors. eta vs tors. theta energy: -50.267
Dist. restrs. and SS energy: 0.047 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.299 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 302
Temperature: 1.050000
Total energy: -533.371293 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.371293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.481670 (E_RNA)
where:
Base-Base interactions energy: -387.205
where: short stacking energy: -149.018
Base-Backbone interact. energy: -0.134
local terms energy: -146.142667
where:
bonds (distance) C4'-P energy: -24.123
bonds (distance) P-C4' energy: -27.938
flat angles C4'-P-C4' energy: -26.473
flat angles P-C4'-P energy: -20.272
tors. eta vs tors. theta energy: -47.337
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: 8
=====================================
Write number: 302
Temperature: 1.100000
Total energy: -531.378285 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.378285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.583809 (E_RNA)
where:
Base-Base interactions energy: -378.546
where: short stacking energy: -145.645
Base-Backbone interact. energy: -0.004
local terms energy: -153.059265
where:
bonds (distance) C4'-P energy: -22.374
bonds (distance) P-C4' energy: -30.770
flat angles C4'-P-C4' energy: -33.617
flat angles P-C4'-P energy: -19.638
tors. eta vs tors. theta energy: -46.661
Dist. restrs. and SS energy: 0.206 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.025 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 302
Temperature: 1.150000
Total energy: -528.867889 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.867889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.018531 (E_RNA)
where:
Base-Base interactions energy: -381.593
where: short stacking energy: -145.030
Base-Backbone interact. energy: -0.005
local terms energy: -147.420331
where:
bonds (distance) C4'-P energy: -30.001
bonds (distance) P-C4' energy: -22.994
flat angles C4'-P-C4' energy: -29.817
flat angles P-C4'-P energy: -20.403
tors. eta vs tors. theta energy: -44.205
Dist. restrs. and SS energy: 0.151 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 302
Temperature: 1.200000
Total energy: -514.148234 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.148234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.393096 (E_RNA)
where:
Base-Base interactions energy: -359.686
where: short stacking energy: -131.018
Base-Backbone interact. energy: -0.005
local terms energy: -154.702454
where:
bonds (distance) C4'-P energy: -28.459
bonds (distance) P-C4' energy: -28.339
flat angles C4'-P-C4' energy: -32.670
flat angles P-C4'-P energy: -23.078
tors. eta vs tors. theta energy: -42.157
Dist. restrs. and SS energy: 0.245 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 302
Temperature: 1.250000
Total energy: -500.767244 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.767244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.778935 (E_RNA)
where:
Base-Base interactions energy: -362.304
where: short stacking energy: -136.478
Base-Backbone interact. energy: -0.025
local terms energy: -139.449594
where:
bonds (distance) C4'-P energy: -21.523
bonds (distance) P-C4' energy: -24.215
flat angles C4'-P-C4' energy: -29.437
flat angles P-C4'-P energy: -19.770
tors. eta vs tors. theta energy: -44.504
Dist. restrs. and SS energy: 1.012 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 302
Temperature: 1.300000
Total energy: -496.552860 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -496.552860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -496.801779 (E_RNA)
where:
Base-Base interactions energy: -368.003
where: short stacking energy: -143.459
Base-Backbone interact. energy: -0.036
local terms energy: -128.763559
where:
bonds (distance) C4'-P energy: -14.029
bonds (distance) P-C4' energy: -23.581
flat angles C4'-P-C4' energy: -29.864
flat angles P-C4'-P energy: -17.594
tors. eta vs tors. theta energy: -43.695
Dist. restrs. and SS energy: 0.249 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 302
Temperature: 1.350000
Total energy: -441.174003 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -441.174003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -442.533281 (E_RNA)
where:
Base-Base interactions energy: -325.496
where: short stacking energy: -114.713
Base-Backbone interact. energy: 1.486
local terms energy: -118.523960
where:
bonds (distance) C4'-P energy: -20.825
bonds (distance) P-C4' energy: -20.091
flat angles C4'-P-C4' energy: -25.465
flat angles P-C4'-P energy: -18.832
tors. eta vs tors. theta energy: -33.311
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: 1, replica: 9
=====================================
Write number: 303
Temperature: 0.900000
Total energy: -563.222233 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.222233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.291669 (E_RNA)
where:
Base-Base interactions energy: -400.501
where: short stacking energy: -161.849
Base-Backbone interact. energy: -0.001
local terms energy: -162.789968
where:
bonds (distance) C4'-P energy: -29.621
bonds (distance) P-C4' energy: -29.394
flat angles C4'-P-C4' energy: -31.986
flat angles P-C4'-P energy: -21.853
tors. eta vs tors. theta energy: -49.936
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: 5
=====================================
Write number: 303
Temperature: 0.950000
Total energy: -556.865133 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.865133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.075384 (E_RNA)
where:
Base-Base interactions energy: -396.783
where: short stacking energy: -157.979
Base-Backbone interact. energy: -0.001
local terms energy: -160.291715
where:
bonds (distance) C4'-P energy: -25.823
bonds (distance) P-C4' energy: -26.564
flat angles C4'-P-C4' energy: -32.942
flat angles P-C4'-P energy: -25.998
tors. eta vs tors. theta energy: -48.964
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: 303
Temperature: 1.000000
Total energy: -549.810027 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.810027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.904790 (E_RNA)
where:
Base-Base interactions energy: -399.125
where: short stacking energy: -152.535
Base-Backbone interact. energy: -0.116
local terms energy: -150.664203
where:
bonds (distance) C4'-P energy: -24.218
bonds (distance) P-C4' energy: -22.710
flat angles C4'-P-C4' energy: -32.735
flat angles P-C4'-P energy: -23.038
tors. eta vs tors. theta energy: -47.964
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: 4, replica: 10
=====================================
Write number: 303
Temperature: 1.050000
Total energy: -536.945427 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.945427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.076721 (E_RNA)
where:
Base-Base interactions energy: -384.325
where: short stacking energy: -144.999
Base-Backbone interact. energy: -0.017
local terms energy: -152.734490
where:
bonds (distance) C4'-P energy: -26.421
bonds (distance) P-C4' energy: -26.359
flat angles C4'-P-C4' energy: -31.064
flat angles P-C4'-P energy: -20.724
tors. eta vs tors. theta energy: -48.167
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: 8
=====================================
Write number: 303
Temperature: 1.100000
Total energy: -530.306061 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.306061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.727930 (E_RNA)
where:
Base-Base interactions energy: -379.836
where: short stacking energy: -155.852
Base-Backbone interact. energy: -0.001
local terms energy: -151.641044
where:
bonds (distance) C4'-P energy: -23.134
bonds (distance) P-C4' energy: -21.288
flat angles C4'-P-C4' energy: -30.897
flat angles P-C4'-P energy: -29.584
tors. eta vs tors. theta energy: -46.739
Dist. restrs. and SS energy: 0.422 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.750 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 303
Temperature: 1.150000
Total energy: -529.234129 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.234129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.596727 (E_RNA)
where:
Base-Base interactions energy: -386.672
where: short stacking energy: -153.334
Base-Backbone interact. energy: -0.019
local terms energy: -142.905344
where:
bonds (distance) C4'-P energy: -22.595
bonds (distance) P-C4' energy: -22.002
flat angles C4'-P-C4' energy: -31.496
flat angles P-C4'-P energy: -18.941
tors. eta vs tors. theta energy: -47.872
Dist. restrs. and SS energy: 0.363 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 303
Temperature: 1.200000
Total energy: -522.247093 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.247093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.625406 (E_RNA)
where:
Base-Base interactions energy: -381.461
where: short stacking energy: -149.243
Base-Backbone interact. energy: -0.005
local terms energy: -141.159618
where:
bonds (distance) C4'-P energy: -17.846
bonds (distance) P-C4' energy: -26.956
flat angles C4'-P-C4' energy: -26.844
flat angles P-C4'-P energy: -23.654
tors. eta vs tors. theta energy: -45.860
Dist. restrs. and SS energy: 0.378 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 303
Temperature: 1.250000
Total energy: -507.130843 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.130843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.353266 (E_RNA)
where:
Base-Base interactions energy: -362.118
where: short stacking energy: -138.608
Base-Backbone interact. energy: -0.377
local terms energy: -144.858645
where:
bonds (distance) C4'-P energy: -20.927
bonds (distance) P-C4' energy: -26.636
flat angles C4'-P-C4' energy: -32.132
flat angles P-C4'-P energy: -23.857
tors. eta vs tors. theta energy: -41.307
Dist. restrs. and SS energy: 0.222 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 303
Temperature: 1.300000
Total energy: -485.092819 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -485.092819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -485.708048 (E_RNA)
where:
Base-Base interactions energy: -343.378
where: short stacking energy: -125.341
Base-Backbone interact. energy: -0.001
local terms energy: -142.328612
where:
bonds (distance) C4'-P energy: -25.365
bonds (distance) P-C4' energy: -20.101
flat angles C4'-P-C4' energy: -33.058
flat angles P-C4'-P energy: -20.408
tors. eta vs tors. theta energy: -43.397
Dist. restrs. and SS energy: 0.615 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 303
Temperature: 1.350000
Total energy: -437.232716 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -437.232716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -439.493951 (E_RNA)
where:
Base-Base interactions energy: -320.328
where: short stacking energy: -127.552
Base-Backbone interact. energy: 1.098
local terms energy: -120.263767
where:
bonds (distance) C4'-P energy: -18.834
bonds (distance) P-C4' energy: -23.032
flat angles C4'-P-C4' energy: -22.214
flat angles P-C4'-P energy: -17.341
tors. eta vs tors. theta energy: -38.842
Dist. restrs. and SS energy: 2.261 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 304
Temperature: 0.900000
Total energy: -561.096182 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.096182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.371808 (E_RNA)
where:
Base-Base interactions energy: -394.225
where: short stacking energy: -158.567
Base-Backbone interact. energy: -0.003
local terms energy: -167.143984
where:
bonds (distance) C4'-P energy: -30.385
bonds (distance) P-C4' energy: -28.770
flat angles C4'-P-C4' energy: -34.351
flat angles P-C4'-P energy: -24.244
tors. eta vs tors. theta energy: -49.394
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: 9
=====================================
Write number: 304
Temperature: 0.950000
Total energy: -556.983303 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.983303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.307758 (E_RNA)
where:
Base-Base interactions energy: -400.353
where: short stacking energy: -158.430
Base-Backbone interact. energy: -0.000
local terms energy: -156.954244
where:
bonds (distance) C4'-P energy: -21.851
bonds (distance) P-C4' energy: -32.072
flat angles C4'-P-C4' energy: -31.906
flat angles P-C4'-P energy: -21.134
tors. eta vs tors. theta energy: -49.991
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: 10
=====================================
Write number: 304
Temperature: 1.000000
Total energy: -548.617090 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.617090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.716911 (E_RNA)
where:
Base-Base interactions energy: -392.908
where: short stacking energy: -152.854
Base-Backbone interact. energy: -0.001
local terms energy: -155.808307
where:
bonds (distance) C4'-P energy: -22.802
bonds (distance) P-C4' energy: -27.394
flat angles C4'-P-C4' energy: -32.975
flat angles P-C4'-P energy: -25.155
tors. eta vs tors. theta energy: -47.482
Dist. restrs. and SS energy: 0.100 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 304
Temperature: 1.050000
Total energy: -539.486826 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.486826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.584565 (E_RNA)
where:
Base-Base interactions energy: -387.311
where: short stacking energy: -149.486
Base-Backbone interact. energy: -0.579
local terms energy: -151.694174
where:
bonds (distance) C4'-P energy: -23.910
bonds (distance) P-C4' energy: -27.107
flat angles C4'-P-C4' energy: -31.448
flat angles P-C4'-P energy: -21.299
tors. eta vs tors. theta energy: -47.931
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: 2
=====================================
Write number: 304
Temperature: 1.100000
Total energy: -535.957176 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.957176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.996622 (E_RNA)
where:
Base-Base interactions energy: -389.697
where: short stacking energy: -152.083
Base-Backbone interact. energy: -0.429
local terms energy: -145.870951
where:
bonds (distance) C4'-P energy: -20.951
bonds (distance) P-C4' energy: -24.766
flat angles C4'-P-C4' energy: -31.375
flat angles P-C4'-P energy: -21.660
tors. eta vs tors. theta energy: -47.119
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: 6, replica: 8
=====================================
Write number: 304
Temperature: 1.150000
Total energy: -525.021562 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.021562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.364395 (E_RNA)
where:
Base-Base interactions energy: -376.510
where: short stacking energy: -142.437
Base-Backbone interact. energy: -0.168
local terms energy: -148.926461
where:
bonds (distance) C4'-P energy: -23.230
bonds (distance) P-C4' energy: -30.830
flat angles C4'-P-C4' energy: -30.384
flat angles P-C4'-P energy: -20.934
tors. eta vs tors. theta energy: -43.549
Dist. restrs. and SS energy: 0.343 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.240 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 304
Temperature: 1.200000
Total energy: -520.711053 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.711053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.990253 (E_RNA)
where:
Base-Base interactions energy: -378.048
where: short stacking energy: -149.049
Base-Backbone interact. energy: -0.015
local terms energy: -142.927190
where:
bonds (distance) C4'-P energy: -22.786
bonds (distance) P-C4' energy: -24.684
flat angles C4'-P-C4' energy: -28.780
flat angles P-C4'-P energy: -15.897
tors. eta vs tors. theta energy: -50.779
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: 6
=====================================
Write number: 304
Temperature: 1.250000
Total energy: -503.323607 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.323607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.695106 (E_RNA)
where:
Base-Base interactions energy: -364.505
where: short stacking energy: -144.091
Base-Backbone interact. energy: -0.002
local terms energy: -139.546821
where:
bonds (distance) C4'-P energy: -15.361
bonds (distance) P-C4' energy: -29.560
flat angles C4'-P-C4' energy: -26.420
flat angles P-C4'-P energy: -22.050
tors. eta vs tors. theta energy: -46.155
Dist. restrs. and SS energy: 0.371 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.358 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 304
Temperature: 1.300000
Total energy: -487.391852 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -487.391852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -487.523808 (E_RNA)
where:
Base-Base interactions energy: -354.099
where: short stacking energy: -134.635
Base-Backbone interact. energy: -0.096
local terms energy: -133.651288
where:
bonds (distance) C4'-P energy: -21.207
bonds (distance) P-C4' energy: -24.693
flat angles C4'-P-C4' energy: -23.662
flat angles P-C4'-P energy: -22.028
tors. eta vs tors. theta energy: -42.060
Dist. restrs. and SS energy: 0.132 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.322 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 304
Temperature: 1.350000
Total energy: -439.173707 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -439.173707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -441.505960 (E_RNA)
where:
Base-Base interactions energy: -320.441
where: short stacking energy: -124.793
Base-Backbone interact. energy: -1.172
local terms energy: -120.284325
where:
bonds (distance) C4'-P energy: -21.117
bonds (distance) P-C4' energy: -21.396
flat angles C4'-P-C4' energy: -28.417
flat angles P-C4'-P energy: -16.875
tors. eta vs tors. theta energy: -32.479
Dist. restrs. and SS energy: 2.332 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.391 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 305
Temperature: 0.900000
Total energy: -561.953591 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.953591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.363684 (E_RNA)
where:
Base-Base interactions energy: -402.406
where: short stacking energy: -160.919
Base-Backbone interact. energy: -0.002
local terms energy: -159.955552
where:
bonds (distance) C4'-P energy: -24.492
bonds (distance) P-C4' energy: -26.960
flat angles C4'-P-C4' energy: -36.162
flat angles P-C4'-P energy: -25.378
tors. eta vs tors. theta energy: -46.963
Dist. restrs. and SS energy: 0.410 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 305
Temperature: 0.950000
Total energy: -559.824476 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.824476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.999324 (E_RNA)
where:
Base-Base interactions energy: -399.503
where: short stacking energy: -158.584
Base-Backbone interact. energy: -0.595
local terms energy: -159.900970
where:
bonds (distance) C4'-P energy: -20.674
bonds (distance) P-C4' energy: -33.894
flat angles C4'-P-C4' energy: -32.022
flat angles P-C4'-P energy: -25.210
tors. eta vs tors. theta energy: -48.101
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: 9
=====================================
Write number: 305
Temperature: 1.000000
Total energy: -543.694908 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.694908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.972546 (E_RNA)
where:
Base-Base interactions energy: -384.899
where: short stacking energy: -148.966
Base-Backbone interact. energy: -0.165
local terms energy: -158.908578
where:
bonds (distance) C4'-P energy: -24.467
bonds (distance) P-C4' energy: -30.432
flat angles C4'-P-C4' energy: -32.242
flat angles P-C4'-P energy: -24.559
tors. eta vs tors. theta energy: -47.208
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: 305
Temperature: 1.050000
Total energy: -550.017858 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.017858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.521569 (E_RNA)
where:
Base-Base interactions energy: -383.262
where: short stacking energy: -152.013
Base-Backbone interact. energy: -0.001
local terms energy: -168.813832
where:
bonds (distance) C4'-P energy: -27.403
bonds (distance) P-C4' energy: -32.023
flat angles C4'-P-C4' energy: -33.530
flat angles P-C4'-P energy: -25.134
tors. eta vs tors. theta energy: -50.724
Dist. restrs. and SS energy: 0.504 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.554 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 305
Temperature: 1.100000
Total energy: -534.925567 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.925567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.128769 (E_RNA)
where:
Base-Base interactions energy: -391.667
where: short stacking energy: -153.088
Base-Backbone interact. energy: -0.001
local terms energy: -143.459909
where:
bonds (distance) C4'-P energy: -19.679
bonds (distance) P-C4' energy: -24.060
flat angles C4'-P-C4' energy: -28.632
flat angles P-C4'-P energy: -24.117
tors. eta vs tors. theta energy: -46.973
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: 305
Temperature: 1.150000
Total energy: -522.920699 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.920699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.171665 (E_RNA)
where:
Base-Base interactions energy: -372.534
where: short stacking energy: -146.552
Base-Backbone interact. energy: -0.004
local terms energy: -150.633881
where:
bonds (distance) C4'-P energy: -27.108
bonds (distance) P-C4' energy: -28.717
flat angles C4'-P-C4' energy: -28.653
flat angles P-C4'-P energy: -15.822
tors. eta vs tors. theta energy: -50.334
Dist. restrs. and SS energy: 0.251 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 305
Temperature: 1.200000
Total energy: -507.496972 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.496972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.933487 (E_RNA)
where:
Base-Base interactions energy: -376.200
where: short stacking energy: -145.041
Base-Backbone interact. energy: 2.479
local terms energy: -134.316069
where:
bonds (distance) C4'-P energy: -19.326
bonds (distance) P-C4' energy: -23.539
flat angles C4'-P-C4' energy: -29.446
flat angles P-C4'-P energy: -16.632
tors. eta vs tors. theta energy: -45.373
Dist. restrs. and SS energy: 0.437 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.104 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 305
Temperature: 1.250000
Total energy: -506.991036 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.991036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.302376 (E_RNA)
where:
Base-Base interactions energy: -361.947
where: short stacking energy: -137.859
Base-Backbone interact. energy: -0.080
local terms energy: -145.275839
where:
bonds (distance) C4'-P energy: -26.546
bonds (distance) P-C4' energy: -26.206
flat angles C4'-P-C4' energy: -26.924
flat angles P-C4'-P energy: -20.261
tors. eta vs tors. theta energy: -45.337
Dist. restrs. and SS energy: 0.311 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 305
Temperature: 1.300000
Total energy: -514.941502 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.941502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.449875 (E_RNA)
where:
Base-Base interactions energy: -368.113
where: short stacking energy: -141.084
Base-Backbone interact. energy: -0.006
local terms energy: -147.331684
where:
bonds (distance) C4'-P energy: -24.268
bonds (distance) P-C4' energy: -26.592
flat angles C4'-P-C4' energy: -29.094
flat angles P-C4'-P energy: -20.512
tors. eta vs tors. theta energy: -46.865
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: 10, replica: 3
=====================================
Write number: 305
Temperature: 1.350000
Total energy: -432.342390 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -432.342390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -433.247839 (E_RNA)
where:
Base-Base interactions energy: -317.956
where: short stacking energy: -110.656
Base-Backbone interact. energy: -0.283
local terms energy: -115.008589
where:
bonds (distance) C4'-P energy: -24.933
bonds (distance) P-C4' energy: -17.855
flat angles C4'-P-C4' energy: -29.303
flat angles P-C4'-P energy: -13.908
tors. eta vs tors. theta energy: -29.010
Dist. restrs. and SS energy: 0.905 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 306
Temperature: 0.900000
Total energy: -564.001190 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -564.001190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -564.557924 (E_RNA)
where:
Base-Base interactions energy: -404.914
where: short stacking energy: -163.769
Base-Backbone interact. energy: -0.635
local terms energy: -159.008932
where:
bonds (distance) C4'-P energy: -26.769
bonds (distance) P-C4' energy: -31.023
flat angles C4'-P-C4' energy: -30.262
flat angles P-C4'-P energy: -23.356
tors. eta vs tors. theta energy: -47.599
Dist. restrs. and SS energy: 0.557 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 306
Temperature: 0.950000
Total energy: -552.778817 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.778817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.978233 (E_RNA)
where:
Base-Base interactions energy: -390.890
where: short stacking energy: -150.509
Base-Backbone interact. energy: -0.000
local terms energy: -162.087723
where:
bonds (distance) C4'-P energy: -27.912
bonds (distance) P-C4' energy: -26.697
flat angles C4'-P-C4' energy: -32.486
flat angles P-C4'-P energy: -26.373
tors. eta vs tors. theta energy: -48.620
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: 306
Temperature: 1.000000
Total energy: -543.422091 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.422091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.940861 (E_RNA)
where:
Base-Base interactions energy: -390.970
where: short stacking energy: -151.999
Base-Backbone interact. energy: -0.753
local terms energy: -152.217797
where:
bonds (distance) C4'-P energy: -21.591
bonds (distance) P-C4' energy: -30.181
flat angles C4'-P-C4' energy: -28.061
flat angles P-C4'-P energy: -24.673
tors. eta vs tors. theta energy: -47.713
Dist. restrs. and SS energy: 0.519 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 306
Temperature: 1.050000
Total energy: -538.234449 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.234449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.297349 (E_RNA)
where:
Base-Base interactions energy: -390.725
where: short stacking energy: -151.425
Base-Backbone interact. energy: -0.290
local terms energy: -147.282745
where:
bonds (distance) C4'-P energy: -26.294
bonds (distance) P-C4' energy: -25.553
flat angles C4'-P-C4' energy: -29.163
flat angles P-C4'-P energy: -18.447
tors. eta vs tors. theta energy: -47.826
Dist. restrs. and SS energy: 0.063 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 306
Temperature: 1.100000
Total energy: -525.407024 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.407024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.728584 (E_RNA)
where:
Base-Base interactions energy: -374.739
where: short stacking energy: -140.426
Base-Backbone interact. energy: -0.153
local terms energy: -150.836617
where:
bonds (distance) C4'-P energy: -24.753
bonds (distance) P-C4' energy: -26.888
flat angles C4'-P-C4' energy: -33.075
flat angles P-C4'-P energy: -22.655
tors. eta vs tors. theta energy: -43.466
Dist. restrs. and SS energy: 0.322 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 306
Temperature: 1.150000
Total energy: -512.694751 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.694751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.177288 (E_RNA)
where:
Base-Base interactions energy: -376.669
where: short stacking energy: -150.206
Base-Backbone interact. energy: -0.005
local terms energy: -136.503919
where:
bonds (distance) C4'-P energy: -23.642
bonds (distance) P-C4' energy: -22.736
flat angles C4'-P-C4' energy: -27.502
flat angles P-C4'-P energy: -17.306
tors. eta vs tors. theta energy: -45.319
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: 7
=====================================
Write number: 306
Temperature: 1.200000
Total energy: -514.456910 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.456910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.932215 (E_RNA)
where:
Base-Base interactions energy: -379.216
where: short stacking energy: -154.614
Base-Backbone interact. energy: -0.028
local terms energy: -135.688239
where:
bonds (distance) C4'-P energy: -18.814
bonds (distance) P-C4' energy: -26.630
flat angles C4'-P-C4' energy: -23.178
flat angles P-C4'-P energy: -20.337
tors. eta vs tors. theta energy: -46.729
Dist. restrs. and SS energy: 0.475 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 306
Temperature: 1.250000
Total energy: -503.445994 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.445994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.714333 (E_RNA)
where:
Base-Base interactions energy: -367.766
where: short stacking energy: -146.832
Base-Backbone interact. energy: -0.046
local terms energy: -138.318231
where:
bonds (distance) C4'-P energy: -23.978
bonds (distance) P-C4' energy: -21.667
flat angles C4'-P-C4' energy: -28.722
flat angles P-C4'-P energy: -19.334
tors. eta vs tors. theta energy: -44.616
Dist. restrs. and SS energy: 0.268 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.415 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 306
Temperature: 1.300000
Total energy: -490.305864 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -490.305864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -490.510388 (E_RNA)
where:
Base-Base interactions energy: -351.585
where: short stacking energy: -127.382
Base-Backbone interact. energy: -0.046
local terms energy: -138.879257
where:
bonds (distance) C4'-P energy: -24.089
bonds (distance) P-C4' energy: -24.457
flat angles C4'-P-C4' energy: -28.761
flat angles P-C4'-P energy: -20.538
tors. eta vs tors. theta energy: -41.035
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: 3
=====================================
Write number: 306
Temperature: 1.350000
Total energy: -448.062624 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -448.062624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -452.641284 (E_RNA)
where:
Base-Base interactions energy: -334.659
where: short stacking energy: -122.635
Base-Backbone interact. energy: -1.168
local terms energy: -116.814620
where:
bonds (distance) C4'-P energy: -14.266
bonds (distance) P-C4' energy: -25.094
flat angles C4'-P-C4' energy: -26.508
flat angles P-C4'-P energy: -17.618
tors. eta vs tors. theta energy: -33.328
Dist. restrs. and SS energy: 4.579 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 307
Temperature: 0.900000
Total energy: -561.045740 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.045740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.306950 (E_RNA)
where:
Base-Base interactions energy: -403.847
where: short stacking energy: -159.132
Base-Backbone interact. energy: -0.066
local terms energy: -157.393607
where:
bonds (distance) C4'-P energy: -26.625
bonds (distance) P-C4' energy: -30.590
flat angles C4'-P-C4' energy: -29.142
flat angles P-C4'-P energy: -21.534
tors. eta vs tors. theta energy: -49.503
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: 1
=====================================
Write number: 307
Temperature: 0.950000
Total energy: -557.225674 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.225674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.225674 (E_RNA)
where:
Base-Base interactions energy: -393.705
where: short stacking energy: -152.328
Base-Backbone interact. energy: -0.001
local terms energy: -163.860864
where:
bonds (distance) C4'-P energy: -28.532
bonds (distance) P-C4' energy: -29.645
flat angles C4'-P-C4' energy: -30.796
flat angles P-C4'-P energy: -26.331
tors. eta vs tors. theta energy: -48.557
Dist. restrs. and SS energy: 0.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.341 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 307
Temperature: 1.000000
Total energy: -544.459268 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.459268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.556628 (E_RNA)
where:
Base-Base interactions energy: -397.234
where: short stacking energy: -157.654
Base-Backbone interact. energy: -0.030
local terms energy: -147.818358
where:
bonds (distance) C4'-P energy: -18.245
bonds (distance) P-C4' energy: -29.442
flat angles C4'-P-C4' energy: -30.359
flat angles P-C4'-P energy: -20.830
tors. eta vs tors. theta energy: -48.943
Dist. restrs. and SS energy: 0.097 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.526 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 307
Temperature: 1.050000
Total energy: -540.504042 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.504042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.778715 (E_RNA)
where:
Base-Base interactions energy: -389.816
where: short stacking energy: -150.960
Base-Backbone interact. energy: -0.016
local terms energy: -150.946855
where:
bonds (distance) C4'-P energy: -25.767
bonds (distance) P-C4' energy: -27.872
flat angles C4'-P-C4' energy: -30.095
flat angles P-C4'-P energy: -18.998
tors. eta vs tors. theta energy: -48.216
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: 307
Temperature: 1.100000
Total energy: -534.269961 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.269961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.839499 (E_RNA)
where:
Base-Base interactions energy: -387.498
where: short stacking energy: -157.149
Base-Backbone interact. energy: -0.016
local terms energy: -147.325745
where:
bonds (distance) C4'-P energy: -28.346
bonds (distance) P-C4' energy: -17.784
flat angles C4'-P-C4' energy: -28.980
flat angles P-C4'-P energy: -22.702
tors. eta vs tors. theta energy: -49.514
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: 6, replica: 2
=====================================
Write number: 307
Temperature: 1.150000
Total energy: -516.575794 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.575794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.969146 (E_RNA)
where:
Base-Base interactions energy: -373.212
where: short stacking energy: -145.680
Base-Backbone interact. energy: -0.079
local terms energy: -143.960187
where:
bonds (distance) C4'-P energy: -28.094
bonds (distance) P-C4' energy: -25.625
flat angles C4'-P-C4' energy: -26.210
flat angles P-C4'-P energy: -19.720
tors. eta vs tors. theta energy: -44.312
Dist. restrs. and SS energy: 0.393 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.281 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 307
Temperature: 1.200000
Total energy: -518.123529 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.123529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.926339 (E_RNA)
where:
Base-Base interactions energy: -373.824
where: short stacking energy: -148.519
Base-Backbone interact. energy: -0.002
local terms energy: -146.211025
where:
bonds (distance) C4'-P energy: -23.403
bonds (distance) P-C4' energy: -19.936
flat angles C4'-P-C4' energy: -32.118
flat angles P-C4'-P energy: -25.767
tors. eta vs tors. theta energy: -44.987
Dist. restrs. and SS energy: 0.803 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.111 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 307
Temperature: 1.250000
Total energy: -508.732205 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.732205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.892228 (E_RNA)
where:
Base-Base interactions energy: -371.842
where: short stacking energy: -141.316
Base-Backbone interact. energy: -0.019
local terms energy: -137.031512
where:
bonds (distance) C4'-P energy: -21.107
bonds (distance) P-C4' energy: -19.607
flat angles C4'-P-C4' energy: -29.574
flat angles P-C4'-P energy: -18.754
tors. eta vs tors. theta energy: -47.989
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: 9, replica: 8
=====================================
Write number: 307
Temperature: 1.300000
Total energy: -492.254856 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -492.254856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -492.592636 (E_RNA)
where:
Base-Base interactions energy: -358.716
where: short stacking energy: -136.020
Base-Backbone interact. energy: -0.137
local terms energy: -136.783788
where:
bonds (distance) C4'-P energy: -24.784
bonds (distance) P-C4' energy: -27.849
flat angles C4'-P-C4' energy: -27.122
flat angles P-C4'-P energy: -14.764
tors. eta vs tors. theta energy: -42.265
Dist. restrs. and SS energy: 0.338 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.044 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 307
Temperature: 1.350000
Total energy: -420.365316 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -420.365316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -425.484869 (E_RNA)
where:
Base-Base interactions energy: -311.180
where: short stacking energy: -126.227
Base-Backbone interact. energy: 5.804
local terms energy: -120.108783
where:
bonds (distance) C4'-P energy: -25.767
bonds (distance) P-C4' energy: -19.071
flat angles C4'-P-C4' energy: -20.944
flat angles P-C4'-P energy: -17.918
tors. eta vs tors. theta energy: -36.410
Dist. restrs. and SS energy: 5.120 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 308
Temperature: 0.900000
Total energy: -559.228331 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.228331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.390819 (E_RNA)
where:
Base-Base interactions energy: -397.521
where: short stacking energy: -158.227
Base-Backbone interact. energy: -0.156
local terms energy: -161.713758
where:
bonds (distance) C4'-P energy: -27.735
bonds (distance) P-C4' energy: -27.310
flat angles C4'-P-C4' energy: -35.101
flat angles P-C4'-P energy: -25.149
tors. eta vs tors. theta energy: -46.419
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: 10
=====================================
Write number: 308
Temperature: 0.950000
Total energy: -563.675960 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.675960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.902474 (E_RNA)
where:
Base-Base interactions energy: -406.513
where: short stacking energy: -162.467
Base-Backbone interact. energy: -0.001
local terms energy: -157.388007
where:
bonds (distance) C4'-P energy: -25.152
bonds (distance) P-C4' energy: -25.744
flat angles C4'-P-C4' energy: -31.269
flat angles P-C4'-P energy: -23.310
tors. eta vs tors. theta energy: -51.913
Dist. restrs. and SS energy: 0.227 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 308
Temperature: 1.000000
Total energy: -542.880274 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.880274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.057720 (E_RNA)
where:
Base-Base interactions energy: -390.065
where: short stacking energy: -153.072
Base-Backbone interact. energy: -0.001
local terms energy: -152.992301
where:
bonds (distance) C4'-P energy: -22.902
bonds (distance) P-C4' energy: -29.779
flat angles C4'-P-C4' energy: -31.132
flat angles P-C4'-P energy: -22.420
tors. eta vs tors. theta energy: -46.759
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: 9
=====================================
Write number: 308
Temperature: 1.050000
Total energy: -530.124048 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.124048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.264679 (E_RNA)
where:
Base-Base interactions energy: -375.385
where: short stacking energy: -147.546
Base-Backbone interact. energy: -0.020
local terms energy: -154.859945
where:
bonds (distance) C4'-P energy: -28.946
bonds (distance) P-C4' energy: -24.550
flat angles C4'-P-C4' energy: -28.178
flat angles P-C4'-P energy: -23.912
tors. eta vs tors. theta energy: -49.275
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: 4
=====================================
Write number: 308
Temperature: 1.100000
Total energy: -530.631418 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.631418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.068109 (E_RNA)
where:
Base-Base interactions energy: -378.133
where: short stacking energy: -147.547
Base-Backbone interact. energy: -0.019
local terms energy: -152.915691
where:
bonds (distance) C4'-P energy: -24.095
bonds (distance) P-C4' energy: -33.247
flat angles C4'-P-C4' energy: -28.018
flat angles P-C4'-P energy: -24.182
tors. eta vs tors. theta energy: -43.374
Dist. restrs. and SS energy: 0.437 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 308
Temperature: 1.150000
Total energy: -519.356694 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.356694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.538525 (E_RNA)
where:
Base-Base interactions energy: -370.944
where: short stacking energy: -135.021
Base-Backbone interact. energy: -0.596
local terms energy: -147.998878
where:
bonds (distance) C4'-P energy: -25.808
bonds (distance) P-C4' energy: -21.423
flat angles C4'-P-C4' energy: -32.179
flat angles P-C4'-P energy: -25.420
tors. eta vs tors. theta energy: -43.168
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: 7
=====================================
Write number: 308
Temperature: 1.200000
Total energy: -518.494652 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.494652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.824318 (E_RNA)
where:
Base-Base interactions energy: -368.772
where: short stacking energy: -147.281
Base-Backbone interact. energy: -0.021
local terms energy: -150.031403
where:
bonds (distance) C4'-P energy: -18.621
bonds (distance) P-C4' energy: -27.602
flat angles C4'-P-C4' energy: -34.114
flat angles P-C4'-P energy: -22.817
tors. eta vs tors. theta energy: -46.877
Dist. restrs. and SS energy: 0.330 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 308
Temperature: 1.250000
Total energy: -509.509197 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.509197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.919171 (E_RNA)
where:
Base-Base interactions energy: -362.400
where: short stacking energy: -141.125
Base-Backbone interact. energy: -0.730
local terms energy: -146.788903
where:
bonds (distance) C4'-P energy: -26.602
bonds (distance) P-C4' energy: -29.076
flat angles C4'-P-C4' energy: -27.299
flat angles P-C4'-P energy: -19.389
tors. eta vs tors. theta energy: -44.424
Dist. restrs. and SS energy: 0.410 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 308
Temperature: 1.300000
Total energy: -498.096223 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -498.096223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -498.596855 (E_RNA)
where:
Base-Base interactions energy: -354.928
where: short stacking energy: -131.838
Base-Backbone interact. energy: -0.006
local terms energy: -144.702429
where:
bonds (distance) C4'-P energy: -27.728
bonds (distance) P-C4' energy: -26.178
flat angles C4'-P-C4' energy: -25.550
flat angles P-C4'-P energy: -23.604
tors. eta vs tors. theta energy: -41.642
Dist. restrs. and SS energy: 0.501 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.040 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 308
Temperature: 1.350000
Total energy: -429.737715 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -429.737715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -433.336840 (E_RNA)
where:
Base-Base interactions energy: -312.814
where: short stacking energy: -111.362
Base-Backbone interact. energy: -0.099
local terms energy: -120.423456
where:
bonds (distance) C4'-P energy: -23.551
bonds (distance) P-C4' energy: -16.291
flat angles C4'-P-C4' energy: -25.324
flat angles P-C4'-P energy: -23.705
tors. eta vs tors. theta energy: -31.552
Dist. restrs. and SS energy: 3.599 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 309
Temperature: 0.900000
Total energy: -556.384881 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.384881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.839549 (E_RNA)
where:
Base-Base interactions energy: -397.110
where: short stacking energy: -156.932
Base-Backbone interact. energy: -0.002
local terms energy: -159.727631
where:
bonds (distance) C4'-P energy: -28.134
bonds (distance) P-C4' energy: -28.387
flat angles C4'-P-C4' energy: -29.672
flat angles P-C4'-P energy: -24.314
tors. eta vs tors. theta energy: -49.220
Dist. restrs. and SS energy: 0.455 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 309
Temperature: 0.950000
Total energy: -550.935860 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.935860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.294310 (E_RNA)
where:
Base-Base interactions energy: -390.285
where: short stacking energy: -154.372
Base-Backbone interact. energy: -0.438
local terms energy: -160.570895
where:
bonds (distance) C4'-P energy: -27.417
bonds (distance) P-C4' energy: -28.735
flat angles C4'-P-C4' energy: -30.763
flat angles P-C4'-P energy: -23.098
tors. eta vs tors. theta energy: -50.558
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: -548.354214 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.354214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.831764 (E_RNA)
where:
Base-Base interactions energy: -390.655
where: short stacking energy: -156.100
Base-Backbone interact. energy: -0.002
local terms energy: -158.174818
where:
bonds (distance) C4'-P energy: -26.964
bonds (distance) P-C4' energy: -25.598
flat angles C4'-P-C4' energy: -32.679
flat angles P-C4'-P energy: -25.531
tors. eta vs tors. theta energy: -47.403
Dist. restrs. and SS energy: 0.478 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 309
Temperature: 1.050000
Total energy: -537.286618 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.286618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.427393 (E_RNA)
where:
Base-Base interactions energy: -384.833
where: short stacking energy: -147.577
Base-Backbone interact. energy: -0.114
local terms energy: -152.480741
where:
bonds (distance) C4'-P energy: -28.471
bonds (distance) P-C4' energy: -26.168
flat angles C4'-P-C4' energy: -33.394
flat angles P-C4'-P energy: -19.148
tors. eta vs tors. theta energy: -45.299
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: 9
=====================================
Write number: 309
Temperature: 1.100000
Total energy: -543.658926 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.658926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.983787 (E_RNA)
where:
Base-Base interactions energy: -391.139
where: short stacking energy: -154.264
Base-Backbone interact. energy: -0.005
local terms energy: -152.839632
where:
bonds (distance) C4'-P energy: -28.645
bonds (distance) P-C4' energy: -26.633
flat angles C4'-P-C4' energy: -27.565
flat angles P-C4'-P energy: -21.632
tors. eta vs tors. theta energy: -48.365
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: 2
=====================================
Write number: 309
Temperature: 1.150000
Total energy: -528.227015 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.227015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.520467 (E_RNA)
where:
Base-Base interactions energy: -381.135
where: short stacking energy: -146.018
Base-Backbone interact. energy: -0.004
local terms energy: -147.381535
where:
bonds (distance) C4'-P energy: -19.961
bonds (distance) P-C4' energy: -26.656
flat angles C4'-P-C4' energy: -31.456
flat angles P-C4'-P energy: -22.482
tors. eta vs tors. theta energy: -46.826
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: 7
=====================================
Write number: 309
Temperature: 1.200000
Total energy: -520.964208 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.964208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.444451 (E_RNA)
where:
Base-Base interactions energy: -383.756
where: short stacking energy: -154.353
Base-Backbone interact. energy: -0.068
local terms energy: -142.041765
where:
bonds (distance) C4'-P energy: -19.623
bonds (distance) P-C4' energy: -22.102
flat angles C4'-P-C4' energy: -32.945
flat angles P-C4'-P energy: -19.253
tors. eta vs tors. theta energy: -48.119
Dist. restrs. and SS energy: 0.480 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 4.421 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 309
Temperature: 1.250000
Total energy: -497.521947 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -497.521947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -497.978563 (E_RNA)
where:
Base-Base interactions energy: -362.182
where: short stacking energy: -137.183
Base-Backbone interact. energy: -0.640
local terms energy: -135.230639
where:
bonds (distance) C4'-P energy: -27.329
bonds (distance) P-C4' energy: -21.035
flat angles C4'-P-C4' energy: -30.655
flat angles P-C4'-P energy: -16.178
tors. eta vs tors. theta energy: -40.033
Dist. restrs. and SS energy: 0.457 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.074 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 309
Temperature: 1.300000
Total energy: -507.035788 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.035788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.530762 (E_RNA)
where:
Base-Base interactions energy: -366.709
where: short stacking energy: -146.006
Base-Backbone interact. energy: -0.012
local terms energy: -140.809633
where:
bonds (distance) C4'-P energy: -21.682
bonds (distance) P-C4' energy: -24.678
flat angles C4'-P-C4' energy: -30.572
flat angles P-C4'-P energy: -19.475
tors. eta vs tors. theta energy: -44.402
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: 3
=====================================
Write number: 309
Temperature: 1.350000
Total energy: -446.057792 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -446.057792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -448.148996 (E_RNA)
where:
Base-Base interactions energy: -325.247
where: short stacking energy: -124.149
Base-Backbone interact. energy: 0.410
local terms energy: -123.311729
where:
bonds (distance) C4'-P energy: -19.907
bonds (distance) P-C4' energy: -22.039
flat angles C4'-P-C4' energy: -31.911
flat angles P-C4'-P energy: -16.059
tors. eta vs tors. theta energy: -33.396
Dist. restrs. and SS energy: 2.091 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 310
Temperature: 0.900000
Total energy: -561.681895 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.681895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.878335 (E_RNA)
where:
Base-Base interactions energy: -397.690
where: short stacking energy: -155.092
Base-Backbone interact. energy: -0.008
local terms energy: -165.239046
where:
bonds (distance) C4'-P energy: -29.970
bonds (distance) P-C4' energy: -31.633
flat angles C4'-P-C4' energy: -30.420
flat angles P-C4'-P energy: -23.875
tors. eta vs tors. theta energy: -49.341
Dist. restrs. and SS energy: 0.196 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.058 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 310
Temperature: 0.950000
Total energy: -553.065381 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.065381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.309673 (E_RNA)
where:
Base-Base interactions energy: -396.431
where: short stacking energy: -159.070
Base-Backbone interact. energy: -0.322
local terms energy: -156.556727
where:
bonds (distance) C4'-P energy: -21.084
bonds (distance) P-C4' energy: -28.282
flat angles C4'-P-C4' energy: -33.556
flat angles P-C4'-P energy: -23.807
tors. eta vs tors. theta energy: -49.828
Dist. restrs. and SS energy: 0.244 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 310
Temperature: 1.000000
Total energy: -550.638347 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.638347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.778113 (E_RNA)
where:
Base-Base interactions energy: -390.562
where: short stacking energy: -149.930
Base-Backbone interact. energy: -0.240
local terms energy: -159.976429
where:
bonds (distance) C4'-P energy: -27.528
bonds (distance) P-C4' energy: -33.155
flat angles C4'-P-C4' energy: -30.585
flat angles P-C4'-P energy: -18.806
tors. eta vs tors. theta energy: -49.902
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: 4
=====================================
Write number: 310
Temperature: 1.050000
Total energy: -549.178182 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.178182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.387697 (E_RNA)
where:
Base-Base interactions energy: -387.554
where: short stacking energy: -157.013
Base-Backbone interact. energy: -0.532
local terms energy: -161.302579
where:
bonds (distance) C4'-P energy: -29.378
bonds (distance) P-C4' energy: -29.379
flat angles C4'-P-C4' energy: -30.416
flat angles P-C4'-P energy: -25.091
tors. eta vs tors. theta energy: -47.038
Dist. restrs. and SS energy: 0.210 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 310
Temperature: 1.100000
Total energy: -523.036704 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.036704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.448007 (E_RNA)
where:
Base-Base interactions energy: -381.839
where: short stacking energy: -142.674
Base-Backbone interact. energy: -0.004
local terms energy: -141.604378
where:
bonds (distance) C4'-P energy: -24.062
bonds (distance) P-C4' energy: -31.543
flat angles C4'-P-C4' energy: -24.421
flat angles P-C4'-P energy: -13.834
tors. eta vs tors. theta energy: -47.744
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: 6, replica: 9
=====================================
Write number: 310
Temperature: 1.150000
Total energy: -521.466472 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.466472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.808730 (E_RNA)
where:
Base-Base interactions energy: -373.859
where: short stacking energy: -140.776
Base-Backbone interact. energy: -0.064
local terms energy: -147.884908
where:
bonds (distance) C4'-P energy: -21.204
bonds (distance) P-C4' energy: -31.160
flat angles C4'-P-C4' energy: -29.706
flat angles P-C4'-P energy: -19.344
tors. eta vs tors. theta energy: -46.471
Dist. restrs. and SS energy: 0.342 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 310
Temperature: 1.200000
Total energy: -522.674423 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.674423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.029825 (E_RNA)
where:
Base-Base interactions energy: -380.890
where: short stacking energy: -147.993
Base-Backbone interact. energy: -0.028
local terms energy: -142.112262
where:
bonds (distance) C4'-P energy: -22.866
bonds (distance) P-C4' energy: -23.637
flat angles C4'-P-C4' energy: -28.965
flat angles P-C4'-P energy: -22.052
tors. eta vs tors. theta energy: -44.592
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: 8
=====================================
Write number: 310
Temperature: 1.250000
Total energy: -491.741164 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -491.741164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -492.128559 (E_RNA)
where:
Base-Base interactions energy: -357.402
where: short stacking energy: -135.441
Base-Backbone interact. energy: -0.018
local terms energy: -134.708688
where:
bonds (distance) C4'-P energy: -24.385
bonds (distance) P-C4' energy: -21.329
flat angles C4'-P-C4' energy: -29.521
flat angles P-C4'-P energy: -14.734
tors. eta vs tors. theta energy: -44.740
Dist. restrs. and SS energy: 0.387 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 310
Temperature: 1.300000
Total energy: -514.920888 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.920888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.199302 (E_RNA)
where:
Base-Base interactions energy: -369.761
where: short stacking energy: -141.244
Base-Backbone interact. energy: -0.021
local terms energy: -145.417452
where:
bonds (distance) C4'-P energy: -19.635
bonds (distance) P-C4' energy: -27.222
flat angles C4'-P-C4' energy: -29.580
flat angles P-C4'-P energy: -23.119
tors. eta vs tors. theta energy: -45.862
Dist. restrs. and SS energy: 0.278 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 310
Temperature: 1.350000
Total energy: -419.720638 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -419.720638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -422.279309 (E_RNA)
where:
Base-Base interactions energy: -309.269
where: short stacking energy: -108.595
Base-Backbone interact. energy: 5.320
local terms energy: -118.329871
where:
bonds (distance) C4'-P energy: -26.316
bonds (distance) P-C4' energy: -28.381
flat angles C4'-P-C4' energy: -18.759
flat angles P-C4'-P energy: -15.081
tors. eta vs tors. theta energy: -29.793
Dist. restrs. and SS energy: 2.559 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 311
Temperature: 0.900000
Total energy: -555.036383 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.036383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.141283 (E_RNA)
where:
Base-Base interactions energy: -402.717
where: short stacking energy: -157.824
Base-Backbone interact. energy: -0.046
local terms energy: -153.641454
where:
bonds (distance) C4'-P energy: -23.725
bonds (distance) P-C4' energy: -28.852
flat angles C4'-P-C4' energy: -32.354
flat angles P-C4'-P energy: -24.372
tors. eta vs tors. theta energy: -44.338
Dist. restrs. and SS energy: 0.105 (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: 1
=====================================
Write number: 311
Temperature: 0.950000
Total energy: -551.331592 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.331592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.929194 (E_RNA)
where:
Base-Base interactions energy: -391.567
where: short stacking energy: -153.648
Base-Backbone interact. energy: -0.001
local terms energy: -160.361565
where:
bonds (distance) C4'-P energy: -29.181
bonds (distance) P-C4' energy: -25.167
flat angles C4'-P-C4' energy: -34.154
flat angles P-C4'-P energy: -25.992
tors. eta vs tors. theta energy: -45.867
Dist. restrs. and SS energy: 0.598 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 311
Temperature: 1.000000
Total energy: -543.031558 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.031558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.349171 (E_RNA)
where:
Base-Base interactions energy: -385.365
where: short stacking energy: -146.513
Base-Backbone interact. energy: -0.295
local terms energy: -157.688827
where:
bonds (distance) C4'-P energy: -24.099
bonds (distance) P-C4' energy: -29.231
flat angles C4'-P-C4' energy: -33.792
flat angles P-C4'-P energy: -24.901
tors. eta vs tors. theta energy: -45.667
Dist. restrs. and SS energy: 0.318 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 311
Temperature: 1.050000
Total energy: -536.035336 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.035336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.379145 (E_RNA)
where:
Base-Base interactions energy: -379.383
where: short stacking energy: -147.348
Base-Backbone interact. energy: -0.522
local terms energy: -156.474437
where:
bonds (distance) C4'-P energy: -25.855
bonds (distance) P-C4' energy: -27.779
flat angles C4'-P-C4' energy: -33.187
flat angles P-C4'-P energy: -22.334
tors. eta vs tors. theta energy: -47.319
Dist. restrs. and SS energy: 0.344 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 311
Temperature: 1.100000
Total energy: -531.234227 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.234227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.496915 (E_RNA)
where:
Base-Base interactions energy: -384.406
where: short stacking energy: -153.546
Base-Backbone interact. energy: -0.006
local terms energy: -147.085623
where:
bonds (distance) C4'-P energy: -26.535
bonds (distance) P-C4' energy: -22.462
flat angles C4'-P-C4' energy: -30.910
flat angles P-C4'-P energy: -22.692
tors. eta vs tors. theta energy: -44.486
Dist. restrs. and SS energy: 0.263 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 311
Temperature: 1.150000
Total energy: -505.546970 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.546970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.924535 (E_RNA)
where:
Base-Base interactions energy: -366.888
where: short stacking energy: -140.940
Base-Backbone interact. energy: -0.371
local terms energy: -138.665820
where:
bonds (distance) C4'-P energy: -16.808
bonds (distance) P-C4' energy: -27.808
flat angles C4'-P-C4' energy: -29.040
flat angles P-C4'-P energy: -19.420
tors. eta vs tors. theta energy: -45.591
Dist. restrs. and SS energy: 0.378 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 311
Temperature: 1.200000
Total energy: -521.436210 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.436210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.791531 (E_RNA)
where:
Base-Base interactions energy: -369.609
where: short stacking energy: -141.908
Base-Backbone interact. energy: -0.375
local terms energy: -152.808059
where:
bonds (distance) C4'-P energy: -26.450
bonds (distance) P-C4' energy: -27.491
flat angles C4'-P-C4' energy: -30.128
flat angles P-C4'-P energy: -24.109
tors. eta vs tors. theta energy: -44.629
Dist. restrs. and SS energy: 0.355 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 311
Temperature: 1.250000
Total energy: -508.046217 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.046217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.397466 (E_RNA)
where:
Base-Base interactions energy: -362.801
where: short stacking energy: -141.682
Base-Backbone interact. energy: -0.003
local terms energy: -146.590245
where:
bonds (distance) C4'-P energy: -28.312
bonds (distance) P-C4' energy: -24.729
flat angles C4'-P-C4' energy: -27.165
flat angles P-C4'-P energy: -24.674
tors. eta vs tors. theta energy: -41.711
Dist. restrs. and SS energy: 0.351 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.998 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 311
Temperature: 1.300000
Total energy: -499.387908 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.387908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.938642 (E_RNA)
where:
Base-Base interactions energy: -364.020
where: short stacking energy: -138.559
Base-Backbone interact. energy: -0.033
local terms energy: -135.999221
where:
bonds (distance) C4'-P energy: -18.664
bonds (distance) P-C4' energy: -25.376
flat angles C4'-P-C4' energy: -27.972
flat angles P-C4'-P energy: -21.581
tors. eta vs tors. theta energy: -42.407
Dist. restrs. and SS energy: 0.551 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.114 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 311
Temperature: 1.350000
Total energy: -412.176553 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -412.176553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -413.771547 (E_RNA)
where:
Base-Base interactions energy: -300.965
where: short stacking energy: -108.518
Base-Backbone interact. energy: 0.494
local terms energy: -113.300418
where:
bonds (distance) C4'-P energy: -23.225
bonds (distance) P-C4' energy: -25.015
flat angles C4'-P-C4' energy: -22.759
flat angles P-C4'-P energy: -13.578
tors. eta vs tors. theta energy: -28.722
Dist. restrs. and SS energy: 1.595 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 312
Temperature: 0.900000
Total energy: -561.714146 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.714146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.749125 (E_RNA)
where:
Base-Base interactions energy: -402.277
where: short stacking energy: -156.596
Base-Backbone interact. energy: -0.341
local terms energy: -159.256910
where:
bonds (distance) C4'-P energy: -29.869
bonds (distance) P-C4' energy: -31.212
flat angles C4'-P-C4' energy: -28.376
flat angles P-C4'-P energy: -22.401
tors. eta vs tors. theta energy: -47.399
Dist. restrs. and SS energy: 0.035 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.126 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 312
Temperature: 0.950000
Total energy: -556.695526 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.695526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.882806 (E_RNA)
where:
Base-Base interactions energy: -391.786
where: short stacking energy: -161.269
Base-Backbone interact. energy: -0.041
local terms energy: -165.055544
where:
bonds (distance) C4'-P energy: -25.134
bonds (distance) P-C4' energy: -28.223
flat angles C4'-P-C4' energy: -34.844
flat angles P-C4'-P energy: -25.644
tors. eta vs tors. theta energy: -51.212
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: 4
=====================================
Write number: 312
Temperature: 1.000000
Total energy: -549.918923 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.918923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.241791 (E_RNA)
where:
Base-Base interactions energy: -396.664
where: short stacking energy: -155.262
Base-Backbone interact. energy: -0.001
local terms energy: -153.576795
where:
bonds (distance) C4'-P energy: -19.784
bonds (distance) P-C4' energy: -28.019
flat angles C4'-P-C4' energy: -29.847
flat angles P-C4'-P energy: -27.464
tors. eta vs tors. theta energy: -48.464
Dist. restrs. and SS energy: 0.323 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 312
Temperature: 1.050000
Total energy: -536.724233 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.724233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.617690 (E_RNA)
where:
Base-Base interactions energy: -388.346
where: short stacking energy: -154.437
Base-Backbone interact. energy: -0.032
local terms energy: -149.239475
where:
bonds (distance) C4'-P energy: -24.384
bonds (distance) P-C4' energy: -23.906
flat angles C4'-P-C4' energy: -35.061
flat angles P-C4'-P energy: -21.325
tors. eta vs tors. theta energy: -44.564
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: 7
=====================================
Write number: 312
Temperature: 1.100000
Total energy: -516.886058 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.886058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.378481 (E_RNA)
where:
Base-Base interactions energy: -369.328
where: short stacking energy: -142.632
Base-Backbone interact. energy: -0.052
local terms energy: -147.998910
where:
bonds (distance) C4'-P energy: -22.029
bonds (distance) P-C4' energy: -33.249
flat angles C4'-P-C4' energy: -25.802
flat angles P-C4'-P energy: -21.708
tors. eta vs tors. theta energy: -45.211
Dist. restrs. and SS energy: 0.492 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 312
Temperature: 1.150000
Total energy: -529.985045 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.985045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.386983 (E_RNA)
where:
Base-Base interactions energy: -379.762
where: short stacking energy: -146.290
Base-Backbone interact. energy: -0.015
local terms energy: -150.610232
where:
bonds (distance) C4'-P energy: -19.364
bonds (distance) P-C4' energy: -29.526
flat angles C4'-P-C4' energy: -34.406
flat angles P-C4'-P energy: -20.578
tors. eta vs tors. theta energy: -46.736
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: 9
=====================================
Write number: 312
Temperature: 1.200000
Total energy: -519.911828 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.911828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.145637 (E_RNA)
where:
Base-Base interactions energy: -375.247
where: short stacking energy: -140.656
Base-Backbone interact. energy: -0.003
local terms energy: -144.895106
where:
bonds (distance) C4'-P energy: -26.007
bonds (distance) P-C4' energy: -25.216
flat angles C4'-P-C4' energy: -26.975
flat angles P-C4'-P energy: -20.792
tors. eta vs tors. theta energy: -45.905
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: 8, replica: 8
=====================================
Write number: 312
Temperature: 1.250000
Total energy: -503.321094 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.321094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.835276 (E_RNA)
where:
Base-Base interactions energy: -360.985
where: short stacking energy: -140.234
Base-Backbone interact. energy: 4.667
local terms energy: -147.517022
where:
bonds (distance) C4'-P energy: -26.131
bonds (distance) P-C4' energy: -25.399
flat angles C4'-P-C4' energy: -30.563
flat angles P-C4'-P energy: -19.594
tors. eta vs tors. theta energy: -45.830
Dist. restrs. and SS energy: 0.514 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 312
Temperature: 1.300000
Total energy: -497.667276 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -497.667276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -498.053927 (E_RNA)
where:
Base-Base interactions energy: -359.280
where: short stacking energy: -137.731
Base-Backbone interact. energy: -0.015
local terms energy: -139.976763
where:
bonds (distance) C4'-P energy: -25.374
bonds (distance) P-C4' energy: -26.164
flat angles C4'-P-C4' energy: -28.437
flat angles P-C4'-P energy: -16.194
tors. eta vs tors. theta energy: -43.808
Dist. restrs. and SS energy: 0.387 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.218 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 312
Temperature: 1.350000
Total energy: -444.040124 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -444.040124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -444.910681 (E_RNA)
where:
Base-Base interactions energy: -330.394
where: short stacking energy: -113.767
Base-Backbone interact. energy: 6.163
local terms energy: -120.679569
where:
bonds (distance) C4'-P energy: -29.493
bonds (distance) P-C4' energy: -23.865
flat angles C4'-P-C4' energy: -23.482
flat angles P-C4'-P energy: -16.667
tors. eta vs tors. theta energy: -27.172
Dist. restrs. and SS energy: 0.871 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 313
Temperature: 0.900000
Total energy: -558.235890 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.235890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.486789 (E_RNA)
where:
Base-Base interactions energy: -397.578
where: short stacking energy: -158.881
Base-Backbone interact. energy: -0.239
local terms energy: -161.876834
where:
bonds (distance) C4'-P energy: -30.062
bonds (distance) P-C4' energy: -24.938
flat angles C4'-P-C4' energy: -32.287
flat angles P-C4'-P energy: -23.662
tors. eta vs tors. theta energy: -50.929
Dist. restrs. and SS energy: 0.251 (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: 4
=====================================
Write number: 313
Temperature: 0.950000
Total energy: -565.183217 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.183217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.278360 (E_RNA)
where:
Base-Base interactions energy: -405.611
where: short stacking energy: -163.962
Base-Backbone interact. energy: -0.002
local terms energy: -159.750768
where:
bonds (distance) C4'-P energy: -24.007
bonds (distance) P-C4' energy: -30.283
flat angles C4'-P-C4' energy: -31.198
flat angles P-C4'-P energy: -24.739
tors. eta vs tors. theta energy: -49.523
Dist. restrs. and SS energy: 0.095 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.085 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 313
Temperature: 1.000000
Total energy: -550.764105 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.764105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.934562 (E_RNA)
where:
Base-Base interactions energy: -385.710
where: short stacking energy: -154.124
Base-Backbone interact. energy: -0.078
local terms energy: -165.146222
where:
bonds (distance) C4'-P energy: -27.725
bonds (distance) P-C4' energy: -32.902
flat angles C4'-P-C4' energy: -32.626
flat angles P-C4'-P energy: -24.270
tors. eta vs tors. theta energy: -47.623
Dist. restrs. and SS energy: 0.170 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 313
Temperature: 1.050000
Total energy: -544.906444 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.906444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.038727 (E_RNA)
where:
Base-Base interactions energy: -387.934
where: short stacking energy: -152.278
Base-Backbone interact. energy: -0.044
local terms energy: -157.060510
where:
bonds (distance) C4'-P energy: -23.718
bonds (distance) P-C4' energy: -29.397
flat angles C4'-P-C4' energy: -35.162
flat angles P-C4'-P energy: -23.935
tors. eta vs tors. theta energy: -44.848
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: 5, replica: 7
=====================================
Write number: 313
Temperature: 1.100000
Total energy: -524.335491 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.335491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.512367 (E_RNA)
where:
Base-Base interactions energy: -379.380
where: short stacking energy: -145.913
Base-Backbone interact. energy: -0.021
local terms energy: -145.112073
where:
bonds (distance) C4'-P energy: -22.551
bonds (distance) P-C4' energy: -24.800
flat angles C4'-P-C4' energy: -31.770
flat angles P-C4'-P energy: -19.200
tors. eta vs tors. theta energy: -46.791
Dist. restrs. and SS energy: 0.177 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 313
Temperature: 1.150000
Total energy: -524.536826 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.536826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.617939 (E_RNA)
where:
Base-Base interactions energy: -382.024
where: short stacking energy: -146.674
Base-Backbone interact. energy: -0.166
local terms energy: -142.427541
where:
bonds (distance) C4'-P energy: -23.354
bonds (distance) P-C4' energy: -22.705
flat angles C4'-P-C4' energy: -30.415
flat angles P-C4'-P energy: -20.936
tors. eta vs tors. theta energy: -45.017
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: 2
=====================================
Write number: 313
Temperature: 1.200000
Total energy: -521.389022 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.389022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.765240 (E_RNA)
where:
Base-Base interactions energy: -372.583
where: short stacking energy: -146.228
Base-Backbone interact. energy: -0.010
local terms energy: -149.644519
where:
bonds (distance) C4'-P energy: -26.371
bonds (distance) P-C4' energy: -22.699
flat angles C4'-P-C4' energy: -31.669
flat angles P-C4'-P energy: -20.272
tors. eta vs tors. theta energy: -48.634
Dist. restrs. and SS energy: 0.376 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.472 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 313
Temperature: 1.250000
Total energy: -509.008194 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.008194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.605167 (E_RNA)
where:
Base-Base interactions energy: -369.169
where: short stacking energy: -146.171
Base-Backbone interact. energy: -0.051
local terms energy: -144.416076
where:
bonds (distance) C4'-P energy: -19.519
bonds (distance) P-C4' energy: -27.788
flat angles C4'-P-C4' energy: -31.635
flat angles P-C4'-P energy: -17.923
tors. eta vs tors. theta energy: -47.551
Dist. restrs. and SS energy: 0.597 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 4.031 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 313
Temperature: 1.300000
Total energy: -508.801838 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.801838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.841806 (E_RNA)
where:
Base-Base interactions energy: -366.533
where: short stacking energy: -137.613
Base-Backbone interact. energy: -0.006
local terms energy: -143.831405
where:
bonds (distance) C4'-P energy: -21.597
bonds (distance) P-C4' energy: -24.102
flat angles C4'-P-C4' energy: -31.485
flat angles P-C4'-P energy: -20.873
tors. eta vs tors. theta energy: -45.774
Dist. restrs. and SS energy: 0.040 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.529 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 313
Temperature: 1.350000
Total energy: -446.701006 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -446.701006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -450.855078 (E_RNA)
where:
Base-Base interactions energy: -325.121
where: short stacking energy: -127.394
Base-Backbone interact. energy: 0.881
local terms energy: -126.614722
where:
bonds (distance) C4'-P energy: -24.392
bonds (distance) P-C4' energy: -18.504
flat angles C4'-P-C4' energy: -31.260
flat angles P-C4'-P energy: -17.741
tors. eta vs tors. theta energy: -34.719
Dist. restrs. and SS energy: 4.154 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 314
Temperature: 0.900000
Total energy: -568.520196 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -568.520196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -568.558195 (E_RNA)
where:
Base-Base interactions energy: -402.051
where: short stacking energy: -160.975
Base-Backbone interact. energy: -0.239
local terms energy: -166.267772
where:
bonds (distance) C4'-P energy: -28.371
bonds (distance) P-C4' energy: -29.934
flat angles C4'-P-C4' energy: -33.402
flat angles P-C4'-P energy: -26.428
tors. eta vs tors. theta energy: -48.133
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: 1
=====================================
Write number: 314
Temperature: 0.950000
Total energy: -554.450250 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.450250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.502167 (E_RNA)
where:
Base-Base interactions energy: -394.736
where: short stacking energy: -156.906
Base-Backbone interact. energy: -0.011
local terms energy: -160.661393
where:
bonds (distance) C4'-P energy: -25.271
bonds (distance) P-C4' energy: -29.218
flat angles C4'-P-C4' energy: -33.812
flat angles P-C4'-P energy: -24.383
tors. eta vs tors. theta energy: -47.976
Dist. restrs. and SS energy: 0.052 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.906 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 314
Temperature: 1.000000
Total energy: -542.581938 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.581938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.902150 (E_RNA)
where:
Base-Base interactions energy: -391.603
where: short stacking energy: -153.885
Base-Backbone interact. energy: -0.003
local terms energy: -151.297039
where:
bonds (distance) C4'-P energy: -25.548
bonds (distance) P-C4' energy: -28.059
flat angles C4'-P-C4' energy: -30.335
flat angles P-C4'-P energy: -20.509
tors. eta vs tors. theta energy: -46.846
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: 5
=====================================
Write number: 314
Temperature: 1.050000
Total energy: -535.932635 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.932635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.469389 (E_RNA)
where:
Base-Base interactions energy: -378.820
where: short stacking energy: -147.906
Base-Backbone interact. energy: -0.018
local terms energy: -157.630888
where:
bonds (distance) C4'-P energy: -28.277
bonds (distance) P-C4' energy: -30.989
flat angles C4'-P-C4' energy: -27.888
flat angles P-C4'-P energy: -24.724
tors. eta vs tors. theta energy: -45.754
Dist. restrs. and SS energy: 0.537 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 314
Temperature: 1.100000
Total energy: -526.888089 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.888089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.199979 (E_RNA)
where:
Base-Base interactions energy: -380.538
where: short stacking energy: -149.947
Base-Backbone interact. energy: -0.011
local terms energy: -147.797140
where:
bonds (distance) C4'-P energy: -25.392
bonds (distance) P-C4' energy: -25.155
flat angles C4'-P-C4' energy: -26.763
flat angles P-C4'-P energy: -23.708
tors. eta vs tors. theta energy: -46.779
Dist. restrs. and SS energy: 0.312 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.146 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 314
Temperature: 1.150000
Total energy: -541.382699 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.382699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.644281 (E_RNA)
where:
Base-Base interactions energy: -384.340
where: short stacking energy: -150.895
Base-Backbone interact. energy: -0.309
local terms energy: -157.504728
where:
bonds (distance) C4'-P energy: -24.016
bonds (distance) P-C4' energy: -26.532
flat angles C4'-P-C4' energy: -32.501
flat angles P-C4'-P energy: -21.771
tors. eta vs tors. theta energy: -52.684
Dist. restrs. and SS energy: 0.262 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.509 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 314
Temperature: 1.200000
Total energy: -507.258794 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.258794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.402441 (E_RNA)
where:
Base-Base interactions energy: -371.291
where: short stacking energy: -138.390
Base-Backbone interact. energy: -0.191
local terms energy: -136.844720
where:
bonds (distance) C4'-P energy: -17.972
bonds (distance) P-C4' energy: -27.377
flat angles C4'-P-C4' energy: -31.201
flat angles P-C4'-P energy: -19.167
tors. eta vs tors. theta energy: -41.128
Dist. restrs. and SS energy: 0.144 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.924 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 314
Temperature: 1.250000
Total energy: -501.161938 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.161938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.841001 (E_RNA)
where:
Base-Base interactions energy: -365.911
where: short stacking energy: -148.141
Base-Backbone interact. energy: -0.022
local terms energy: -135.908035
where:
bonds (distance) C4'-P energy: -25.549
bonds (distance) P-C4' energy: -24.245
flat angles C4'-P-C4' energy: -24.819
flat angles P-C4'-P energy: -16.647
tors. eta vs tors. theta energy: -44.649
Dist. restrs. and SS energy: 0.679 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 314
Temperature: 1.300000
Total energy: -492.871673 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -492.871673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -493.565542 (E_RNA)
where:
Base-Base interactions energy: -350.777
where: short stacking energy: -134.179
Base-Backbone interact. energy: -0.018
local terms energy: -142.770734
where:
bonds (distance) C4'-P energy: -27.344
bonds (distance) P-C4' energy: -24.838
flat angles C4'-P-C4' energy: -26.515
flat angles P-C4'-P energy: -21.423
tors. eta vs tors. theta energy: -42.651
Dist. restrs. and SS energy: 0.694 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 314
Temperature: 1.350000
Total energy: -414.893543 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -414.893543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -416.711495 (E_RNA)
where:
Base-Base interactions energy: -300.261
where: short stacking energy: -116.503
Base-Backbone interact. energy: 5.896
local terms energy: -122.346062
where:
bonds (distance) C4'-P energy: -26.339
bonds (distance) P-C4' energy: -17.809
flat angles C4'-P-C4' energy: -28.007
flat angles P-C4'-P energy: -15.625
tors. eta vs tors. theta energy: -34.566
Dist. restrs. and SS energy: 1.818 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 315
Temperature: 0.900000
Total energy: -558.656008 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.656008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.868460 (E_RNA)
where:
Base-Base interactions energy: -394.185
where: short stacking energy: -157.098
Base-Backbone interact. energy: 0.850
local terms energy: -165.532901
where:
bonds (distance) C4'-P energy: -26.783
bonds (distance) P-C4' energy: -29.557
flat angles C4'-P-C4' energy: -34.588
flat angles P-C4'-P energy: -25.798
tors. eta vs tors. theta energy: -48.807
Dist. restrs. and SS energy: 0.212 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 315
Temperature: 0.950000
Total energy: -561.110030 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.110030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.390605 (E_RNA)
where:
Base-Base interactions energy: -394.812
where: short stacking energy: -160.428
Base-Backbone interact. energy: -0.122
local terms energy: -166.457002
where:
bonds (distance) C4'-P energy: -30.129
bonds (distance) P-C4' energy: -29.961
flat angles C4'-P-C4' energy: -35.452
flat angles P-C4'-P energy: -22.595
tors. eta vs tors. theta energy: -48.320
Dist. restrs. and SS energy: 0.281 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 315
Temperature: 1.000000
Total energy: -546.252031 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.252031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.506804 (E_RNA)
where:
Base-Base interactions energy: -391.130
where: short stacking energy: -154.416
Base-Backbone interact. energy: -0.242
local terms energy: -155.135215
where:
bonds (distance) C4'-P energy: -31.734
bonds (distance) P-C4' energy: -26.646
flat angles C4'-P-C4' energy: -27.771
flat angles P-C4'-P energy: -22.937
tors. eta vs tors. theta energy: -46.048
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: 315
Temperature: 1.050000
Total energy: -536.711934 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.711934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.819558 (E_RNA)
where:
Base-Base interactions energy: -389.658
where: short stacking energy: -151.364
Base-Backbone interact. energy: -0.043
local terms energy: -147.118056
where:
bonds (distance) C4'-P energy: -25.314
bonds (distance) P-C4' energy: -22.929
flat angles C4'-P-C4' energy: -31.477
flat angles P-C4'-P energy: -20.984
tors. eta vs tors. theta energy: -46.413
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: 5
=====================================
Write number: 315
Temperature: 1.100000
Total energy: -540.941850 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.941850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.085484 (E_RNA)
where:
Base-Base interactions energy: -384.154
where: short stacking energy: -154.311
Base-Backbone interact. energy: -0.001
local terms energy: -157.064707
where:
bonds (distance) C4'-P energy: -25.056
bonds (distance) P-C4' energy: -27.370
flat angles C4'-P-C4' energy: -31.381
flat angles P-C4'-P energy: -24.951
tors. eta vs tors. theta energy: -48.307
Dist. restrs. and SS energy: 0.144 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.133 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 315
Temperature: 1.150000
Total energy: -543.162929 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.162929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.592857 (E_RNA)
where:
Base-Base interactions energy: -389.227
where: short stacking energy: -157.135
Base-Backbone interact. energy: -0.291
local terms energy: -154.075002
where:
bonds (distance) C4'-P energy: -21.743
bonds (distance) P-C4' energy: -25.689
flat angles C4'-P-C4' energy: -34.472
flat angles P-C4'-P energy: -24.918
tors. eta vs tors. theta energy: -47.253
Dist. restrs. and SS energy: 0.430 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 315
Temperature: 1.200000
Total energy: -513.586796 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.586796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.904013 (E_RNA)
where:
Base-Base interactions energy: -370.063
where: short stacking energy: -144.353
Base-Backbone interact. energy: -0.290
local terms energy: -143.812735
where:
bonds (distance) C4'-P energy: -28.161
bonds (distance) P-C4' energy: -23.277
flat angles C4'-P-C4' energy: -27.571
flat angles P-C4'-P energy: -19.373
tors. eta vs tors. theta energy: -45.431
Dist. restrs. and SS energy: 0.317 (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: 2
=====================================
Write number: 315
Temperature: 1.250000
Total energy: -507.306683 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.306683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.537379 (E_RNA)
where:
Base-Base interactions energy: -370.208
where: short stacking energy: -137.587
Base-Backbone interact. energy: -0.078
local terms energy: -138.053966
where:
bonds (distance) C4'-P energy: -21.344
bonds (distance) P-C4' energy: -22.332
flat angles C4'-P-C4' energy: -29.950
flat angles P-C4'-P energy: -20.715
tors. eta vs tors. theta energy: -43.713
Dist. restrs. and SS energy: 0.231 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.802 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 315
Temperature: 1.300000
Total energy: -505.263893 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.263893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.542254 (E_RNA)
where:
Base-Base interactions energy: -374.515
where: short stacking energy: -146.486
Base-Backbone interact. energy: -0.194
local terms energy: -130.890126
where:
bonds (distance) C4'-P energy: -27.044
bonds (distance) P-C4' energy: -11.774
flat angles C4'-P-C4' energy: -24.873
flat angles P-C4'-P energy: -22.555
tors. eta vs tors. theta energy: -44.643
Dist. restrs. and SS energy: 0.278 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.057 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 315
Temperature: 1.350000
Total energy: -404.713763 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -404.713763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -406.207661 (E_RNA)
where:
Base-Base interactions energy: -295.593
where: short stacking energy: -111.667
Base-Backbone interact. energy: 0.370
local terms energy: -110.984008
where:
bonds (distance) C4'-P energy: -20.532
bonds (distance) P-C4' energy: -27.252
flat angles C4'-P-C4' energy: -19.868
flat angles P-C4'-P energy: -15.560
tors. eta vs tors. theta energy: -27.772
Dist. restrs. and SS energy: 1.494 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 316
Temperature: 0.900000
Total energy: -566.565404 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -566.565404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -566.746670 (E_RNA)
where:
Base-Base interactions energy: -400.138
where: short stacking energy: -156.502
Base-Backbone interact. energy: -0.124
local terms energy: -167.453881
where:
bonds (distance) C4'-P energy: -29.150
bonds (distance) P-C4' energy: -32.315
flat angles C4'-P-C4' energy: -34.596
flat angles P-C4'-P energy: -20.433
tors. eta vs tors. theta energy: -50.961
Dist. restrs. and SS energy: 0.181 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.969 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 316
Temperature: 0.950000
Total energy: -552.073509 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.073509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.308297 (E_RNA)
where:
Base-Base interactions energy: -397.078
where: short stacking energy: -155.579
Base-Backbone interact. energy: -0.006
local terms energy: -155.225105
where:
bonds (distance) C4'-P energy: -26.983
bonds (distance) P-C4' energy: -28.590
flat angles C4'-P-C4' energy: -28.401
flat angles P-C4'-P energy: -24.388
tors. eta vs tors. theta energy: -46.863
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: 7
=====================================
Write number: 316
Temperature: 1.000000
Total energy: -539.360374 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.360374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.522216 (E_RNA)
where:
Base-Base interactions energy: -393.904
where: short stacking energy: -149.846
Base-Backbone interact. energy: -0.049
local terms energy: -145.569263
where:
bonds (distance) C4'-P energy: -30.106
bonds (distance) P-C4' energy: -18.958
flat angles C4'-P-C4' energy: -29.249
flat angles P-C4'-P energy: -20.922
tors. eta vs tors. theta energy: -46.334
Dist. restrs. and SS energy: 0.162 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 316
Temperature: 1.050000
Total energy: -536.877473 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.877473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.065473 (E_RNA)
where:
Base-Base interactions energy: -389.333
where: short stacking energy: -151.764
Base-Backbone interact. energy: -0.011
local terms energy: -147.978866
where:
bonds (distance) C4'-P energy: -21.104
bonds (distance) P-C4' energy: -27.609
flat angles C4'-P-C4' energy: -31.760
flat angles P-C4'-P energy: -22.342
tors. eta vs tors. theta energy: -45.164
Dist. restrs. and SS energy: 0.188 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.258 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 316
Temperature: 1.100000
Total energy: -532.939673 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.939673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.131821 (E_RNA)
where:
Base-Base interactions energy: -380.832
where: short stacking energy: -145.937
Base-Backbone interact. energy: 0.323
local terms energy: -152.814552
where:
bonds (distance) C4'-P energy: -24.933
bonds (distance) P-C4' energy: -26.932
flat angles C4'-P-C4' energy: -30.906
flat angles P-C4'-P energy: -20.663
tors. eta vs tors. theta energy: -49.381
Dist. restrs. and SS energy: 0.192 (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: 5
=====================================
Write number: 316
Temperature: 1.150000
Total energy: -520.147523 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.147523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.551547 (E_RNA)
where:
Base-Base interactions energy: -370.728
where: short stacking energy: -142.159
Base-Backbone interact. energy: -0.021
local terms energy: -149.802846
where:
bonds (distance) C4'-P energy: -24.412
bonds (distance) P-C4' energy: -26.169
flat angles C4'-P-C4' energy: -30.942
flat angles P-C4'-P energy: -23.716
tors. eta vs tors. theta energy: -44.564
Dist. restrs. and SS energy: 0.404 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 316
Temperature: 1.200000
Total energy: -501.782426 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.782426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.306979 (E_RNA)
where:
Base-Base interactions energy: -351.656
where: short stacking energy: -136.019
Base-Backbone interact. energy: -0.226
local terms energy: -150.620663
where:
bonds (distance) C4'-P energy: -28.193
bonds (distance) P-C4' energy: -28.448
flat angles C4'-P-C4' energy: -29.015
flat angles P-C4'-P energy: -21.501
tors. eta vs tors. theta energy: -43.463
Dist. restrs. and SS energy: 0.525 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.196 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 316
Temperature: 1.250000
Total energy: -508.790764 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.790764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.572928 (E_RNA)
where:
Base-Base interactions energy: -356.993
where: short stacking energy: -139.365
Base-Backbone interact. energy: -0.406
local terms energy: -152.174028
where:
bonds (distance) C4'-P energy: -29.291
bonds (distance) P-C4' energy: -30.385
flat angles C4'-P-C4' energy: -31.331
flat angles P-C4'-P energy: -17.588
tors. eta vs tors. theta energy: -43.580
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: 8
=====================================
Write number: 316
Temperature: 1.300000
Total energy: -488.652036 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -488.652036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -489.109125 (E_RNA)
where:
Base-Base interactions energy: -357.735
where: short stacking energy: -132.866
Base-Backbone interact. energy: 1.369
local terms energy: -132.742431
where:
bonds (distance) C4'-P energy: -22.571
bonds (distance) P-C4' energy: -24.337
flat angles C4'-P-C4' energy: -26.589
flat angles P-C4'-P energy: -15.572
tors. eta vs tors. theta energy: -43.674
Dist. restrs. and SS energy: 0.457 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 316
Temperature: 1.350000
Total energy: -410.984850 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -410.984850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -415.993226 (E_RNA)
where:
Base-Base interactions energy: -302.148
where: short stacking energy: -110.087
Base-Backbone interact. energy: -0.561
local terms energy: -113.284553
where:
bonds (distance) C4'-P energy: -19.251
bonds (distance) P-C4' energy: -24.081
flat angles C4'-P-C4' energy: -20.893
flat angles P-C4'-P energy: -19.487
tors. eta vs tors. theta energy: -29.573
Dist. restrs. and SS energy: 5.008 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 317
Temperature: 0.900000
Total energy: -568.418493 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -568.418493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -568.734697 (E_RNA)
where:
Base-Base interactions energy: -399.461
where: short stacking energy: -162.046
Base-Backbone interact. energy: -0.002
local terms energy: -169.271709
where:
bonds (distance) C4'-P energy: -31.846
bonds (distance) P-C4' energy: -26.937
flat angles C4'-P-C4' energy: -35.544
flat angles P-C4'-P energy: -24.854
tors. eta vs tors. theta energy: -50.090
Dist. restrs. and SS energy: 0.316 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 317
Temperature: 0.950000
Total energy: -547.941424 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.941424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.984820 (E_RNA)
where:
Base-Base interactions energy: -391.674
where: short stacking energy: -151.441
Base-Backbone interact. energy: -0.158
local terms energy: -156.152627
where:
bonds (distance) C4'-P energy: -28.077
bonds (distance) P-C4' energy: -25.307
flat angles C4'-P-C4' energy: -31.513
flat angles P-C4'-P energy: -23.717
tors. eta vs tors. theta energy: -47.539
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: 7
=====================================
Write number: 317
Temperature: 1.000000
Total energy: -544.192314 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.192314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.373770 (E_RNA)
where:
Base-Base interactions energy: -389.245
where: short stacking energy: -144.302
Base-Backbone interact. energy: -0.137
local terms energy: -154.991662
where:
bonds (distance) C4'-P energy: -19.953
bonds (distance) P-C4' energy: -29.569
flat angles C4'-P-C4' energy: -33.275
flat angles P-C4'-P energy: -23.311
tors. eta vs tors. theta energy: -48.883
Dist. restrs. and SS energy: 0.181 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 317
Temperature: 1.050000
Total energy: -528.031959 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.031959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.061047 (E_RNA)
where:
Base-Base interactions energy: -379.937
where: short stacking energy: -151.102
Base-Backbone interact. energy: -0.098
local terms energy: -149.155013
where:
bonds (distance) C4'-P energy: -23.171
bonds (distance) P-C4' energy: -23.105
flat angles C4'-P-C4' energy: -31.136
flat angles P-C4'-P energy: -25.622
tors. eta vs tors. theta energy: -46.121
Dist. restrs. and SS energy: 0.029 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.129 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 317
Temperature: 1.100000
Total energy: -534.543756 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.543756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.805868 (E_RNA)
where:
Base-Base interactions energy: -387.911
where: short stacking energy: -151.028
Base-Backbone interact. energy: -0.006
local terms energy: -148.872233
where:
bonds (distance) C4'-P energy: -28.389
bonds (distance) P-C4' energy: -22.458
flat angles C4'-P-C4' energy: -32.598
flat angles P-C4'-P energy: -17.890
tors. eta vs tors. theta energy: -47.537
Dist. restrs. and SS energy: 0.262 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.983 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 317
Temperature: 1.150000
Total energy: -531.393364 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.393364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.571169 (E_RNA)
where:
Base-Base interactions energy: -378.315
where: short stacking energy: -146.189
Base-Backbone interact. energy: -0.004
local terms energy: -153.252284
where:
bonds (distance) C4'-P energy: -28.586
bonds (distance) P-C4' energy: -25.072
flat angles C4'-P-C4' energy: -28.152
flat angles P-C4'-P energy: -26.185
tors. eta vs tors. theta energy: -45.258
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: 6
=====================================
Write number: 317
Temperature: 1.200000
Total energy: -518.588254 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.588254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.890245 (E_RNA)
where:
Base-Base interactions energy: -369.883
where: short stacking energy: -147.161
Base-Backbone interact. energy: 0.452
local terms energy: -150.563169
where:
bonds (distance) C4'-P energy: -22.312
bonds (distance) P-C4' energy: -30.997
flat angles C4'-P-C4' energy: -24.924
flat angles P-C4'-P energy: -24.722
tors. eta vs tors. theta energy: -47.609
Dist. restrs. and SS energy: 0.302 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.104 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 317
Temperature: 1.250000
Total energy: -515.435095 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.435095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.616679 (E_RNA)
where:
Base-Base interactions energy: -380.456
where: short stacking energy: -144.113
Base-Backbone interact. energy: -0.002
local terms energy: -135.158902
where:
bonds (distance) C4'-P energy: -22.989
bonds (distance) P-C4' energy: -20.087
flat angles C4'-P-C4' energy: -27.484
flat angles P-C4'-P energy: -20.871
tors. eta vs tors. theta energy: -43.728
Dist. restrs. and SS energy: 0.182 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 317
Temperature: 1.300000
Total energy: -506.332449 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.332449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.707008 (E_RNA)
where:
Base-Base interactions energy: -371.728
where: short stacking energy: -142.503
Base-Backbone interact. energy: -0.254
local terms energy: -135.752335
where:
bonds (distance) C4'-P energy: -17.776
bonds (distance) P-C4' energy: -18.374
flat angles C4'-P-C4' energy: -30.616
flat angles P-C4'-P energy: -21.823
tors. eta vs tors. theta energy: -47.164
Dist. restrs. and SS energy: 0.375 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.027 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 317
Temperature: 1.350000
Total energy: -415.617031 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -415.617031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -421.196590 (E_RNA)
where:
Base-Base interactions energy: -304.124
where: short stacking energy: -111.879
Base-Backbone interact. energy: -1.364
local terms energy: -115.708384
where:
bonds (distance) C4'-P energy: -26.238
bonds (distance) P-C4' energy: -15.522
flat angles C4'-P-C4' energy: -23.319
flat angles P-C4'-P energy: -19.893
tors. eta vs tors. theta energy: -30.735
Dist. restrs. and SS energy: 5.580 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 318
Temperature: 0.900000
Total energy: -556.123499 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.123499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.181350 (E_RNA)
where:
Base-Base interactions energy: -392.789
where: short stacking energy: -160.010
Base-Backbone interact. energy: -0.169
local terms energy: -163.222718
where:
bonds (distance) C4'-P energy: -29.486
bonds (distance) P-C4' energy: -26.258
flat angles C4'-P-C4' energy: -31.474
flat angles P-C4'-P energy: -25.266
tors. eta vs tors. theta energy: -50.739
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: 4
=====================================
Write number: 318
Temperature: 0.950000
Total energy: -556.838265 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.838265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.465881 (E_RNA)
where:
Base-Base interactions energy: -391.053
where: short stacking energy: -159.010
Base-Backbone interact. energy: -0.005
local terms energy: -166.408007
where:
bonds (distance) C4'-P energy: -31.150
bonds (distance) P-C4' energy: -29.006
flat angles C4'-P-C4' energy: -33.787
flat angles P-C4'-P energy: -25.743
tors. eta vs tors. theta energy: -46.722
Dist. restrs. and SS energy: 0.628 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 318
Temperature: 1.000000
Total energy: -541.899425 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.899425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.335248 (E_RNA)
where:
Base-Base interactions energy: -395.300
where: short stacking energy: -158.686
Base-Backbone interact. energy: -0.009
local terms energy: -147.026614
where:
bonds (distance) C4'-P energy: -22.961
bonds (distance) P-C4' energy: -20.617
flat angles C4'-P-C4' energy: -31.054
flat angles P-C4'-P energy: -21.468
tors. eta vs tors. theta energy: -50.927
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: 1
=====================================
Write number: 318
Temperature: 1.050000
Total energy: -530.226190 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.226190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.492517 (E_RNA)
where:
Base-Base interactions energy: -386.488
where: short stacking energy: -148.549
Base-Backbone interact. energy: -0.416
local terms energy: -143.588315
where:
bonds (distance) C4'-P energy: -27.102
bonds (distance) P-C4' energy: -18.475
flat angles C4'-P-C4' energy: -30.560
flat angles P-C4'-P energy: -17.842
tors. eta vs tors. theta energy: -49.608
Dist. restrs. and SS energy: 0.266 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 318
Temperature: 1.100000
Total energy: -531.361174 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.361174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.807403 (E_RNA)
where:
Base-Base interactions energy: -372.220
where: short stacking energy: -146.127
Base-Backbone interact. energy: -0.006
local terms energy: -159.791563
where:
bonds (distance) C4'-P energy: -29.927
bonds (distance) P-C4' energy: -30.695
flat angles C4'-P-C4' energy: -30.847
flat angles P-C4'-P energy: -24.865
tors. eta vs tors. theta energy: -43.457
Dist. restrs. and SS energy: 0.446 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.210 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 318
Temperature: 1.150000
Total energy: -525.042615 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.042615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.437238 (E_RNA)
where:
Base-Base interactions energy: -372.800
where: short stacking energy: -146.529
Base-Backbone interact. energy: -0.008
local terms energy: -152.796965
where:
bonds (distance) C4'-P energy: -24.035
bonds (distance) P-C4' energy: -26.394
flat angles C4'-P-C4' energy: -32.901
flat angles P-C4'-P energy: -21.749
tors. eta vs tors. theta energy: -47.718
Dist. restrs. and SS energy: 0.395 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.167 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 318
Temperature: 1.200000
Total energy: -519.437418 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.437418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.675739 (E_RNA)
where:
Base-Base interactions energy: -381.263
where: short stacking energy: -145.080
Base-Backbone interact. energy: 0.045
local terms energy: -139.096748
where:
bonds (distance) C4'-P energy: -22.437
bonds (distance) P-C4' energy: -21.321
flat angles C4'-P-C4' energy: -30.788
flat angles P-C4'-P energy: -16.571
tors. eta vs tors. theta energy: -47.979
Dist. restrs. and SS energy: 0.238 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.638 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 318
Temperature: 1.250000
Total energy: -512.566703 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.566703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.062473 (E_RNA)
where:
Base-Base interactions energy: -369.561
where: short stacking energy: -141.328
Base-Backbone interact. energy: -0.007
local terms energy: -143.494123
where:
bonds (distance) C4'-P energy: -28.159
bonds (distance) P-C4' energy: -21.128
flat angles C4'-P-C4' energy: -26.688
flat angles P-C4'-P energy: -20.410
tors. eta vs tors. theta energy: -47.109
Dist. restrs. and SS energy: 0.496 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 318
Temperature: 1.300000
Total energy: -499.204645 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.204645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.947862 (E_RNA)
where:
Base-Base interactions energy: -356.746
where: short stacking energy: -137.114
Base-Backbone interact. energy: 1.169
local terms energy: -144.370447
where:
bonds (distance) C4'-P energy: -19.267
bonds (distance) P-C4' energy: -27.566
flat angles C4'-P-C4' energy: -29.732
flat angles P-C4'-P energy: -23.853
tors. eta vs tors. theta energy: -43.953
Dist. restrs. and SS energy: 0.743 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 318
Temperature: 1.350000
Total energy: -433.994965 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -433.994965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -437.891886 (E_RNA)
where:
Base-Base interactions energy: -308.249
where: short stacking energy: -116.423
Base-Backbone interact. energy: -0.919
local terms energy: -128.723637
where:
bonds (distance) C4'-P energy: -26.465
bonds (distance) P-C4' energy: -26.586
flat angles C4'-P-C4' energy: -25.579
flat angles P-C4'-P energy: -18.476
tors. eta vs tors. theta energy: -31.618
Dist. restrs. and SS energy: 3.897 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 319
Temperature: 0.900000
Total energy: -552.734331 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.734331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.877898 (E_RNA)
where:
Base-Base interactions energy: -394.827
where: short stacking energy: -154.145
Base-Backbone interact. energy: -0.001
local terms energy: -158.050190
where:
bonds (distance) C4'-P energy: -23.445
bonds (distance) P-C4' energy: -29.970
flat angles C4'-P-C4' energy: -32.687
flat angles P-C4'-P energy: -23.243
tors. eta vs tors. theta energy: -48.705
Dist. restrs. and SS energy: 0.144 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 319
Temperature: 0.950000
Total energy: -557.173377 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.173377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.479062 (E_RNA)
where:
Base-Base interactions energy: -401.130
where: short stacking energy: -158.392
Base-Backbone interact. energy: -0.230
local terms energy: -156.119686
where:
bonds (distance) C4'-P energy: -26.349
bonds (distance) P-C4' energy: -28.155
flat angles C4'-P-C4' energy: -32.181
flat angles P-C4'-P energy: -24.151
tors. eta vs tors. theta energy: -45.283
Dist. restrs. and SS energy: 0.306 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 319
Temperature: 1.000000
Total energy: -547.773280 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.773280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.073980 (E_RNA)
where:
Base-Base interactions energy: -385.846
where: short stacking energy: -153.554
Base-Backbone interact. energy: -0.096
local terms energy: -162.132389
where:
bonds (distance) C4'-P energy: -27.071
bonds (distance) P-C4' energy: -27.935
flat angles C4'-P-C4' energy: -34.382
flat angles P-C4'-P energy: -22.387
tors. eta vs tors. theta energy: -50.357
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: 5
=====================================
Write number: 319
Temperature: 1.050000
Total energy: -534.302633 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.302633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.505206 (E_RNA)
where:
Base-Base interactions energy: -384.700
where: short stacking energy: -144.036
Base-Backbone interact. energy: -0.023
local terms energy: -149.781958
where:
bonds (distance) C4'-P energy: -20.424
bonds (distance) P-C4' energy: -33.092
flat angles C4'-P-C4' energy: -29.723
flat angles P-C4'-P energy: -22.117
tors. eta vs tors. theta energy: -44.427
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: 1
=====================================
Write number: 319
Temperature: 1.100000
Total energy: -538.082017 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.082017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.284348 (E_RNA)
where:
Base-Base interactions energy: -391.353
where: short stacking energy: -153.085
Base-Backbone interact. energy: -0.002
local terms energy: -148.292275
where:
bonds (distance) C4'-P energy: -21.816
bonds (distance) P-C4' energy: -26.211
flat angles C4'-P-C4' energy: -31.682
flat angles P-C4'-P energy: -22.195
tors. eta vs tors. theta energy: -46.388
Dist. restrs. and SS energy: 0.202 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.363 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 319
Temperature: 1.150000
Total energy: -520.623217 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.623217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.900708 (E_RNA)
where:
Base-Base interactions energy: -369.612
where: short stacking energy: -141.311
Base-Backbone interact. energy: -0.001
local terms energy: -151.287515
where:
bonds (distance) C4'-P energy: -26.292
bonds (distance) P-C4' energy: -31.747
flat angles C4'-P-C4' energy: -29.629
flat angles P-C4'-P energy: -16.691
tors. eta vs tors. theta energy: -46.929
Dist. restrs. and SS energy: 0.277 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 319
Temperature: 1.200000
Total energy: -517.272750 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.272750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.417242 (E_RNA)
where:
Base-Base interactions energy: -370.671
where: short stacking energy: -141.937
Base-Backbone interact. energy: 0.326
local terms energy: -148.009031
where:
bonds (distance) C4'-P energy: -20.678
bonds (distance) P-C4' energy: -27.267
flat angles C4'-P-C4' energy: -33.219
flat angles P-C4'-P energy: -21.914
tors. eta vs tors. theta energy: -44.932
Dist. restrs. and SS energy: 0.144 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.937 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 319
Temperature: 1.250000
Total energy: -514.701177 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.701177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.976201 (E_RNA)
where:
Base-Base interactions energy: -372.142
where: short stacking energy: -148.235
Base-Backbone interact. energy: 0.013
local terms energy: -142.847544
where:
bonds (distance) C4'-P energy: -26.162
bonds (distance) P-C4' energy: -26.419
flat angles C4'-P-C4' energy: -28.915
flat angles P-C4'-P energy: -15.838
tors. eta vs tors. theta energy: -45.514
Dist. restrs. and SS energy: 0.275 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 319
Temperature: 1.300000
Total energy: -482.999352 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -482.999352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -483.699576 (E_RNA)
where:
Base-Base interactions energy: -353.343
where: short stacking energy: -133.472
Base-Backbone interact. energy: -0.043
local terms energy: -130.314068
where:
bonds (distance) C4'-P energy: -20.622
bonds (distance) P-C4' energy: -22.429
flat angles C4'-P-C4' energy: -25.351
flat angles P-C4'-P energy: -20.925
tors. eta vs tors. theta energy: -40.988
Dist. restrs. and SS energy: 0.700 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 319
Temperature: 1.350000
Total energy: -400.739584 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -400.739584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -405.419956 (E_RNA)
where:
Base-Base interactions energy: -288.638
where: short stacking energy: -121.210
Base-Backbone interact. energy: -0.950
local terms energy: -116.329327
where:
bonds (distance) C4'-P energy: -16.467
bonds (distance) P-C4' energy: -24.946
flat angles C4'-P-C4' energy: -27.549
flat angles P-C4'-P energy: -19.389
tors. eta vs tors. theta energy: -27.978
Dist. restrs. and SS energy: 4.680 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.498 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 320
Temperature: 0.900000
Total energy: -562.350958 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.350958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.584718 (E_RNA)
where:
Base-Base interactions energy: -400.241
where: short stacking energy: -154.015
Base-Backbone interact. energy: -0.006
local terms energy: -162.337738
where:
bonds (distance) C4'-P energy: -24.267
bonds (distance) P-C4' energy: -30.005
flat angles C4'-P-C4' energy: -31.815
flat angles P-C4'-P energy: -25.324
tors. eta vs tors. theta energy: -50.927
Dist. restrs. and SS energy: 0.234 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 320
Temperature: 0.950000
Total energy: -552.351880 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.351880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.645356 (E_RNA)
where:
Base-Base interactions energy: -390.407
where: short stacking energy: -155.203
Base-Backbone interact. energy: -0.055
local terms energy: -162.183353
where:
bonds (distance) C4'-P energy: -30.268
bonds (distance) P-C4' energy: -29.308
flat angles C4'-P-C4' energy: -32.678
flat angles P-C4'-P energy: -20.752
tors. eta vs tors. theta energy: -49.177
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: 3, replica: 5
=====================================
Write number: 320
Temperature: 1.000000
Total energy: -539.155535 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.155535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.325675 (E_RNA)
where:
Base-Base interactions energy: -386.006
where: short stacking energy: -153.133
Base-Backbone interact. energy: -0.001
local terms energy: -153.318391
where:
bonds (distance) C4'-P energy: -23.988
bonds (distance) P-C4' energy: -29.523
flat angles C4'-P-C4' energy: -26.196
flat angles P-C4'-P energy: -25.941
tors. eta vs tors. theta energy: -47.670
Dist. restrs. and SS energy: 0.170 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 320
Temperature: 1.050000
Total energy: -545.853642 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.853642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.362857 (E_RNA)
where:
Base-Base interactions energy: -389.548
where: short stacking energy: -154.073
Base-Backbone interact. energy: -0.007
local terms energy: -156.807944
where:
bonds (distance) C4'-P energy: -25.268
bonds (distance) P-C4' energy: -33.020
flat angles C4'-P-C4' energy: -31.734
flat angles P-C4'-P energy: -19.893
tors. eta vs tors. theta energy: -46.893
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: 9
=====================================
Write number: 320
Temperature: 1.100000
Total energy: -530.261835 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.261835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.375987 (E_RNA)
where:
Base-Base interactions energy: -374.150
where: short stacking energy: -138.646
Base-Backbone interact. energy: -0.001
local terms energy: -156.702629
where:
bonds (distance) C4'-P energy: -24.926
bonds (distance) P-C4' energy: -32.731
flat angles C4'-P-C4' energy: -32.434
flat angles P-C4'-P energy: -17.639
tors. eta vs tors. theta energy: -48.972
Dist. restrs. and SS energy: 0.114 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.478 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 320
Temperature: 1.150000
Total energy: -527.362735 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.362735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.904754 (E_RNA)
where:
Base-Base interactions energy: -378.989
where: short stacking energy: -146.933
Base-Backbone interact. energy: -0.127
local terms energy: -149.335926
where:
bonds (distance) C4'-P energy: -25.249
bonds (distance) P-C4' energy: -29.706
flat angles C4'-P-C4' energy: -29.049
flat angles P-C4'-P energy: -16.819
tors. eta vs tors. theta energy: -48.514
Dist. restrs. and SS energy: 0.542 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.547 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 320
Temperature: 1.200000
Total energy: -514.205612 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.205612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.169889 (E_RNA)
where:
Base-Base interactions energy: -357.184
where: short stacking energy: -143.594
Base-Backbone interact. energy: -0.008
local terms energy: -158.082816
where:
bonds (distance) C4'-P energy: -29.522
bonds (distance) P-C4' energy: -30.712
flat angles C4'-P-C4' energy: -28.757
flat angles P-C4'-P energy: -20.428
tors. eta vs tors. theta energy: -48.664
Dist. restrs. and SS energy: 0.964 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.105 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 320
Temperature: 1.250000
Total energy: -511.403156 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.403156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.642627 (E_RNA)
where:
Base-Base interactions energy: -370.528
where: short stacking energy: -140.372
Base-Backbone interact. energy: -0.019
local terms energy: -141.095990
where:
bonds (distance) C4'-P energy: -24.383
bonds (distance) P-C4' energy: -22.226
flat angles C4'-P-C4' energy: -32.091
flat angles P-C4'-P energy: -18.458
tors. eta vs tors. theta energy: -43.938
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: 320
Temperature: 1.300000
Total energy: -490.193032 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -490.193032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -491.094283 (E_RNA)
where:
Base-Base interactions energy: -356.766
where: short stacking energy: -133.816
Base-Backbone interact. energy: -0.479
local terms energy: -134.144564
where:
bonds (distance) C4'-P energy: -19.350
bonds (distance) P-C4' energy: -25.726
flat angles C4'-P-C4' energy: -24.395
flat angles P-C4'-P energy: -18.444
tors. eta vs tors. theta energy: -46.230
Dist. restrs. and SS energy: 0.901 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.296 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 320
Temperature: 1.350000
Total energy: -368.287517 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -368.287517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -375.224326 (E_RNA)
where:
Base-Base interactions energy: -273.383
where: short stacking energy: -98.263
Base-Backbone interact. energy: -0.837
local terms energy: -101.005085
where:
bonds (distance) C4'-P energy: -20.848
bonds (distance) P-C4' energy: -17.479
flat angles C4'-P-C4' energy: -23.042
flat angles P-C4'-P energy: -13.851
tors. eta vs tors. theta energy: -25.785
Dist. restrs. and SS energy: 6.937 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 321
Temperature: 0.900000
Total energy: -558.756906 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.756906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.860549 (E_RNA)
where:
Base-Base interactions energy: -402.525
where: short stacking energy: -157.323
Base-Backbone interact. energy: -0.018
local terms energy: -156.568897
where:
bonds (distance) C4'-P energy: -23.037
bonds (distance) P-C4' energy: -28.751
flat angles C4'-P-C4' energy: -33.224
flat angles P-C4'-P energy: -24.120
tors. eta vs tors. theta energy: -47.438
Dist. restrs. and SS energy: 0.104 (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: 5
=====================================
Write number: 321
Temperature: 0.950000
Total energy: -553.793864 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.793864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.099175 (E_RNA)
where:
Base-Base interactions energy: -391.488
where: short stacking energy: -151.692
Base-Backbone interact. energy: -0.001
local terms energy: -162.610400
where:
bonds (distance) C4'-P energy: -29.828
bonds (distance) P-C4' energy: -29.285
flat angles C4'-P-C4' energy: -31.456
flat angles P-C4'-P energy: -24.607
tors. eta vs tors. theta energy: -47.434
Dist. restrs. and SS energy: 0.305 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 321
Temperature: 1.000000
Total energy: -526.769588 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.769588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.267284 (E_RNA)
where:
Base-Base interactions energy: -375.361
where: short stacking energy: -144.509
Base-Backbone interact. energy: -0.635
local terms energy: -151.761730
where:
bonds (distance) C4'-P energy: -29.038
bonds (distance) P-C4' energy: -26.333
flat angles C4'-P-C4' energy: -29.596
flat angles P-C4'-P energy: -21.286
tors. eta vs tors. theta energy: -45.510
Dist. restrs. and SS energy: 0.498 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.490 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 321
Temperature: 1.050000
Total energy: -524.353100 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.353100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.440306 (E_RNA)
where:
Base-Base interactions energy: -375.524
where: short stacking energy: -142.749
Base-Backbone interact. energy: -0.092
local terms energy: -148.823929
where:
bonds (distance) C4'-P energy: -23.220
bonds (distance) P-C4' energy: -25.528
flat angles C4'-P-C4' energy: -28.807
flat angles P-C4'-P energy: -26.352
tors. eta vs tors. theta energy: -44.917
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: 321
Temperature: 1.100000
Total energy: -530.855199 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.855199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.934942 (E_RNA)
where:
Base-Base interactions energy: -384.903
where: short stacking energy: -145.734
Base-Backbone interact. energy: -0.002
local terms energy: -146.030366
where:
bonds (distance) C4'-P energy: -24.195
bonds (distance) P-C4' energy: -26.561
flat angles C4'-P-C4' energy: -26.438
flat angles P-C4'-P energy: -24.313
tors. eta vs tors. theta energy: -44.524
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: 6, replica: 6
=====================================
Write number: 321
Temperature: 1.150000
Total energy: -533.575911 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.575911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.170849 (E_RNA)
where:
Base-Base interactions energy: -381.782
where: short stacking energy: -154.414
Base-Backbone interact. energy: -0.661
local terms energy: -151.728230
where:
bonds (distance) C4'-P energy: -26.005
bonds (distance) P-C4' energy: -24.306
flat angles C4'-P-C4' energy: -30.357
flat angles P-C4'-P energy: -22.456
tors. eta vs tors. theta energy: -48.605
Dist. restrs. and SS energy: 0.595 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 321
Temperature: 1.200000
Total energy: -523.396522 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.396522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.572952 (E_RNA)
where:
Base-Base interactions energy: -380.317
where: short stacking energy: -140.194
Base-Backbone interact. energy: -0.022
local terms energy: -143.979726
where:
bonds (distance) C4'-P energy: -23.428
bonds (distance) P-C4' energy: -20.967
flat angles C4'-P-C4' energy: -29.700
flat angles P-C4'-P energy: -20.645
tors. eta vs tors. theta energy: -49.239
Dist. restrs. and SS energy: 0.176 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.746 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 321
Temperature: 1.250000
Total energy: -500.280459 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.280459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.582031 (E_RNA)
where:
Base-Base interactions energy: -361.795
where: short stacking energy: -140.351
Base-Backbone interact. energy: -0.019
local terms energy: -139.094915
where:
bonds (distance) C4'-P energy: -22.941
bonds (distance) P-C4' energy: -23.374
flat angles C4'-P-C4' energy: -28.830
flat angles P-C4'-P energy: -19.912
tors. eta vs tors. theta energy: -44.039
Dist. restrs. and SS energy: 0.302 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.326 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 321
Temperature: 1.300000
Total energy: -506.221570 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.221570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.629867 (E_RNA)
where:
Base-Base interactions energy: -367.616
where: short stacking energy: -140.973
Base-Backbone interact. energy: -0.003
local terms energy: -139.011248
where:
bonds (distance) C4'-P energy: -15.226
bonds (distance) P-C4' energy: -28.085
flat angles C4'-P-C4' energy: -27.066
flat angles P-C4'-P energy: -21.161
tors. eta vs tors. theta energy: -47.473
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: 3
=====================================
Write number: 321
Temperature: 1.350000
Total energy: -370.410771 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -370.410771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -382.298916 (E_RNA)
where:
Base-Base interactions energy: -262.904
where: short stacking energy: -102.494
Base-Backbone interact. energy: -0.579
local terms energy: -118.815860
where:
bonds (distance) C4'-P energy: -29.824
bonds (distance) P-C4' energy: -22.090
flat angles C4'-P-C4' energy: -28.282
flat angles P-C4'-P energy: -14.482
tors. eta vs tors. theta energy: -24.138
Dist. restrs. and SS energy: 11.888 (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: 5
=====================================
Write number: 322
Temperature: 0.900000
Total energy: -553.290552 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.290552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.672991 (E_RNA)
where:
Base-Base interactions energy: -394.100
where: short stacking energy: -156.189
Base-Backbone interact. energy: -0.245
local terms energy: -159.327767
where:
bonds (distance) C4'-P energy: -23.779
bonds (distance) P-C4' energy: -29.289
flat angles C4'-P-C4' energy: -33.393
flat angles P-C4'-P energy: -23.589
tors. eta vs tors. theta energy: -49.277
Dist. restrs. and SS energy: 0.382 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 322
Temperature: 0.950000
Total energy: -552.916913 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.916913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.171693 (E_RNA)
where:
Base-Base interactions energy: -395.227
where: short stacking energy: -156.423
Base-Backbone interact. energy: -0.003
local terms energy: -158.146380
where:
bonds (distance) C4'-P energy: -18.601
bonds (distance) P-C4' energy: -28.727
flat angles C4'-P-C4' energy: -34.793
flat angles P-C4'-P energy: -26.045
tors. eta vs tors. theta energy: -49.981
Dist. restrs. and SS energy: 0.255 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.205 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 322
Temperature: 1.000000
Total energy: -538.159142 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.159142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.436620 (E_RNA)
where:
Base-Base interactions energy: -393.536
where: short stacking energy: -158.613
Base-Backbone interact. energy: -0.017
local terms energy: -145.652844
where:
bonds (distance) C4'-P energy: -24.463
bonds (distance) P-C4' energy: -23.133
flat angles C4'-P-C4' energy: -26.174
flat angles P-C4'-P energy: -25.875
tors. eta vs tors. theta energy: -46.007
Dist. restrs. and SS energy: 0.277 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.769 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 322
Temperature: 1.050000
Total energy: -535.959234 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.959234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.155271 (E_RNA)
where:
Base-Base interactions energy: -386.594
where: short stacking energy: -150.328
Base-Backbone interact. energy: -0.022
local terms energy: -150.263752
where:
bonds (distance) C4'-P energy: -28.229
bonds (distance) P-C4' energy: -23.955
flat angles C4'-P-C4' energy: -32.317
flat angles P-C4'-P energy: -21.742
tors. eta vs tors. theta energy: -44.020
Dist. restrs. and SS energy: 0.196 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.724 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 322
Temperature: 1.100000
Total energy: -526.978469 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.978469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.365622 (E_RNA)
where:
Base-Base interactions energy: -382.127
where: short stacking energy: -151.236
Base-Backbone interact. energy: -0.002
local terms energy: -145.236780
where:
bonds (distance) C4'-P energy: -25.620
bonds (distance) P-C4' energy: -23.582
flat angles C4'-P-C4' energy: -28.715
flat angles P-C4'-P energy: -21.807
tors. eta vs tors. theta energy: -45.512
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: 6
=====================================
Write number: 322
Temperature: 1.150000
Total energy: -512.222057 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.222057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.798261 (E_RNA)
where:
Base-Base interactions energy: -363.912
where: short stacking energy: -132.089
Base-Backbone interact. energy: -0.001
local terms energy: -150.920497
where:
bonds (distance) C4'-P energy: -29.832
bonds (distance) P-C4' energy: -27.523
flat angles C4'-P-C4' energy: -30.281
flat angles P-C4'-P energy: -20.395
tors. eta vs tors. theta energy: -42.889
Dist. restrs. and SS energy: 0.576 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.035 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 322
Temperature: 1.200000
Total energy: -517.485364 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.485364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.889706 (E_RNA)
where:
Base-Base interactions energy: -372.638
where: short stacking energy: -152.138
Base-Backbone interact. energy: -0.003
local terms energy: -147.529182
where:
bonds (distance) C4'-P energy: -27.205
bonds (distance) P-C4' energy: -26.011
flat angles C4'-P-C4' energy: -29.410
flat angles P-C4'-P energy: -19.510
tors. eta vs tors. theta energy: -45.394
Dist. restrs. and SS energy: 0.404 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.281 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 322
Temperature: 1.250000
Total energy: -504.513913 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.513913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.829245 (E_RNA)
where:
Base-Base interactions energy: -373.667
where: short stacking energy: -141.311
Base-Backbone interact. energy: -0.625
local terms energy: -131.156549
where:
bonds (distance) C4'-P energy: -11.726
bonds (distance) P-C4' energy: -23.141
flat angles C4'-P-C4' energy: -27.903
flat angles P-C4'-P energy: -23.764
tors. eta vs tors. theta energy: -44.623
Dist. restrs. and SS energy: 0.315 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.620 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 322
Temperature: 1.300000
Total energy: -491.803314 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -491.803314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -492.094208 (E_RNA)
where:
Base-Base interactions energy: -359.555
where: short stacking energy: -138.494
Base-Backbone interact. energy: -0.003
local terms energy: -132.536120
where:
bonds (distance) C4'-P energy: -18.782
bonds (distance) P-C4' energy: -25.981
flat angles C4'-P-C4' energy: -27.711
flat angles P-C4'-P energy: -18.438
tors. eta vs tors. theta energy: -41.624
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: 10, replica: 3
=====================================
Write number: 322
Temperature: 1.350000
Total energy: -397.419427 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -397.419427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -401.043173 (E_RNA)
where:
Base-Base interactions energy: -304.045
where: short stacking energy: -109.840
Base-Backbone interact. energy: -0.178
local terms energy: -96.819980
where:
bonds (distance) C4'-P energy: -16.141
bonds (distance) P-C4' energy: -18.634
flat angles C4'-P-C4' energy: -16.059
flat angles P-C4'-P energy: -17.557
tors. eta vs tors. theta energy: -28.430
Dist. restrs. and SS energy: 3.624 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 323
Temperature: 0.900000
Total energy: -568.067375 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -568.067375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -568.124817 (E_RNA)
where:
Base-Base interactions energy: -396.042
where: short stacking energy: -156.165
Base-Backbone interact. energy: -0.046
local terms energy: -172.036736
where:
bonds (distance) C4'-P energy: -28.602
bonds (distance) P-C4' energy: -34.584
flat angles C4'-P-C4' energy: -32.525
flat angles P-C4'-P energy: -25.428
tors. eta vs tors. theta energy: -50.899
Dist. restrs. and SS energy: 0.057 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 323
Temperature: 0.950000
Total energy: -550.815919 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.815919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.873359 (E_RNA)
where:
Base-Base interactions energy: -400.172
where: short stacking energy: -158.369
Base-Backbone interact. energy: -0.002
local terms energy: -150.699724
where:
bonds (distance) C4'-P energy: -22.707
bonds (distance) P-C4' energy: -20.282
flat angles C4'-P-C4' energy: -32.476
flat angles P-C4'-P energy: -25.670
tors. eta vs tors. theta energy: -49.565
Dist. restrs. and SS energy: 0.057 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 323
Temperature: 1.000000
Total energy: -551.956450 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.956450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.155259 (E_RNA)
where:
Base-Base interactions energy: -388.796
where: short stacking energy: -155.145
Base-Backbone interact. energy: -0.005
local terms energy: -164.003332
where:
bonds (distance) C4'-P energy: -26.927
bonds (distance) P-C4' energy: -29.565
flat angles C4'-P-C4' energy: -34.954
flat angles P-C4'-P energy: -24.681
tors. eta vs tors. theta energy: -47.876
Dist. restrs. and SS energy: 0.199 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.649 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 323
Temperature: 1.050000
Total energy: -536.060441 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.060441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.475752 (E_RNA)
where:
Base-Base interactions energy: -387.090
where: short stacking energy: -158.819
Base-Backbone interact. energy: -0.693
local terms energy: -149.115368
where:
bonds (distance) C4'-P energy: -26.801
bonds (distance) P-C4' energy: -25.388
flat angles C4'-P-C4' energy: -32.949
flat angles P-C4'-P energy: -18.048
tors. eta vs tors. theta energy: -45.929
Dist. restrs. and SS energy: 0.415 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.423 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 323
Temperature: 1.100000
Total energy: -514.719745 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.719745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.815193 (E_RNA)
where:
Base-Base interactions energy: -383.313
where: short stacking energy: -142.790
Base-Backbone interact. energy: -0.052
local terms energy: -132.404414
where:
bonds (distance) C4'-P energy: -15.949
bonds (distance) P-C4' energy: -24.666
flat angles C4'-P-C4' energy: -27.377
flat angles P-C4'-P energy: -23.477
tors. eta vs tors. theta energy: -40.936
Dist. restrs. and SS energy: 0.095 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.954 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 323
Temperature: 1.150000
Total energy: -500.134423 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.134423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.886149 (E_RNA)
where:
Base-Base interactions energy: -369.472
where: short stacking energy: -144.025
Base-Backbone interact. energy: -0.110
local terms energy: -133.770713
where:
bonds (distance) C4'-P energy: -14.059
bonds (distance) P-C4' energy: -25.603
flat angles C4'-P-C4' energy: -26.440
flat angles P-C4'-P energy: -20.547
tors. eta vs tors. theta energy: -47.122
Dist. restrs. and SS energy: 0.752 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.467 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 323
Temperature: 1.200000
Total energy: -515.841948 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.841948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.227806 (E_RNA)
where:
Base-Base interactions energy: -371.602
where: short stacking energy: -148.664
Base-Backbone interact. energy: -0.024
local terms energy: -144.658895
where:
bonds (distance) C4'-P energy: -22.349
bonds (distance) P-C4' energy: -21.022
flat angles C4'-P-C4' energy: -31.908
flat angles P-C4'-P energy: -19.648
tors. eta vs tors. theta energy: -49.732
Dist. restrs. and SS energy: 0.386 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.057 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 323
Temperature: 1.250000
Total energy: -516.867462 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.867462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.315623 (E_RNA)
where:
Base-Base interactions energy: -380.821
where: short stacking energy: -148.537
Base-Backbone interact. energy: -0.160
local terms energy: -136.833563
where:
bonds (distance) C4'-P energy: -18.458
bonds (distance) P-C4' energy: -22.109
flat angles C4'-P-C4' energy: -29.788
flat angles P-C4'-P energy: -22.443
tors. eta vs tors. theta energy: -44.035
Dist. restrs. and SS energy: 0.448 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.499 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 323
Temperature: 1.300000
Total energy: -487.255023 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -487.255023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -487.828137 (E_RNA)
where:
Base-Base interactions energy: -360.244
where: short stacking energy: -135.878
Base-Backbone interact. energy: -0.172
local terms energy: -127.412482
where:
bonds (distance) C4'-P energy: -22.348
bonds (distance) P-C4' energy: -19.626
flat angles C4'-P-C4' energy: -20.567
flat angles P-C4'-P energy: -19.807
tors. eta vs tors. theta energy: -45.065
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: 3
=====================================
Write number: 323
Temperature: 1.350000
Total energy: -428.927204 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -428.927204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -431.490063 (E_RNA)
where:
Base-Base interactions energy: -320.248
where: short stacking energy: -117.289
Base-Backbone interact. energy: 5.078
local terms energy: -116.319792
where:
bonds (distance) C4'-P energy: -17.464
bonds (distance) P-C4' energy: -19.991
flat angles C4'-P-C4' energy: -31.324
flat angles P-C4'-P energy: -16.708
tors. eta vs tors. theta energy: -30.832
Dist. restrs. and SS energy: 2.563 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 324
Temperature: 0.900000
Total energy: -567.097164 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -567.097164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -567.293475 (E_RNA)
where:
Base-Base interactions energy: -403.697
where: short stacking energy: -159.801
Base-Backbone interact. energy: -0.005
local terms energy: -163.840787
where:
bonds (distance) C4'-P energy: -32.378
bonds (distance) P-C4' energy: -28.283
flat angles C4'-P-C4' energy: -31.110
flat angles P-C4'-P energy: -21.838
tors. eta vs tors. theta energy: -50.232
Dist. restrs. and SS energy: 0.196 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.249 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 324
Temperature: 0.950000
Total energy: -548.519485 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.519485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.632578 (E_RNA)
where:
Base-Base interactions energy: -392.397
where: short stacking energy: -151.805
Base-Backbone interact. energy: -0.045
local terms energy: -156.190104
where:
bonds (distance) C4'-P energy: -23.972
bonds (distance) P-C4' energy: -32.223
flat angles C4'-P-C4' energy: -26.461
flat angles P-C4'-P energy: -24.075
tors. eta vs tors. theta energy: -49.461
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: 4
=====================================
Write number: 324
Temperature: 1.000000
Total energy: -540.991112 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.991112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.052510 (E_RNA)
where:
Base-Base interactions energy: -394.516
where: short stacking energy: -154.930
Base-Backbone interact. energy: -0.003
local terms energy: -146.534201
where:
bonds (distance) C4'-P energy: -14.963
bonds (distance) P-C4' energy: -33.150
flat angles C4'-P-C4' energy: -32.318
flat angles P-C4'-P energy: -22.635
tors. eta vs tors. theta energy: -43.468
Dist. restrs. and SS energy: 0.061 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 324
Temperature: 1.050000
Total energy: -542.160209 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.160209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.700250 (E_RNA)
where:
Base-Base interactions energy: -391.507
where: short stacking energy: -155.933
Base-Backbone interact. energy: -0.006
local terms energy: -151.496657
where:
bonds (distance) C4'-P energy: -20.848
bonds (distance) P-C4' energy: -26.977
flat angles C4'-P-C4' energy: -33.044
flat angles P-C4'-P energy: -22.412
tors. eta vs tors. theta energy: -48.215
Dist. restrs. and SS energy: 0.540 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.309 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 324
Temperature: 1.100000
Total energy: -532.085116 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.085116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.524352 (E_RNA)
where:
Base-Base interactions energy: -382.899
where: short stacking energy: -155.602
Base-Backbone interact. energy: -0.219
local terms energy: -149.406522
where:
bonds (distance) C4'-P energy: -24.709
bonds (distance) P-C4' energy: -30.831
flat angles C4'-P-C4' energy: -29.613
flat angles P-C4'-P energy: -16.699
tors. eta vs tors. theta energy: -47.555
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: 9
=====================================
Write number: 324
Temperature: 1.150000
Total energy: -508.006731 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.006731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.908678 (E_RNA)
where:
Base-Base interactions energy: -367.435
where: short stacking energy: -142.282
Base-Backbone interact. energy: -0.100
local terms energy: -142.369756
where:
bonds (distance) C4'-P energy: -19.410
bonds (distance) P-C4' energy: -26.690
flat angles C4'-P-C4' energy: -29.933
flat angles P-C4'-P energy: -26.736
tors. eta vs tors. theta energy: -39.601
Dist. restrs. and SS energy: 0.902 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.996 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 324
Temperature: 1.200000
Total energy: -495.758522 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -495.758522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -495.967531 (E_RNA)
where:
Base-Base interactions energy: -358.443
where: short stacking energy: -132.488
Base-Backbone interact. energy: -0.012
local terms energy: -138.434023
where:
bonds (distance) C4'-P energy: -19.681
bonds (distance) P-C4' energy: -20.969
flat angles C4'-P-C4' energy: -29.883
flat angles P-C4'-P energy: -22.687
tors. eta vs tors. theta energy: -45.213
Dist. restrs. and SS energy: 0.209 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.922 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 324
Temperature: 1.250000
Total energy: -527.225868 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.225868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.526555 (E_RNA)
where:
Base-Base interactions energy: -381.614
where: short stacking energy: -150.972
Base-Backbone interact. energy: -0.165
local terms energy: -145.792132
where:
bonds (distance) C4'-P energy: -20.501
bonds (distance) P-C4' energy: -27.418
flat angles C4'-P-C4' energy: -31.033
flat angles P-C4'-P energy: -20.994
tors. eta vs tors. theta energy: -45.846
Dist. restrs. and SS energy: 0.301 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.045 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 324
Temperature: 1.300000
Total energy: -501.557435 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.557435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.978509 (E_RNA)
where:
Base-Base interactions energy: -360.413
where: short stacking energy: -134.793
Base-Backbone interact. energy: -0.001
local terms energy: -142.579032
where:
bonds (distance) C4'-P energy: -18.550
bonds (distance) P-C4' energy: -26.690
flat angles C4'-P-C4' energy: -26.941
flat angles P-C4'-P energy: -25.570
tors. eta vs tors. theta energy: -44.828
Dist. restrs. and SS energy: 0.421 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.015 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 324
Temperature: 1.350000
Total energy: -442.987768 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -442.987768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -444.724470 (E_RNA)
where:
Base-Base interactions energy: -323.960
where: short stacking energy: -125.197
Base-Backbone interact. energy: 0.747
local terms energy: -121.512125
where:
bonds (distance) C4'-P energy: -18.675
bonds (distance) P-C4' energy: -23.304
flat angles C4'-P-C4' energy: -22.947
flat angles P-C4'-P energy: -20.341
tors. eta vs tors. theta energy: -36.245
Dist. restrs. and SS energy: 1.737 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 325
Temperature: 0.900000
Total energy: -563.492211 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.492211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.716840 (E_RNA)
where:
Base-Base interactions energy: -394.121
where: short stacking energy: -161.543
Base-Backbone interact. energy: -0.575
local terms energy: -169.021245
where:
bonds (distance) C4'-P energy: -29.879
bonds (distance) P-C4' energy: -33.687
flat angles C4'-P-C4' energy: -34.304
flat angles P-C4'-P energy: -22.361
tors. eta vs tors. theta energy: -48.789
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: 5
=====================================
Write number: 325
Temperature: 0.950000
Total energy: -548.612719 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.612719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.005270 (E_RNA)
where:
Base-Base interactions energy: -393.976
where: short stacking energy: -151.693
Base-Backbone interact. energy: -0.280
local terms energy: -154.748981
where:
bonds (distance) C4'-P energy: -29.301
bonds (distance) P-C4' energy: -28.355
flat angles C4'-P-C4' energy: -34.536
flat angles P-C4'-P energy: -18.460
tors. eta vs tors. theta energy: -44.098
Dist. restrs. and SS energy: 0.393 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 325
Temperature: 1.000000
Total energy: -546.469398 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.469398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.526692 (E_RNA)
where:
Base-Base interactions energy: -389.900
where: short stacking energy: -160.372
Base-Backbone interact. energy: -0.001
local terms energy: -156.625863
where:
bonds (distance) C4'-P energy: -28.132
bonds (distance) P-C4' energy: -27.266
flat angles C4'-P-C4' energy: -31.143
flat angles P-C4'-P energy: -21.758
tors. eta vs tors. theta energy: -48.327
Dist. restrs. and SS energy: 0.057 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 325
Temperature: 1.050000
Total energy: -537.926954 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.926954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.315417 (E_RNA)
where:
Base-Base interactions energy: -382.367
where: short stacking energy: -148.887
Base-Backbone interact. energy: -0.057
local terms energy: -155.890590
where:
bonds (distance) C4'-P energy: -25.401
bonds (distance) P-C4' energy: -23.965
flat angles C4'-P-C4' energy: -31.287
flat angles P-C4'-P energy: -25.574
tors. eta vs tors. theta energy: -49.664
Dist. restrs. and SS energy: 0.388 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 325
Temperature: 1.100000
Total energy: -535.465708 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.465708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.759144 (E_RNA)
where:
Base-Base interactions energy: -382.870
where: short stacking energy: -159.230
Base-Backbone interact. energy: -0.011
local terms energy: -154.085674
where:
bonds (distance) C4'-P energy: -23.159
bonds (distance) P-C4' energy: -25.958
flat angles C4'-P-C4' energy: -32.787
flat angles P-C4'-P energy: -23.092
tors. eta vs tors. theta energy: -49.090
Dist. restrs. and SS energy: 0.293 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.208 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 325
Temperature: 1.150000
Total energy: -512.296304 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.296304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.419800 (E_RNA)
where:
Base-Base interactions energy: -373.372
where: short stacking energy: -147.377
Base-Backbone interact. energy: -0.282
local terms energy: -138.776374
where:
bonds (distance) C4'-P energy: -19.855
bonds (distance) P-C4' energy: -19.599
flat angles C4'-P-C4' energy: -33.610
flat angles P-C4'-P energy: -21.677
tors. eta vs tors. theta energy: -44.036
Dist. restrs. and SS energy: 0.123 (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: 9
=====================================
Write number: 325
Temperature: 1.200000
Total energy: -496.837359 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -496.837359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -497.644443 (E_RNA)
where:
Base-Base interactions energy: -356.142
where: short stacking energy: -136.419
Base-Backbone interact. energy: -0.115
local terms energy: -141.387225
where:
bonds (distance) C4'-P energy: -25.420
bonds (distance) P-C4' energy: -28.180
flat angles C4'-P-C4' energy: -26.705
flat angles P-C4'-P energy: -19.572
tors. eta vs tors. theta energy: -41.510
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: 8, replica: 1
=====================================
Write number: 325
Temperature: 1.250000
Total energy: -502.670317 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.670317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.871406 (E_RNA)
where:
Base-Base interactions energy: -367.970
where: short stacking energy: -135.293
Base-Backbone interact. energy: 1.499
local terms energy: -137.143192
where:
bonds (distance) C4'-P energy: -24.198
bonds (distance) P-C4' energy: -20.266
flat angles C4'-P-C4' energy: -26.708
flat angles P-C4'-P energy: -19.403
tors. eta vs tors. theta energy: -46.568
Dist. restrs. and SS energy: 0.201 (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: 325
Temperature: 1.300000
Total energy: -493.775599 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -493.775599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -494.674891 (E_RNA)
where:
Base-Base interactions energy: -348.003
where: short stacking energy: -135.819
Base-Backbone interact. energy: -0.363
local terms energy: -147.393981
where:
bonds (distance) C4'-P energy: -31.550
bonds (distance) P-C4' energy: -26.483
flat angles C4'-P-C4' energy: -28.599
flat angles P-C4'-P energy: -17.064
tors. eta vs tors. theta energy: -43.698
Dist. restrs. and SS energy: 0.899 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.084 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 325
Temperature: 1.350000
Total energy: -435.752048 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -435.752048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -439.717565 (E_RNA)
where:
Base-Base interactions energy: -311.597
where: short stacking energy: -114.017
Base-Backbone interact. energy: -0.080
local terms energy: -128.040660
where:
bonds (distance) C4'-P energy: -24.772
bonds (distance) P-C4' energy: -24.520
flat angles C4'-P-C4' energy: -23.257
flat angles P-C4'-P energy: -23.834
tors. eta vs tors. theta energy: -31.657
Dist. restrs. and SS energy: 3.966 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 326
Temperature: 0.900000
Total energy: -562.898436 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.898436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.010269 (E_RNA)
where:
Base-Base interactions energy: -401.202
where: short stacking energy: -161.091
Base-Backbone interact. energy: -0.002
local terms energy: -163.576269
where:
bonds (distance) C4'-P energy: -23.948
bonds (distance) P-C4' energy: -29.842
flat angles C4'-P-C4' energy: -33.071
flat angles P-C4'-P energy: -25.131
tors. eta vs tors. theta energy: -51.585
Dist. restrs. and SS energy: 0.112 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.770 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 326
Temperature: 0.950000
Total energy: -563.457181 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.457181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.557838 (E_RNA)
where:
Base-Base interactions energy: -408.999
where: short stacking energy: -165.088
Base-Backbone interact. energy: -0.709
local terms energy: -154.067211
where:
bonds (distance) C4'-P energy: -21.880
bonds (distance) P-C4' energy: -23.944
flat angles C4'-P-C4' energy: -30.831
flat angles P-C4'-P energy: -26.610
tors. eta vs tors. theta energy: -50.802
Dist. restrs. and SS energy: 0.101 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.217 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 326
Temperature: 1.000000
Total energy: -543.892733 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.892733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.342563 (E_RNA)
where:
Base-Base interactions energy: -382.868
where: short stacking energy: -152.370
Base-Backbone interact. energy: -0.001
local terms energy: -162.084055
where:
bonds (distance) C4'-P energy: -27.137
bonds (distance) P-C4' energy: -31.328
flat angles C4'-P-C4' energy: -31.010
flat angles P-C4'-P energy: -22.656
tors. eta vs tors. theta energy: -49.953
Dist. restrs. and SS energy: 0.450 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.610 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 326
Temperature: 1.050000
Total energy: -537.307129 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.307129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.369237 (E_RNA)
where:
Base-Base interactions energy: -380.589
where: short stacking energy: -145.207
Base-Backbone interact. energy: -0.015
local terms energy: -156.764780
where:
bonds (distance) C4'-P energy: -31.554
bonds (distance) P-C4' energy: -29.488
flat angles C4'-P-C4' energy: -30.332
flat angles P-C4'-P energy: -19.484
tors. eta vs tors. theta energy: -45.907
Dist. restrs. and SS energy: 0.062 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 326
Temperature: 1.100000
Total energy: -525.734221 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.734221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.961913 (E_RNA)
where:
Base-Base interactions energy: -376.220
where: short stacking energy: -142.013
Base-Backbone interact. energy: -0.282
local terms energy: -150.223670
where:
bonds (distance) C4'-P energy: -27.958
bonds (distance) P-C4' energy: -24.237
flat angles C4'-P-C4' energy: -29.370
flat angles P-C4'-P energy: -22.118
tors. eta vs tors. theta energy: -46.541
Dist. restrs. and SS energy: 0.228 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.764 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 326
Temperature: 1.150000
Total energy: -510.118084 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.118084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.260470 (E_RNA)
where:
Base-Base interactions energy: -371.615
where: short stacking energy: -140.802
Base-Backbone interact. energy: -0.120
local terms energy: -138.525036
where:
bonds (distance) C4'-P energy: -23.586
bonds (distance) P-C4' energy: -24.272
flat angles C4'-P-C4' energy: -28.896
flat angles P-C4'-P energy: -19.790
tors. eta vs tors. theta energy: -41.982
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: 1
=====================================
Write number: 326
Temperature: 1.200000
Total energy: -517.983320 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.983320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.304297 (E_RNA)
where:
Base-Base interactions energy: -367.254
where: short stacking energy: -139.642
Base-Backbone interact. energy: -0.007
local terms energy: -154.075653
where:
bonds (distance) C4'-P energy: -20.175
bonds (distance) P-C4' energy: -31.171
flat angles C4'-P-C4' energy: -29.572
flat angles P-C4'-P energy: -25.254
tors. eta vs tors. theta energy: -47.903
Dist. restrs. and SS energy: 0.321 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.032 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 326
Temperature: 1.250000
Total energy: -496.020167 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -496.020167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -496.346977 (E_RNA)
where:
Base-Base interactions energy: -355.971
where: short stacking energy: -133.548
Base-Backbone interact. energy: -0.003
local terms energy: -142.096711
where:
bonds (distance) C4'-P energy: -21.363
bonds (distance) P-C4' energy: -28.975
flat angles C4'-P-C4' energy: -23.486
flat angles P-C4'-P energy: -22.809
tors. eta vs tors. theta energy: -45.464
Dist. restrs. and SS energy: 0.327 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.724 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 326
Temperature: 1.300000
Total energy: -488.391043 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -488.391043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -488.673848 (E_RNA)
where:
Base-Base interactions energy: -347.807
where: short stacking energy: -133.587
Base-Backbone interact. energy: -0.587
local terms energy: -140.280533
where:
bonds (distance) C4'-P energy: -22.255
bonds (distance) P-C4' energy: -26.332
flat angles C4'-P-C4' energy: -29.962
flat angles P-C4'-P energy: -21.152
tors. eta vs tors. theta energy: -40.580
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: 10, replica: 3
=====================================
Write number: 326
Temperature: 1.350000
Total energy: -430.801481 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -430.801481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -433.692224 (E_RNA)
where:
Base-Base interactions energy: -320.231
where: short stacking energy: -113.263
Base-Backbone interact. energy: 1.037
local terms energy: -114.497979
where:
bonds (distance) C4'-P energy: -18.204
bonds (distance) P-C4' energy: -29.008
flat angles C4'-P-C4' energy: -26.228
flat angles P-C4'-P energy: -15.405
tors. eta vs tors. theta energy: -25.652
Dist. restrs. and SS energy: 2.891 (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: 5
=====================================
Write number: 327
Temperature: 0.900000
Total energy: -568.056037 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -568.056037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -568.253988 (E_RNA)
where:
Base-Base interactions energy: -397.026
where: short stacking energy: -160.704
Base-Backbone interact. energy: -0.126
local terms energy: -171.101716
where:
bonds (distance) C4'-P energy: -29.893
bonds (distance) P-C4' energy: -30.997
flat angles C4'-P-C4' energy: -34.786
flat angles P-C4'-P energy: -25.051
tors. eta vs tors. theta energy: -50.374
Dist. restrs. and SS energy: 0.198 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 327
Temperature: 0.950000
Total energy: -544.330174 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.330174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.521391 (E_RNA)
where:
Base-Base interactions energy: -390.415
where: short stacking energy: -153.646
Base-Backbone interact. energy: -0.066
local terms energy: -154.040914
where:
bonds (distance) C4'-P energy: -29.668
bonds (distance) P-C4' energy: -26.707
flat angles C4'-P-C4' energy: -30.370
flat angles P-C4'-P energy: -19.141
tors. eta vs tors. theta energy: -48.155
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: 7
=====================================
Write number: 327
Temperature: 1.000000
Total energy: -556.170652 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.170652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.404096 (E_RNA)
where:
Base-Base interactions energy: -391.286
where: short stacking energy: -153.717
Base-Backbone interact. energy: -0.582
local terms energy: -164.536827
where:
bonds (distance) C4'-P energy: -28.050
bonds (distance) P-C4' energy: -31.166
flat angles C4'-P-C4' energy: -34.851
flat angles P-C4'-P energy: -20.578
tors. eta vs tors. theta energy: -49.892
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: 4, replica: 2
=====================================
Write number: 327
Temperature: 1.050000
Total energy: -529.858874 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.858874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.008532 (E_RNA)
where:
Base-Base interactions energy: -377.140
where: short stacking energy: -140.990
Base-Backbone interact. energy: -0.014
local terms energy: -153.737643
where:
bonds (distance) C4'-P energy: -28.707
bonds (distance) P-C4' energy: -26.985
flat angles C4'-P-C4' energy: -35.125
flat angles P-C4'-P energy: -20.184
tors. eta vs tors. theta energy: -42.736
Dist. restrs. and SS energy: 0.150 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.884 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 327
Temperature: 1.100000
Total energy: -534.183953 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.183953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.364634 (E_RNA)
where:
Base-Base interactions energy: -390.123
where: short stacking energy: -150.551
Base-Backbone interact. energy: -0.006
local terms energy: -144.235232
where:
bonds (distance) C4'-P energy: -23.493
bonds (distance) P-C4' energy: -21.439
flat angles C4'-P-C4' energy: -28.074
flat angles P-C4'-P energy: -24.074
tors. eta vs tors. theta energy: -47.155
Dist. restrs. and SS energy: 0.181 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 327
Temperature: 1.150000
Total energy: -525.993302 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.993302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.281705 (E_RNA)
where:
Base-Base interactions energy: -375.918
where: short stacking energy: -144.985
Base-Backbone interact. energy: -0.034
local terms energy: -150.462880
where:
bonds (distance) C4'-P energy: -22.882
bonds (distance) P-C4' energy: -25.344
flat angles C4'-P-C4' energy: -32.362
flat angles P-C4'-P energy: -23.153
tors. eta vs tors. theta energy: -46.722
Dist. restrs. and SS energy: 0.288 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.133 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 327
Temperature: 1.200000
Total energy: -509.069719 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.069719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.250182 (E_RNA)
where:
Base-Base interactions energy: -372.248
where: short stacking energy: -142.412
Base-Backbone interact. energy: -0.645
local terms energy: -136.717145
where:
bonds (distance) C4'-P energy: -17.513
bonds (distance) P-C4' energy: -17.842
flat angles C4'-P-C4' energy: -34.694
flat angles P-C4'-P energy: -23.585
tors. eta vs tors. theta energy: -43.084
Dist. restrs. and SS energy: 0.180 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.360 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 327
Temperature: 1.250000
Total energy: -502.675132 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.675132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.728823 (E_RNA)
where:
Base-Base interactions energy: -365.747
where: short stacking energy: -144.766
Base-Backbone interact. energy: -0.035
local terms energy: -137.947685
where:
bonds (distance) C4'-P energy: -26.503
bonds (distance) P-C4' energy: -20.823
flat angles C4'-P-C4' energy: -30.519
flat angles P-C4'-P energy: -14.860
tors. eta vs tors. theta energy: -45.243
Dist. restrs. and SS energy: 1.054 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 327
Temperature: 1.300000
Total energy: -483.371624 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -483.371624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -484.021295 (E_RNA)
where:
Base-Base interactions energy: -354.261
where: short stacking energy: -138.244
Base-Backbone interact. energy: -0.118
local terms energy: -130.001207
where:
bonds (distance) C4'-P energy: -24.083
bonds (distance) P-C4' energy: -20.379
flat angles C4'-P-C4' energy: -27.628
flat angles P-C4'-P energy: -14.239
tors. eta vs tors. theta energy: -43.672
Dist. restrs. and SS energy: 0.650 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.359 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 327
Temperature: 1.350000
Total energy: -430.078260 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -430.078260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -432.950742 (E_RNA)
where:
Base-Base interactions energy: -314.878
where: short stacking energy: -122.045
Base-Backbone interact. energy: -0.785
local terms energy: -117.287979
where:
bonds (distance) C4'-P energy: -22.233
bonds (distance) P-C4' energy: -19.213
flat angles C4'-P-C4' energy: -26.057
flat angles P-C4'-P energy: -17.840
tors. eta vs tors. theta energy: -31.945
Dist. restrs. and SS energy: 2.872 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 328
Temperature: 0.900000
Total energy: -567.015248 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -567.015248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -567.597227 (E_RNA)
where:
Base-Base interactions energy: -399.132
where: short stacking energy: -158.585
Base-Backbone interact. energy: -0.007
local terms energy: -168.458520
where:
bonds (distance) C4'-P energy: -29.256
bonds (distance) P-C4' energy: -28.615
flat angles C4'-P-C4' energy: -36.081
flat angles P-C4'-P energy: -26.537
tors. eta vs tors. theta energy: -47.970
Dist. restrs. and SS energy: 0.582 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 328
Temperature: 0.950000
Total energy: -557.893719 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.893719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.002371 (E_RNA)
where:
Base-Base interactions energy: -393.103
where: short stacking energy: -153.328
Base-Backbone interact. energy: -0.001
local terms energy: -165.003784
where:
bonds (distance) C4'-P energy: -30.204
bonds (distance) P-C4' energy: -30.335
flat angles C4'-P-C4' energy: -29.565
flat angles P-C4'-P energy: -25.441
tors. eta vs tors. theta energy: -49.458
Dist. restrs. and SS energy: 0.109 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.106 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 328
Temperature: 1.000000
Total energy: -539.437838 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.437838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.535450 (E_RNA)
where:
Base-Base interactions energy: -388.470
where: short stacking energy: -149.524
Base-Backbone interact. energy: -0.046
local terms energy: -151.019509
where:
bonds (distance) C4'-P energy: -23.874
bonds (distance) P-C4' energy: -26.497
flat angles C4'-P-C4' energy: -30.043
flat angles P-C4'-P energy: -22.981
tors. eta vs tors. theta energy: -47.624
Dist. restrs. and SS energy: 0.098 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 328
Temperature: 1.050000
Total energy: -539.166786 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.166786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.294335 (E_RNA)
where:
Base-Base interactions energy: -389.345
where: short stacking energy: -147.140
Base-Backbone interact. energy: 0.298
local terms energy: -150.246813
where:
bonds (distance) C4'-P energy: -21.254
bonds (distance) P-C4' energy: -27.854
flat angles C4'-P-C4' energy: -30.390
flat angles P-C4'-P energy: -22.770
tors. eta vs tors. theta energy: -47.979
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: 6
=====================================
Write number: 328
Temperature: 1.100000
Total energy: -535.021628 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.021628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.319069 (E_RNA)
where:
Base-Base interactions energy: -387.141
where: short stacking energy: -154.318
Base-Backbone interact. energy: -0.004
local terms energy: -148.243644
where:
bonds (distance) C4'-P energy: -25.651
bonds (distance) P-C4' energy: -26.418
flat angles C4'-P-C4' energy: -29.971
flat angles P-C4'-P energy: -20.008
tors. eta vs tors. theta energy: -46.196
Dist. restrs. and SS energy: 0.297 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.070 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 328
Temperature: 1.150000
Total energy: -517.642972 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.642972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.080108 (E_RNA)
where:
Base-Base interactions energy: -378.230
where: short stacking energy: -152.592
Base-Backbone interact. energy: -0.140
local terms energy: -139.710717
where:
bonds (distance) C4'-P energy: -19.437
bonds (distance) P-C4' energy: -22.022
flat angles C4'-P-C4' energy: -26.692
flat angles P-C4'-P energy: -23.779
tors. eta vs tors. theta energy: -47.780
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: 8
=====================================
Write number: 328
Temperature: 1.200000
Total energy: -522.775704 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.775704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.382450 (E_RNA)
where:
Base-Base interactions energy: -368.617
where: short stacking energy: -150.809
Base-Backbone interact. energy: -0.001
local terms energy: -155.232129
where:
bonds (distance) C4'-P energy: -23.217
bonds (distance) P-C4' energy: -27.008
flat angles C4'-P-C4' energy: -32.983
flat angles P-C4'-P energy: -23.137
tors. eta vs tors. theta energy: -48.886
Dist. restrs. and SS energy: 0.607 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.467 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 328
Temperature: 1.250000
Total energy: -500.965817 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.965817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.350529 (E_RNA)
where:
Base-Base interactions energy: -363.375
where: short stacking energy: -142.774
Base-Backbone interact. energy: -0.004
local terms energy: -137.971759
where:
bonds (distance) C4'-P energy: -25.315
bonds (distance) P-C4' energy: -16.337
flat angles C4'-P-C4' energy: -29.972
flat angles P-C4'-P energy: -22.075
tors. eta vs tors. theta energy: -44.272
Dist. restrs. and SS energy: 0.385 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 328
Temperature: 1.300000
Total energy: -491.607272 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -491.607272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -492.091865 (E_RNA)
where:
Base-Base interactions energy: -357.791
where: short stacking energy: -139.674
Base-Backbone interact. energy: -0.053
local terms energy: -134.248317
where:
bonds (distance) C4'-P energy: -21.681
bonds (distance) P-C4' energy: -20.115
flat angles C4'-P-C4' energy: -31.729
flat angles P-C4'-P energy: -16.435
tors. eta vs tors. theta energy: -44.288
Dist. restrs. and SS energy: 0.485 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 328
Temperature: 1.350000
Total energy: -438.506177 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -438.506177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -440.508755 (E_RNA)
where:
Base-Base interactions energy: -322.161
where: short stacking energy: -120.069
Base-Backbone interact. energy: 0.161
local terms energy: -118.508880
where:
bonds (distance) C4'-P energy: -25.737
bonds (distance) P-C4' energy: -22.782
flat angles C4'-P-C4' energy: -22.172
flat angles P-C4'-P energy: -13.530
tors. eta vs tors. theta energy: -34.289
Dist. restrs. and SS energy: 2.003 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 329
Temperature: 0.900000
Total energy: -564.618353 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -564.618353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -564.789687 (E_RNA)
where:
Base-Base interactions energy: -393.957
where: short stacking energy: -156.781
Base-Backbone interact. energy: -0.250
local terms energy: -171.156395
where:
bonds (distance) C4'-P energy: -28.610
bonds (distance) P-C4' energy: -32.711
flat angles C4'-P-C4' energy: -35.895
flat angles P-C4'-P energy: -25.405
tors. eta vs tors. theta energy: -48.535
Dist. restrs. and SS energy: 0.171 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.574 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 329
Temperature: 0.950000
Total energy: -553.771409 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.771409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.171110 (E_RNA)
where:
Base-Base interactions energy: -398.467
where: short stacking energy: -161.453
Base-Backbone interact. energy: -0.003
local terms energy: -156.091393
where:
bonds (distance) C4'-P energy: -23.085
bonds (distance) P-C4' energy: -25.101
flat angles C4'-P-C4' energy: -33.222
flat angles P-C4'-P energy: -22.614
tors. eta vs tors. theta energy: -52.070
Dist. restrs. and SS energy: 0.400 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.391 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 329
Temperature: 1.000000
Total energy: -536.852279 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.852279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.109548 (E_RNA)
where:
Base-Base interactions energy: -390.672
where: short stacking energy: -157.260
Base-Backbone interact. energy: -0.005
local terms energy: -147.549545
where:
bonds (distance) C4'-P energy: -26.164
bonds (distance) P-C4' energy: -26.328
flat angles C4'-P-C4' energy: -27.574
flat angles P-C4'-P energy: -20.079
tors. eta vs tors. theta energy: -47.405
Dist. restrs. and SS energy: 0.257 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.117 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 329
Temperature: 1.050000
Total energy: -535.320195 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.320195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.440282 (E_RNA)
where:
Base-Base interactions energy: -382.317
where: short stacking energy: -145.019
Base-Backbone interact. energy: -0.575
local terms energy: -152.983081
where:
bonds (distance) C4'-P energy: -23.712
bonds (distance) P-C4' energy: -28.845
flat angles C4'-P-C4' energy: -28.978
flat angles P-C4'-P energy: -25.085
tors. eta vs tors. theta energy: -46.363
Dist. restrs. and SS energy: 0.120 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.435 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 329
Temperature: 1.100000
Total energy: -522.644402 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.644402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.835386 (E_RNA)
where:
Base-Base interactions energy: -369.315
where: short stacking energy: -139.266
Base-Backbone interact. energy: 1.037
local terms energy: -154.703125
where:
bonds (distance) C4'-P energy: -22.189
bonds (distance) P-C4' energy: -32.227
flat angles C4'-P-C4' energy: -33.354
flat angles P-C4'-P energy: -20.171
tors. eta vs tors. theta energy: -46.762
Dist. restrs. and SS energy: 0.191 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.146 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 329
Temperature: 1.150000
Total energy: -521.679976 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.679976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.088085 (E_RNA)
where:
Base-Base interactions energy: -378.985
where: short stacking energy: -144.769
Base-Backbone interact. energy: -0.244
local terms energy: -142.859459
where:
bonds (distance) C4'-P energy: -24.742
bonds (distance) P-C4' energy: -19.593
flat angles C4'-P-C4' energy: -29.819
flat angles P-C4'-P energy: -23.384
tors. eta vs tors. theta energy: -45.321
Dist. restrs. and SS energy: 0.408 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 329
Temperature: 1.200000
Total energy: -523.376923 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.376923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.594925 (E_RNA)
where:
Base-Base interactions energy: -370.358
where: short stacking energy: -143.637
Base-Backbone interact. energy: -0.043
local terms energy: -153.194729
where:
bonds (distance) C4'-P energy: -23.404
bonds (distance) P-C4' energy: -26.809
flat angles C4'-P-C4' energy: -32.452
flat angles P-C4'-P energy: -22.714
tors. eta vs tors. theta energy: -47.816
Dist. restrs. and SS energy: 0.218 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 329
Temperature: 1.250000
Total energy: -517.994101 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.994101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.626928 (E_RNA)
where:
Base-Base interactions energy: -372.438
where: short stacking energy: -148.323
Base-Backbone interact. energy: -0.001
local terms energy: -146.796034
where:
bonds (distance) C4'-P energy: -28.905
bonds (distance) P-C4' energy: -20.649
flat angles C4'-P-C4' energy: -29.018
flat angles P-C4'-P energy: -23.029
tors. eta vs tors. theta energy: -45.196
Dist. restrs. and SS energy: 0.633 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.608 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 329
Temperature: 1.300000
Total energy: -482.196045 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -482.196045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -482.985518 (E_RNA)
where:
Base-Base interactions energy: -344.853
where: short stacking energy: -124.539
Base-Backbone interact. energy: -0.097
local terms energy: -138.035661
where:
bonds (distance) C4'-P energy: -27.493
bonds (distance) P-C4' energy: -19.906
flat angles C4'-P-C4' energy: -29.411
flat angles P-C4'-P energy: -17.799
tors. eta vs tors. theta energy: -43.427
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: 3
=====================================
Write number: 329
Temperature: 1.350000
Total energy: -422.559514 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -422.559514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -426.929258 (E_RNA)
where:
Base-Base interactions energy: -318.022
where: short stacking energy: -110.642
Base-Backbone interact. energy: 0.463
local terms energy: -109.370448
where:
bonds (distance) C4'-P energy: -20.259
bonds (distance) P-C4' energy: -19.661
flat angles C4'-P-C4' energy: -25.645
flat angles P-C4'-P energy: -13.925
tors. eta vs tors. theta energy: -29.881
Dist. restrs. and SS energy: 4.370 (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: 5
=====================================
Write number: 330
Temperature: 0.900000
Total energy: -555.056218 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.056218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.170401 (E_RNA)
where:
Base-Base interactions energy: -398.689
where: short stacking energy: -159.331
Base-Backbone interact. energy: -0.092
local terms energy: -156.441217
where:
bonds (distance) C4'-P energy: -29.327
bonds (distance) P-C4' energy: -26.876
flat angles C4'-P-C4' energy: -26.978
flat angles P-C4'-P energy: -25.821
tors. eta vs tors. theta energy: -47.440
Dist. restrs. and SS energy: 0.114 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.052 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 330
Temperature: 0.950000
Total energy: -548.912717 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.912717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.981856 (E_RNA)
where:
Base-Base interactions energy: -393.220
where: short stacking energy: -152.397
Base-Backbone interact. energy: -0.005
local terms energy: -155.756695
where:
bonds (distance) C4'-P energy: -16.600
bonds (distance) P-C4' energy: -31.124
flat angles C4'-P-C4' energy: -29.468
flat angles P-C4'-P energy: -28.230
tors. eta vs tors. theta energy: -50.336
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: 10
=====================================
Write number: 330
Temperature: 1.000000
Total energy: -543.560594 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.560594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.137558 (E_RNA)
where:
Base-Base interactions energy: -390.527
where: short stacking energy: -155.341
Base-Backbone interact. energy: -0.082
local terms energy: -153.528451
where:
bonds (distance) C4'-P energy: -25.733
bonds (distance) P-C4' energy: -27.009
flat angles C4'-P-C4' energy: -30.538
flat angles P-C4'-P energy: -27.027
tors. eta vs tors. theta energy: -43.221
Dist. restrs. and SS energy: 0.577 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 330
Temperature: 1.050000
Total energy: -526.826593 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.826593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.045793 (E_RNA)
where:
Base-Base interactions energy: -380.022
where: short stacking energy: -146.788
Base-Backbone interact. energy: -0.003
local terms energy: -147.130905
where:
bonds (distance) C4'-P energy: -25.138
bonds (distance) P-C4' energy: -28.751
flat angles C4'-P-C4' energy: -24.859
flat angles P-C4'-P energy: -25.198
tors. eta vs tors. theta energy: -43.185
Dist. restrs. and SS energy: 0.219 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.111 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 330
Temperature: 1.100000
Total energy: -536.715326 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.715326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.861904 (E_RNA)
where:
Base-Base interactions energy: -372.165
where: short stacking energy: -143.050
Base-Backbone interact. energy: -0.291
local terms energy: -164.405957
where:
bonds (distance) C4'-P energy: -26.223
bonds (distance) P-C4' energy: -31.724
flat angles C4'-P-C4' energy: -33.774
flat angles P-C4'-P energy: -24.189
tors. eta vs tors. theta energy: -48.496
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: 7
=====================================
Write number: 330
Temperature: 1.150000
Total energy: -519.144419 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.144419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.540499 (E_RNA)
where:
Base-Base interactions energy: -374.355
where: short stacking energy: -149.035
Base-Backbone interact. energy: -0.086
local terms energy: -145.279884
where:
bonds (distance) C4'-P energy: -20.875
bonds (distance) P-C4' energy: -27.638
flat angles C4'-P-C4' energy: -31.758
flat angles P-C4'-P energy: -20.812
tors. eta vs tors. theta energy: -44.197
Dist. restrs. and SS energy: 0.396 (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: 4
=====================================
Write number: 330
Temperature: 1.200000
Total energy: -522.159919 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.159919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.304293 (E_RNA)
where:
Base-Base interactions energy: -374.922
where: short stacking energy: -143.469
Base-Backbone interact. energy: -0.003
local terms energy: -147.843705
where:
bonds (distance) C4'-P energy: -23.576
bonds (distance) P-C4' energy: -26.010
flat angles C4'-P-C4' energy: -29.203
flat angles P-C4'-P energy: -22.559
tors. eta vs tors. theta energy: -46.495
Dist. restrs. and SS energy: 0.144 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.464 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 330
Temperature: 1.250000
Total energy: -493.201001 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -493.201001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -493.601984 (E_RNA)
where:
Base-Base interactions energy: -367.232
where: short stacking energy: -142.415
Base-Backbone interact. energy: -0.218
local terms energy: -126.152296
where:
bonds (distance) C4'-P energy: -18.439
bonds (distance) P-C4' energy: -19.753
flat angles C4'-P-C4' energy: -32.763
flat angles P-C4'-P energy: -12.418
tors. eta vs tors. theta energy: -42.778
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: 9
=====================================
Write number: 330
Temperature: 1.300000
Total energy: -478.439529 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -478.439529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -479.217813 (E_RNA)
where:
Base-Base interactions energy: -355.215
where: short stacking energy: -135.764
Base-Backbone interact. energy: -0.003
local terms energy: -124.000317
where:
bonds (distance) C4'-P energy: -23.643
bonds (distance) P-C4' energy: -15.554
flat angles C4'-P-C4' energy: -26.493
flat angles P-C4'-P energy: -17.510
tors. eta vs tors. theta energy: -40.800
Dist. restrs. and SS energy: 0.778 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 330
Temperature: 1.350000
Total energy: -441.108951 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -441.108951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -445.344022 (E_RNA)
where:
Base-Base interactions energy: -322.680
where: short stacking energy: -125.925
Base-Backbone interact. energy: -0.570
local terms energy: -123.168481
where:
bonds (distance) C4'-P energy: -23.153
bonds (distance) P-C4' energy: -22.120
flat angles C4'-P-C4' energy: -27.172
flat angles P-C4'-P energy: -18.850
tors. eta vs tors. theta energy: -31.874
Dist. restrs. and SS energy: 4.235 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.075 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 331
Temperature: 0.900000
Total energy: -559.956352 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.956352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.126321 (E_RNA)
where:
Base-Base interactions energy: -396.654
where: short stacking energy: -159.128
Base-Backbone interact. energy: 1.021
local terms energy: -164.557136
where:
bonds (distance) C4'-P energy: -29.787
bonds (distance) P-C4' energy: -31.348
flat angles C4'-P-C4' energy: -33.589
flat angles P-C4'-P energy: -18.761
tors. eta vs tors. theta energy: -51.072
Dist. restrs. and SS energy: 0.170 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.064 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 331
Temperature: 0.950000
Total energy: -555.763225 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.763225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.802665 (E_RNA)
where:
Base-Base interactions energy: -393.965
where: short stacking energy: -151.878
Base-Backbone interact. energy: -0.008
local terms energy: -161.829086
where:
bonds (distance) C4'-P energy: -27.216
bonds (distance) P-C4' energy: -25.162
flat angles C4'-P-C4' energy: -34.724
flat angles P-C4'-P energy: -24.882
tors. eta vs tors. theta energy: -49.845
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: 2
=====================================
Write number: 331
Temperature: 1.000000
Total energy: -548.521658 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.521658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.089172 (E_RNA)
where:
Base-Base interactions energy: -388.901
where: short stacking energy: -153.860
Base-Backbone interact. energy: -0.173
local terms energy: -160.014536
where:
bonds (distance) C4'-P energy: -31.876
bonds (distance) P-C4' energy: -25.763
flat angles C4'-P-C4' energy: -35.022
flat angles P-C4'-P energy: -17.171
tors. eta vs tors. theta energy: -50.183
Dist. restrs. and SS energy: 0.568 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 331
Temperature: 1.050000
Total energy: -534.329597 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.329597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.896225 (E_RNA)
where:
Base-Base interactions energy: -382.471
where: short stacking energy: -147.942
Base-Backbone interact. energy: 0.131
local terms energy: -152.556351
where:
bonds (distance) C4'-P energy: -26.483
bonds (distance) P-C4' energy: -23.746
flat angles C4'-P-C4' energy: -32.492
flat angles P-C4'-P energy: -23.737
tors. eta vs tors. theta energy: -46.098
Dist. restrs. and SS energy: 0.567 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 331
Temperature: 1.100000
Total energy: -531.860452 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.860452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.326377 (E_RNA)
where:
Base-Base interactions energy: -383.884
where: short stacking energy: -155.703
Base-Backbone interact. energy: -0.001
local terms energy: -149.113930
where:
bonds (distance) C4'-P energy: -19.983
bonds (distance) P-C4' energy: -24.646
flat angles C4'-P-C4' energy: -32.156
flat angles P-C4'-P energy: -23.513
tors. eta vs tors. theta energy: -48.816
Dist. restrs. and SS energy: 0.466 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.673 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 331
Temperature: 1.150000
Total energy: -534.064105 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.064105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.291982 (E_RNA)
where:
Base-Base interactions energy: -384.019
where: short stacking energy: -151.079
Base-Backbone interact. energy: -0.004
local terms energy: -150.269125
where:
bonds (distance) C4'-P energy: -27.558
bonds (distance) P-C4' energy: -28.629
flat angles C4'-P-C4' energy: -30.331
flat angles P-C4'-P energy: -18.229
tors. eta vs tors. theta energy: -45.523
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: 7
=====================================
Write number: 331
Temperature: 1.200000
Total energy: -517.457348 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.457348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.900628 (E_RNA)
where:
Base-Base interactions energy: -375.423
where: short stacking energy: -150.069
Base-Backbone interact. energy: -0.022
local terms energy: -143.446064
where:
bonds (distance) C4'-P energy: -24.537
bonds (distance) P-C4' energy: -20.809
flat angles C4'-P-C4' energy: -28.312
flat angles P-C4'-P energy: -23.209
tors. eta vs tors. theta energy: -46.579
Dist. restrs. and SS energy: 0.443 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.991 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 331
Temperature: 1.250000
Total energy: -499.862156 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.862156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.145675 (E_RNA)
where:
Base-Base interactions energy: -358.445
where: short stacking energy: -141.967
Base-Backbone interact. energy: -0.166
local terms energy: -143.471178
where:
bonds (distance) C4'-P energy: -20.967
bonds (distance) P-C4' energy: -31.306
flat angles C4'-P-C4' energy: -30.597
flat angles P-C4'-P energy: -19.127
tors. eta vs tors. theta energy: -41.474
Dist. restrs. and SS energy: 0.284 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.936 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 331
Temperature: 1.300000
Total energy: -504.114135 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.114135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.233405 (E_RNA)
where:
Base-Base interactions energy: -365.548
where: short stacking energy: -138.176
Base-Backbone interact. energy: 3.994
local terms energy: -142.679444
where:
bonds (distance) C4'-P energy: -28.827
bonds (distance) P-C4' energy: -23.282
flat angles C4'-P-C4' energy: -26.713
flat angles P-C4'-P energy: -21.546
tors. eta vs tors. theta energy: -42.312
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: 10, replica: 3
=====================================
Write number: 331
Temperature: 1.350000
Total energy: -427.860905 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -427.860905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -430.390946 (E_RNA)
where:
Base-Base interactions energy: -309.902
where: short stacking energy: -113.009
Base-Backbone interact. energy: -0.244
local terms energy: -120.244942
where:
bonds (distance) C4'-P energy: -17.876
bonds (distance) P-C4' energy: -26.468
flat angles C4'-P-C4' energy: -29.475
flat angles P-C4'-P energy: -14.783
tors. eta vs tors. theta energy: -31.643
Dist. restrs. and SS energy: 2.530 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 332
Temperature: 0.900000
Total energy: -559.157296 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.157296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.339002 (E_RNA)
where:
Base-Base interactions energy: -404.902
where: short stacking energy: -156.816
Base-Backbone interact. energy: -0.016
local terms energy: -154.421078
where:
bonds (distance) C4'-P energy: -26.462
bonds (distance) P-C4' energy: -29.462
flat angles C4'-P-C4' energy: -27.595
flat angles P-C4'-P energy: -22.126
tors. eta vs tors. theta energy: -48.776
Dist. restrs. and SS energy: 0.182 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 332
Temperature: 0.950000
Total energy: -559.509816 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.509816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.840474 (E_RNA)
where:
Base-Base interactions energy: -396.537
where: short stacking energy: -153.467
Base-Backbone interact. energy: -0.232
local terms energy: -163.257330
where:
bonds (distance) C4'-P energy: -31.865
bonds (distance) P-C4' energy: -28.484
flat angles C4'-P-C4' energy: -31.155
flat angles P-C4'-P energy: -24.035
tors. eta vs tors. theta energy: -47.719
Dist. restrs. and SS energy: 0.331 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.186 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 332
Temperature: 1.000000
Total energy: -547.828803 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.828803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.381391 (E_RNA)
where:
Base-Base interactions energy: -388.232
where: short stacking energy: -156.861
Base-Backbone interact. energy: -0.004
local terms energy: -160.146009
where:
bonds (distance) C4'-P energy: -25.646
bonds (distance) P-C4' energy: -29.261
flat angles C4'-P-C4' energy: -31.869
flat angles P-C4'-P energy: -23.770
tors. eta vs tors. theta energy: -49.600
Dist. restrs. and SS energy: 0.553 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 332
Temperature: 1.050000
Total energy: -524.563745 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.563745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.018404 (E_RNA)
where:
Base-Base interactions energy: -376.022
where: short stacking energy: -146.352
Base-Backbone interact. energy: -0.349
local terms energy: -148.765106
where:
bonds (distance) C4'-P energy: -17.473
bonds (distance) P-C4' energy: -30.982
flat angles C4'-P-C4' energy: -35.385
flat angles P-C4'-P energy: -24.874
tors. eta vs tors. theta energy: -40.051
Dist. restrs. and SS energy: 0.455 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.118 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 332
Temperature: 1.100000
Total energy: -525.562281 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.562281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.095979 (E_RNA)
where:
Base-Base interactions energy: -379.870
where: short stacking energy: -147.436
Base-Backbone interact. energy: -0.000
local terms energy: -146.225458
where:
bonds (distance) C4'-P energy: -24.479
bonds (distance) P-C4' energy: -26.364
flat angles C4'-P-C4' energy: -26.672
flat angles P-C4'-P energy: -19.482
tors. eta vs tors. theta energy: -49.229
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: 6
=====================================
Write number: 332
Temperature: 1.150000
Total energy: -525.105306 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.105306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.300270 (E_RNA)
where:
Base-Base interactions energy: -375.571
where: short stacking energy: -140.498
Base-Backbone interact. energy: -0.004
local terms energy: -149.725166
where:
bonds (distance) C4'-P energy: -20.221
bonds (distance) P-C4' energy: -30.384
flat angles C4'-P-C4' energy: -29.238
flat angles P-C4'-P energy: -24.986
tors. eta vs tors. theta energy: -44.896
Dist. restrs. and SS energy: 0.195 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 332
Temperature: 1.200000
Total energy: -516.745865 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.745865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.135917 (E_RNA)
where:
Base-Base interactions energy: -361.748
where: short stacking energy: -134.569
Base-Backbone interact. energy: -0.632
local terms energy: -154.756414
where:
bonds (distance) C4'-P energy: -31.087
bonds (distance) P-C4' energy: -21.551
flat angles C4'-P-C4' energy: -33.947
flat angles P-C4'-P energy: -23.485
tors. eta vs tors. theta energy: -44.686
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: 332
Temperature: 1.250000
Total energy: -510.455085 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.455085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.551428 (E_RNA)
where:
Base-Base interactions energy: -371.717
where: short stacking energy: -142.143
Base-Backbone interact. energy: -0.054
local terms energy: -139.780224
where:
bonds (distance) C4'-P energy: -15.923
bonds (distance) P-C4' energy: -24.387
flat angles C4'-P-C4' energy: -32.277
flat angles P-C4'-P energy: -22.131
tors. eta vs tors. theta energy: -45.062
Dist. restrs. and SS energy: 1.096 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 332
Temperature: 1.300000
Total energy: -482.779269 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -482.779269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -483.951900 (E_RNA)
where:
Base-Base interactions energy: -358.326
where: short stacking energy: -136.604
Base-Backbone interact. energy: -0.036
local terms energy: -125.589352
where:
bonds (distance) C4'-P energy: -22.270
bonds (distance) P-C4' energy: -18.970
flat angles C4'-P-C4' energy: -25.111
flat angles P-C4'-P energy: -20.629
tors. eta vs tors. theta energy: -38.610
Dist. restrs. and SS energy: 1.173 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 332
Temperature: 1.350000
Total energy: -417.058955 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -417.058955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -421.355759 (E_RNA)
where:
Base-Base interactions energy: -304.709
where: short stacking energy: -117.406
Base-Backbone interact. energy: 0.216
local terms energy: -116.863179
where:
bonds (distance) C4'-P energy: -18.685
bonds (distance) P-C4' energy: -19.768
flat angles C4'-P-C4' energy: -27.028
flat angles P-C4'-P energy: -20.081
tors. eta vs tors. theta energy: -31.301
Dist. restrs. and SS energy: 4.297 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 333
Temperature: 0.900000
Total energy: -562.722091 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.722091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.957338 (E_RNA)
where:
Base-Base interactions energy: -394.389
where: short stacking energy: -154.195
Base-Backbone interact. energy: -0.009
local terms energy: -168.559590
where:
bonds (distance) C4'-P energy: -28.366
bonds (distance) P-C4' energy: -30.282
flat angles C4'-P-C4' energy: -34.962
flat angles P-C4'-P energy: -26.532
tors. eta vs tors. theta energy: -48.417
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: 2
=====================================
Write number: 333
Temperature: 0.950000
Total energy: -550.965560 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.965560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.139140 (E_RNA)
where:
Base-Base interactions energy: -388.431
where: short stacking energy: -158.535
Base-Backbone interact. energy: -0.002
local terms energy: -163.570982
where:
bonds (distance) C4'-P energy: -24.796
bonds (distance) P-C4' energy: -31.522
flat angles C4'-P-C4' energy: -34.276
flat angles P-C4'-P energy: -24.290
tors. eta vs tors. theta energy: -48.687
Dist. restrs. and SS energy: 0.174 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.865 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 333
Temperature: 1.000000
Total energy: -554.602659 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.602659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.776993 (E_RNA)
where:
Base-Base interactions energy: -397.645
where: short stacking energy: -159.799
Base-Backbone interact. energy: -0.000
local terms energy: -157.601770
where:
bonds (distance) C4'-P energy: -29.798
bonds (distance) P-C4' energy: -23.036
flat angles C4'-P-C4' energy: -32.107
flat angles P-C4'-P energy: -24.357
tors. eta vs tors. theta energy: -48.304
Dist. restrs. and SS energy: 0.174 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.471 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 333
Temperature: 1.050000
Total energy: -537.409837 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.409837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.742412 (E_RNA)
where:
Base-Base interactions energy: -379.556
where: short stacking energy: -145.490
Base-Backbone interact. energy: 1.368
local terms energy: -159.554569
where:
bonds (distance) C4'-P energy: -26.374
bonds (distance) P-C4' energy: -31.262
flat angles C4'-P-C4' energy: -32.714
flat angles P-C4'-P energy: -24.367
tors. eta vs tors. theta energy: -44.837
Dist. restrs. and SS energy: 0.333 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 333
Temperature: 1.100000
Total energy: -539.837893 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.837893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.995609 (E_RNA)
where:
Base-Base interactions energy: -389.550
where: short stacking energy: -155.509
Base-Backbone interact. energy: -0.019
local terms energy: -150.427091
where:
bonds (distance) C4'-P energy: -26.368
bonds (distance) P-C4' energy: -25.697
flat angles C4'-P-C4' energy: -32.279
flat angles P-C4'-P energy: -18.990
tors. eta vs tors. theta energy: -47.092
Dist. restrs. and SS energy: 0.158 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 333
Temperature: 1.150000
Total energy: -531.217576 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.217576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.530166 (E_RNA)
where:
Base-Base interactions energy: -375.633
where: short stacking energy: -149.509
Base-Backbone interact. energy: -0.003
local terms energy: -156.172708
where:
bonds (distance) C4'-P energy: -22.385
bonds (distance) P-C4' energy: -33.896
flat angles C4'-P-C4' energy: -31.405
flat angles P-C4'-P energy: -23.756
tors. eta vs tors. theta energy: -44.731
Dist. restrs. and SS energy: 0.313 (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: 6
=====================================
Write number: 333
Temperature: 1.200000
Total energy: -511.112822 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.112822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.724472 (E_RNA)
where:
Base-Base interactions energy: -363.237
where: short stacking energy: -138.541
Base-Backbone interact. energy: -0.878
local terms energy: -147.609424
where:
bonds (distance) C4'-P energy: -23.386
bonds (distance) P-C4' energy: -25.437
flat angles C4'-P-C4' energy: -32.940
flat angles P-C4'-P energy: -21.394
tors. eta vs tors. theta energy: -44.452
Dist. restrs. and SS energy: 0.612 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 333
Temperature: 1.250000
Total energy: -505.472120 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.472120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.858341 (E_RNA)
where:
Base-Base interactions energy: -362.750
where: short stacking energy: -143.186
Base-Backbone interact. energy: -0.013
local terms energy: -144.925311
where:
bonds (distance) C4'-P energy: -22.209
bonds (distance) P-C4' energy: -28.928
flat angles C4'-P-C4' energy: -29.470
flat angles P-C4'-P energy: -20.049
tors. eta vs tors. theta energy: -44.269
Dist. restrs. and SS energy: 0.386 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.830 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 333
Temperature: 1.300000
Total energy: -499.015124 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.015124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.402039 (E_RNA)
where:
Base-Base interactions energy: -364.331
where: short stacking energy: -137.062
Base-Backbone interact. energy: -0.038
local terms energy: -135.032745
where:
bonds (distance) C4'-P energy: -18.386
bonds (distance) P-C4' energy: -29.306
flat angles C4'-P-C4' energy: -24.143
flat angles P-C4'-P energy: -20.488
tors. eta vs tors. theta energy: -42.709
Dist. restrs. and SS energy: 0.387 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 333
Temperature: 1.350000
Total energy: -409.845739 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -409.845739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -413.464699 (E_RNA)
where:
Base-Base interactions energy: -303.688
where: short stacking energy: -113.496
Base-Backbone interact. energy: -1.875
local terms energy: -107.901576
where:
bonds (distance) C4'-P energy: -8.382
bonds (distance) P-C4' energy: -29.662
flat angles C4'-P-C4' energy: -21.655
flat angles P-C4'-P energy: -21.925
tors. eta vs tors. theta energy: -26.278
Dist. restrs. and SS energy: 3.619 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 334
Temperature: 0.900000
Total energy: -563.706109 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.706109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.772880 (E_RNA)
where:
Base-Base interactions energy: -397.832
where: short stacking energy: -155.651
Base-Backbone interact. energy: -0.006
local terms energy: -165.934795
where:
bonds (distance) C4'-P energy: -29.568
bonds (distance) P-C4' energy: -29.766
flat angles C4'-P-C4' energy: -32.945
flat angles P-C4'-P energy: -24.229
tors. eta vs tors. theta energy: -49.427
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: 5
=====================================
Write number: 334
Temperature: 0.950000
Total energy: -555.557188 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.557188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.953285 (E_RNA)
where:
Base-Base interactions energy: -396.204
where: short stacking energy: -155.747
Base-Backbone interact. energy: -0.044
local terms energy: -160.462953
where:
bonds (distance) C4'-P energy: -27.800
bonds (distance) P-C4' energy: -24.206
flat angles C4'-P-C4' energy: -34.460
flat angles P-C4'-P energy: -24.668
tors. eta vs tors. theta energy: -49.329
Dist. restrs. and SS energy: 0.396 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.758 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 334
Temperature: 1.000000
Total energy: -553.286729 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.286729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.534139 (E_RNA)
where:
Base-Base interactions energy: -398.674
where: short stacking energy: -160.938
Base-Backbone interact. energy: -0.005
local terms energy: -154.854934
where:
bonds (distance) C4'-P energy: -27.629
bonds (distance) P-C4' energy: -24.040
flat angles C4'-P-C4' energy: -33.158
flat angles P-C4'-P energy: -21.358
tors. eta vs tors. theta energy: -48.670
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: 10
=====================================
Write number: 334
Temperature: 1.050000
Total energy: -543.599767 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.599767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.013429 (E_RNA)
where:
Base-Base interactions energy: -382.701
where: short stacking energy: -150.769
Base-Backbone interact. energy: -0.205
local terms energy: -161.990173
where:
bonds (distance) C4'-P energy: -28.098
bonds (distance) P-C4' energy: -28.191
flat angles C4'-P-C4' energy: -33.787
flat angles P-C4'-P energy: -24.198
tors. eta vs tors. theta energy: -47.716
Dist. restrs. and SS energy: 0.414 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.883 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 334
Temperature: 1.100000
Total energy: -527.317953 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.317953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.461356 (E_RNA)
where:
Base-Base interactions energy: -381.177
where: short stacking energy: -150.811
Base-Backbone interact. energy: -0.028
local terms energy: -146.256102
where:
bonds (distance) C4'-P energy: -21.634
bonds (distance) P-C4' energy: -25.900
flat angles C4'-P-C4' energy: -26.935
flat angles P-C4'-P energy: -24.376
tors. eta vs tors. theta energy: -47.412
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: 6, replica: 7
=====================================
Write number: 334
Temperature: 1.150000
Total energy: -526.791051 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.791051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.150319 (E_RNA)
where:
Base-Base interactions energy: -376.422
where: short stacking energy: -148.478
Base-Backbone interact. energy: -0.008
local terms energy: -150.760952
where:
bonds (distance) C4'-P energy: -26.921
bonds (distance) P-C4' energy: -22.294
flat angles C4'-P-C4' energy: -29.577
flat angles P-C4'-P energy: -23.017
tors. eta vs tors. theta energy: -48.951
Dist. restrs. and SS energy: 0.359 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.041 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 334
Temperature: 1.200000
Total energy: -517.696640 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.696640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.118851 (E_RNA)
where:
Base-Base interactions energy: -375.938
where: short stacking energy: -146.631
Base-Backbone interact. energy: -0.000
local terms energy: -142.179951
where:
bonds (distance) C4'-P energy: -25.652
bonds (distance) P-C4' energy: -19.531
flat angles C4'-P-C4' energy: -29.494
flat angles P-C4'-P energy: -21.359
tors. eta vs tors. theta energy: -46.144
Dist. restrs. and SS energy: 0.422 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 334
Temperature: 1.250000
Total energy: -508.502823 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.502823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.709639 (E_RNA)
where:
Base-Base interactions energy: -370.630
where: short stacking energy: -136.166
Base-Backbone interact. energy: -0.014
local terms energy: -138.157740
where:
bonds (distance) C4'-P energy: -24.732
bonds (distance) P-C4' energy: -26.331
flat angles C4'-P-C4' energy: -26.543
flat angles P-C4'-P energy: -16.572
tors. eta vs tors. theta energy: -43.979
Dist. restrs. and SS energy: 0.207 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.092 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 334
Temperature: 1.300000
Total energy: -492.271028 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -492.271028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -492.856895 (E_RNA)
where:
Base-Base interactions energy: -364.981
where: short stacking energy: -139.355
Base-Backbone interact. energy: -0.018
local terms energy: -127.858089
where:
bonds (distance) C4'-P energy: -19.536
bonds (distance) P-C4' energy: -22.174
flat angles C4'-P-C4' energy: -23.963
flat angles P-C4'-P energy: -19.798
tors. eta vs tors. theta energy: -42.386
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: 334
Temperature: 1.350000
Total energy: -420.352286 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -420.352286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -422.103219 (E_RNA)
where:
Base-Base interactions energy: -311.795
where: short stacking energy: -112.801
Base-Backbone interact. energy: -0.162
local terms energy: -110.146535
where:
bonds (distance) C4'-P energy: -26.760
bonds (distance) P-C4' energy: -23.103
flat angles C4'-P-C4' energy: -23.512
flat angles P-C4'-P energy: -8.576
tors. eta vs tors. theta energy: -28.196
Dist. restrs. and SS energy: 1.751 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 335
Temperature: 0.900000
Total energy: -559.969349 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.969349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.979192 (E_RNA)
where:
Base-Base interactions energy: -403.314
where: short stacking energy: -155.316
Base-Backbone interact. energy: 0.208
local terms energy: -156.872403
where:
bonds (distance) C4'-P energy: -27.337
bonds (distance) P-C4' energy: -32.382
flat angles C4'-P-C4' energy: -26.361
flat angles P-C4'-P energy: -21.915
tors. eta vs tors. theta energy: -48.878
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: 2, replica: 8
=====================================
Write number: 335
Temperature: 0.950000
Total energy: -572.748579 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -572.748579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -573.034766 (E_RNA)
where:
Base-Base interactions energy: -405.138
where: short stacking energy: -160.786
Base-Backbone interact. energy: 1.414
local terms energy: -169.310497
where:
bonds (distance) C4'-P energy: -27.445
bonds (distance) P-C4' energy: -32.185
flat angles C4'-P-C4' energy: -33.824
flat angles P-C4'-P energy: -25.623
tors. eta vs tors. theta energy: -50.233
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: 5
=====================================
Write number: 335
Temperature: 1.000000
Total energy: -545.113035 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.113035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.232887 (E_RNA)
where:
Base-Base interactions energy: -394.249
where: short stacking energy: -153.219
Base-Backbone interact. energy: -0.013
local terms energy: -150.970597
where:
bonds (distance) C4'-P energy: -22.510
bonds (distance) P-C4' energy: -25.423
flat angles C4'-P-C4' energy: -34.835
flat angles P-C4'-P energy: -21.516
tors. eta vs tors. theta energy: -46.688
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: 335
Temperature: 1.050000
Total energy: -536.645743 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.645743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.882904 (E_RNA)
where:
Base-Base interactions energy: -385.588
where: short stacking energy: -155.338
Base-Backbone interact. energy: 0.433
local terms energy: -151.727758
where:
bonds (distance) C4'-P energy: -22.399
bonds (distance) P-C4' energy: -30.745
flat angles C4'-P-C4' energy: -32.958
flat angles P-C4'-P energy: -20.841
tors. eta vs tors. theta energy: -44.784
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: 10
=====================================
Write number: 335
Temperature: 1.100000
Total energy: -529.920124 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.920124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.098928 (E_RNA)
where:
Base-Base interactions energy: -376.133
where: short stacking energy: -147.754
Base-Backbone interact. energy: -0.021
local terms energy: -153.944739
where:
bonds (distance) C4'-P energy: -23.843
bonds (distance) P-C4' energy: -29.153
flat angles C4'-P-C4' energy: -32.425
flat angles P-C4'-P energy: -21.692
tors. eta vs tors. theta energy: -46.832
Dist. restrs. and SS energy: 0.179 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 335
Temperature: 1.150000
Total energy: -533.670867 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.670867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.814831 (E_RNA)
where:
Base-Base interactions energy: -385.367
where: short stacking energy: -149.482
Base-Backbone interact. energy: -0.001
local terms energy: -149.124471
where:
bonds (distance) C4'-P energy: -28.205
bonds (distance) P-C4' energy: -21.818
flat angles C4'-P-C4' energy: -29.390
flat angles P-C4'-P energy: -20.601
tors. eta vs tors. theta energy: -49.109
Dist. restrs. and SS energy: 0.144 (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: 7
=====================================
Write number: 335
Temperature: 1.200000
Total energy: -517.206968 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.206968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.498615 (E_RNA)
where:
Base-Base interactions energy: -363.626
where: short stacking energy: -141.498
Base-Backbone interact. energy: -0.002
local terms energy: -156.090257
where:
bonds (distance) C4'-P energy: -25.668
bonds (distance) P-C4' energy: -26.140
flat angles C4'-P-C4' energy: -33.067
flat angles P-C4'-P energy: -23.168
tors. eta vs tors. theta energy: -48.048
Dist. restrs. and SS energy: 0.292 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.219 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 335
Temperature: 1.250000
Total energy: -487.209742 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -487.209742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -487.897361 (E_RNA)
where:
Base-Base interactions energy: -353.846
where: short stacking energy: -137.717
Base-Backbone interact. energy: -0.038
local terms energy: -134.012932
where:
bonds (distance) C4'-P energy: -13.446
bonds (distance) P-C4' energy: -26.848
flat angles C4'-P-C4' energy: -28.786
flat angles P-C4'-P energy: -17.597
tors. eta vs tors. theta energy: -47.336
Dist. restrs. and SS energy: 0.688 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 335
Temperature: 1.300000
Total energy: -496.682491 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -496.682491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -497.272043 (E_RNA)
where:
Base-Base interactions energy: -357.434
where: short stacking energy: -145.066
Base-Backbone interact. energy: -0.174
local terms energy: -139.663159
where:
bonds (distance) C4'-P energy: -24.321
bonds (distance) P-C4' energy: -25.707
flat angles C4'-P-C4' energy: -28.438
flat angles P-C4'-P energy: -18.973
tors. eta vs tors. theta energy: -42.225
Dist. restrs. and SS energy: 0.590 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 335
Temperature: 1.350000
Total energy: -411.699341 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -411.699341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -414.276231 (E_RNA)
where:
Base-Base interactions energy: -305.480
where: short stacking energy: -119.663
Base-Backbone interact. energy: 3.353
local terms energy: -112.148884
where:
bonds (distance) C4'-P energy: -22.561
bonds (distance) P-C4' energy: -25.367
flat angles C4'-P-C4' energy: -20.655
flat angles P-C4'-P energy: -14.455
tors. eta vs tors. theta energy: -29.111
Dist. restrs. and SS energy: 2.577 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 336
Temperature: 0.900000
Total energy: -563.612453 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.612453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.723917 (E_RNA)
where:
Base-Base interactions energy: -398.369
where: short stacking energy: -157.269
Base-Backbone interact. energy: -0.009
local terms energy: -165.345940
where:
bonds (distance) C4'-P energy: -28.532
bonds (distance) P-C4' energy: -31.999
flat angles C4'-P-C4' energy: -32.551
flat angles P-C4'-P energy: -22.126
tors. eta vs tors. theta energy: -50.138
Dist. restrs. and SS energy: 0.111 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 336
Temperature: 0.950000
Total energy: -546.907675 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.907675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.182119 (E_RNA)
where:
Base-Base interactions energy: -390.916
where: short stacking energy: -154.825
Base-Backbone interact. energy: -0.001
local terms energy: -156.265205
where:
bonds (distance) C4'-P energy: -17.330
bonds (distance) P-C4' energy: -28.116
flat angles C4'-P-C4' energy: -34.281
flat angles P-C4'-P energy: -27.234
tors. eta vs tors. theta energy: -49.304
Dist. restrs. and SS energy: 0.274 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 336
Temperature: 1.000000
Total energy: -553.804013 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.804013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.231577 (E_RNA)
where:
Base-Base interactions energy: -398.906
where: short stacking energy: -158.874
Base-Backbone interact. energy: -0.027
local terms energy: -155.298611
where:
bonds (distance) C4'-P energy: -26.532
bonds (distance) P-C4' energy: -23.109
flat angles C4'-P-C4' energy: -33.746
flat angles P-C4'-P energy: -21.731
tors. eta vs tors. theta energy: -50.181
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: 4
=====================================
Write number: 336
Temperature: 1.050000
Total energy: -533.238581 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.238581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.285582 (E_RNA)
where:
Base-Base interactions energy: -382.273
where: short stacking energy: -148.416
Base-Backbone interact. energy: -0.007
local terms energy: -151.006488
where:
bonds (distance) C4'-P energy: -19.329
bonds (distance) P-C4' energy: -30.716
flat angles C4'-P-C4' energy: -30.401
flat angles P-C4'-P energy: -24.572
tors. eta vs tors. theta energy: -45.989
Dist. restrs. and SS energy: 0.047 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 336
Temperature: 1.100000
Total energy: -529.165612 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.165612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.544572 (E_RNA)
where:
Base-Base interactions energy: -383.015
where: short stacking energy: -154.831
Base-Backbone interact. energy: -0.004
local terms energy: -146.747498
where:
bonds (distance) C4'-P energy: -20.613
bonds (distance) P-C4' energy: -22.939
flat angles C4'-P-C4' energy: -32.166
flat angles P-C4'-P energy: -23.432
tors. eta vs tors. theta energy: -47.597
Dist. restrs. and SS energy: 0.379 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.222 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 336
Temperature: 1.150000
Total energy: -531.443560 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.443560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.783758 (E_RNA)
where:
Base-Base interactions energy: -378.660
where: short stacking energy: -150.313
Base-Backbone interact. energy: -0.021
local terms energy: -153.102824
where:
bonds (distance) C4'-P energy: -22.827
bonds (distance) P-C4' energy: -31.311
flat angles C4'-P-C4' energy: -34.619
flat angles P-C4'-P energy: -15.942
tors. eta vs tors. theta energy: -48.404
Dist. restrs. and SS energy: 0.340 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 336
Temperature: 1.200000
Total energy: -500.294389 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.294389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.710194 (E_RNA)
where:
Base-Base interactions energy: -361.314
where: short stacking energy: -138.651
Base-Backbone interact. energy: -0.004
local terms energy: -139.392593
where:
bonds (distance) C4'-P energy: -18.470
bonds (distance) P-C4' energy: -24.214
flat angles C4'-P-C4' energy: -30.938
flat angles P-C4'-P energy: -22.541
tors. eta vs tors. theta energy: -43.230
Dist. restrs. and SS energy: 0.416 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 336
Temperature: 1.250000
Total energy: -512.979884 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.979884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.318445 (E_RNA)
where:
Base-Base interactions energy: -374.551
where: short stacking energy: -144.743
Base-Backbone interact. energy: -0.458
local terms energy: -138.597410
where:
bonds (distance) C4'-P energy: -21.596
bonds (distance) P-C4' energy: -20.746
flat angles C4'-P-C4' energy: -30.931
flat angles P-C4'-P energy: -18.652
tors. eta vs tors. theta energy: -46.673
Dist. restrs. and SS energy: 0.339 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.288 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 336
Temperature: 1.300000
Total energy: -491.134109 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -491.134109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -491.901668 (E_RNA)
where:
Base-Base interactions energy: -353.202
where: short stacking energy: -136.698
Base-Backbone interact. energy: -0.003
local terms energy: -138.697278
where:
bonds (distance) C4'-P energy: -22.551
bonds (distance) P-C4' energy: -22.378
flat angles C4'-P-C4' energy: -28.154
flat angles P-C4'-P energy: -19.713
tors. eta vs tors. theta energy: -45.901
Dist. restrs. and SS energy: 0.768 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 336
Temperature: 1.350000
Total energy: -405.183905 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -405.183905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -407.004857 (E_RNA)
where:
Base-Base interactions energy: -301.494
where: short stacking energy: -107.173
Base-Backbone interact. energy: -0.458
local terms energy: -105.053029
where:
bonds (distance) C4'-P energy: -18.369
bonds (distance) P-C4' energy: -15.646
flat angles C4'-P-C4' energy: -31.974
flat angles P-C4'-P energy: -9.312
tors. eta vs tors. theta energy: -29.752
Dist. restrs. and SS energy: 1.821 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 337
Temperature: 0.900000
Total energy: -557.613809 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.613809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.730673 (E_RNA)
where:
Base-Base interactions energy: -401.408
where: short stacking energy: -165.407
Base-Backbone interact. energy: -0.284
local terms energy: -156.038243
where:
bonds (distance) C4'-P energy: -22.194
bonds (distance) P-C4' energy: -25.978
flat angles C4'-P-C4' energy: -31.034
flat angles P-C4'-P energy: -24.262
tors. eta vs tors. theta energy: -52.571
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: 2
=====================================
Write number: 337
Temperature: 0.950000
Total energy: -562.866224 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.866224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.049166 (E_RNA)
where:
Base-Base interactions energy: -398.376
where: short stacking energy: -156.131
Base-Backbone interact. energy: -0.007
local terms energy: -164.665728
where:
bonds (distance) C4'-P energy: -27.370
bonds (distance) P-C4' energy: -32.750
flat angles C4'-P-C4' energy: -31.417
flat angles P-C4'-P energy: -26.328
tors. eta vs tors. theta energy: -46.801
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: 5
=====================================
Write number: 337
Temperature: 1.000000
Total energy: -532.572605 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.572605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.699699 (E_RNA)
where:
Base-Base interactions energy: -385.975
where: short stacking energy: -145.900
Base-Backbone interact. energy: -0.362
local terms energy: -146.362803
where:
bonds (distance) C4'-P energy: -29.311
bonds (distance) P-C4' energy: -22.226
flat angles C4'-P-C4' energy: -30.450
flat angles P-C4'-P energy: -19.667
tors. eta vs tors. theta energy: -44.708
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: 4
=====================================
Write number: 337
Temperature: 1.050000
Total energy: -540.675786 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.675786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.952943 (E_RNA)
where:
Base-Base interactions energy: -389.689
where: short stacking energy: -149.843
Base-Backbone interact. energy: -0.336
local terms energy: -150.928286
where:
bonds (distance) C4'-P energy: -25.601
bonds (distance) P-C4' energy: -22.604
flat angles C4'-P-C4' energy: -34.579
flat angles P-C4'-P energy: -20.625
tors. eta vs tors. theta energy: -47.519
Dist. restrs. and SS energy: 0.277 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 337
Temperature: 1.100000
Total energy: -528.674409 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.674409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.115784 (E_RNA)
where:
Base-Base interactions energy: -384.109
where: short stacking energy: -147.274
Base-Backbone interact. energy: -0.551
local terms energy: -144.456451
where:
bonds (distance) C4'-P energy: -18.431
bonds (distance) P-C4' energy: -28.297
flat angles C4'-P-C4' energy: -29.590
flat angles P-C4'-P energy: -23.126
tors. eta vs tors. theta energy: -45.012
Dist. restrs. and SS energy: 0.441 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 337
Temperature: 1.150000
Total energy: -517.690272 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.690272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.482881 (E_RNA)
where:
Base-Base interactions energy: -372.770
where: short stacking energy: -144.290
Base-Backbone interact. energy: -0.225
local terms energy: -145.487339
where:
bonds (distance) C4'-P energy: -28.721
bonds (distance) P-C4' energy: -23.032
flat angles C4'-P-C4' energy: -26.035
flat angles P-C4'-P energy: -21.920
tors. eta vs tors. theta energy: -45.780
Dist. restrs. and SS energy: 0.793 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 337
Temperature: 1.200000
Total energy: -516.806661 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.806661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.746289 (E_RNA)
where:
Base-Base interactions energy: -366.549
where: short stacking energy: -145.438
Base-Backbone interact. energy: -0.003
local terms energy: -151.275854
where:
bonds (distance) C4'-P energy: -24.814
bonds (distance) P-C4' energy: -30.861
flat angles C4'-P-C4' energy: -30.004
flat angles P-C4'-P energy: -20.177
tors. eta vs tors. theta energy: -45.419
Dist. restrs. and SS energy: 0.940 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.082 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 337
Temperature: 1.250000
Total energy: -537.281910 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.281910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.847110 (E_RNA)
where:
Base-Base interactions energy: -376.093
where: short stacking energy: -151.438
Base-Backbone interact. energy: -0.384
local terms energy: -161.369838
where:
bonds (distance) C4'-P energy: -27.469
bonds (distance) P-C4' energy: -31.635
flat angles C4'-P-C4' energy: -29.875
flat angles P-C4'-P energy: -22.761
tors. eta vs tors. theta energy: -49.630
Dist. restrs. and SS energy: 0.565 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 337
Temperature: 1.300000
Total energy: -492.146721 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -492.146721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -492.602156 (E_RNA)
where:
Base-Base interactions energy: -353.386
where: short stacking energy: -135.344
Base-Backbone interact. energy: -0.077
local terms energy: -139.139024
where:
bonds (distance) C4'-P energy: -29.645
bonds (distance) P-C4' energy: -22.204
flat angles C4'-P-C4' energy: -26.093
flat angles P-C4'-P energy: -18.959
tors. eta vs tors. theta energy: -42.239
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: 3
=====================================
Write number: 337
Temperature: 1.350000
Total energy: -436.713906 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -436.713906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -437.531773 (E_RNA)
where:
Base-Base interactions energy: -330.901
where: short stacking energy: -120.134
Base-Backbone interact. energy: 8.257
local terms energy: -114.887147
where:
bonds (distance) C4'-P energy: -17.619
bonds (distance) P-C4' energy: -21.437
flat angles C4'-P-C4' energy: -22.456
flat angles P-C4'-P energy: -21.886
tors. eta vs tors. theta energy: -31.490
Dist. restrs. and SS energy: 0.818 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 338
Temperature: 0.900000
Total energy: -549.260941 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.260941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.327864 (E_RNA)
where:
Base-Base interactions energy: -392.367
where: short stacking energy: -151.524
Base-Backbone interact. energy: -0.002
local terms energy: -156.958974
where:
bonds (distance) C4'-P energy: -25.345
bonds (distance) P-C4' energy: -32.525
flat angles C4'-P-C4' energy: -30.774
flat angles P-C4'-P energy: -22.418
tors. eta vs tors. theta energy: -45.898
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: 8
=====================================
Write number: 338
Temperature: 0.950000
Total energy: -559.439537 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.439537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.873703 (E_RNA)
where:
Base-Base interactions energy: -401.185
where: short stacking energy: -156.422
Base-Backbone interact. energy: -0.161
local terms energy: -158.527780
where:
bonds (distance) C4'-P energy: -29.964
bonds (distance) P-C4' energy: -29.834
flat angles C4'-P-C4' energy: -27.005
flat angles P-C4'-P energy: -24.188
tors. eta vs tors. theta energy: -47.537
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: 4
=====================================
Write number: 338
Temperature: 1.000000
Total energy: -536.551031 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.551031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.693403 (E_RNA)
where:
Base-Base interactions energy: -391.975
where: short stacking energy: -155.688
Base-Backbone interact. energy: -0.070
local terms energy: -145.776237
where:
bonds (distance) C4'-P energy: -14.370
bonds (distance) P-C4' energy: -29.564
flat angles C4'-P-C4' energy: -27.166
flat angles P-C4'-P energy: -26.465
tors. eta vs tors. theta energy: -48.211
Dist. restrs. and SS energy: 0.142 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.128 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 338
Temperature: 1.050000
Total energy: -535.431149 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.431149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.580316 (E_RNA)
where:
Base-Base interactions energy: -390.029
where: short stacking energy: -149.112
Base-Backbone interact. energy: -0.013
local terms energy: -145.538734
where:
bonds (distance) C4'-P energy: -23.978
bonds (distance) P-C4' energy: -27.671
flat angles C4'-P-C4' energy: -27.325
flat angles P-C4'-P energy: -21.921
tors. eta vs tors. theta energy: -44.643
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: 9
=====================================
Write number: 338
Temperature: 1.100000
Total energy: -528.526348 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.526348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.551740 (E_RNA)
where:
Base-Base interactions energy: -381.156
where: short stacking energy: -145.131
Base-Backbone interact. energy: -0.008
local terms energy: -147.387814
where:
bonds (distance) C4'-P energy: -28.935
bonds (distance) P-C4' energy: -23.693
flat angles C4'-P-C4' energy: -30.451
flat angles P-C4'-P energy: -18.130
tors. eta vs tors. theta energy: -46.179
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: 6, replica: 10
=====================================
Write number: 338
Temperature: 1.150000
Total energy: -521.473417 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.473417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.884118 (E_RNA)
where:
Base-Base interactions energy: -369.468
where: short stacking energy: -141.137
Base-Backbone interact. energy: -0.213
local terms energy: -152.202635
where:
bonds (distance) C4'-P energy: -30.105
bonds (distance) P-C4' energy: -29.696
flat angles C4'-P-C4' energy: -30.434
flat angles P-C4'-P energy: -16.759
tors. eta vs tors. theta energy: -45.208
Dist. restrs. and SS energy: 0.411 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 338
Temperature: 1.200000
Total energy: -526.615649 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.615649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.079967 (E_RNA)
where:
Base-Base interactions energy: -382.467
where: short stacking energy: -147.117
Base-Backbone interact. energy: -0.001
local terms energy: -145.277798
where:
bonds (distance) C4'-P energy: -28.749
bonds (distance) P-C4' energy: -19.033
flat angles C4'-P-C4' energy: -27.860
flat angles P-C4'-P energy: -24.110
tors. eta vs tors. theta energy: -45.526
Dist. restrs. and SS energy: 0.464 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.666 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 338
Temperature: 1.250000
Total energy: -514.569959 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.569959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.715300 (E_RNA)
where:
Base-Base interactions energy: -376.837
where: short stacking energy: -142.338
Base-Backbone interact. energy: -0.018
local terms energy: -137.860180
where:
bonds (distance) C4'-P energy: -19.925
bonds (distance) P-C4' energy: -23.449
flat angles C4'-P-C4' energy: -28.429
flat angles P-C4'-P energy: -22.265
tors. eta vs tors. theta energy: -43.792
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: 6
=====================================
Write number: 338
Temperature: 1.300000
Total energy: -492.714436 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -492.714436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -493.204069 (E_RNA)
where:
Base-Base interactions energy: -351.724
where: short stacking energy: -137.071
Base-Backbone interact. energy: 0.391
local terms energy: -141.871205
where:
bonds (distance) C4'-P energy: -21.674
bonds (distance) P-C4' energy: -31.405
flat angles C4'-P-C4' energy: -26.187
flat angles P-C4'-P energy: -21.184
tors. eta vs tors. theta energy: -41.421
Dist. restrs. and SS energy: 0.490 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 338
Temperature: 1.350000
Total energy: -419.680228 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -419.680228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -425.006787 (E_RNA)
where:
Base-Base interactions energy: -304.524
where: short stacking energy: -111.547
Base-Backbone interact. energy: -0.098
local terms energy: -120.385020
where:
bonds (distance) C4'-P energy: -24.314
bonds (distance) P-C4' energy: -18.840
flat angles C4'-P-C4' energy: -25.348
flat angles P-C4'-P energy: -19.181
tors. eta vs tors. theta energy: -32.701
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: 1, replica: 2
=====================================
Write number: 339
Temperature: 0.900000
Total energy: -561.162784 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.162784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.549108 (E_RNA)
where:
Base-Base interactions energy: -392.067
where: short stacking energy: -156.968
Base-Backbone interact. energy: -0.043
local terms energy: -169.439309
where:
bonds (distance) C4'-P energy: -30.254
bonds (distance) P-C4' energy: -31.311
flat angles C4'-P-C4' energy: -33.244
flat angles P-C4'-P energy: -25.565
tors. eta vs tors. theta energy: -49.065
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: 339
Temperature: 0.950000
Total energy: -556.663494 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.663494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.812824 (E_RNA)
where:
Base-Base interactions energy: -394.302
where: short stacking energy: -151.733
Base-Backbone interact. energy: -0.001
local terms energy: -162.510308
where:
bonds (distance) C4'-P energy: -25.714
bonds (distance) P-C4' energy: -30.536
flat angles C4'-P-C4' energy: -31.848
flat angles P-C4'-P energy: -26.526
tors. eta vs tors. theta energy: -47.886
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: 3, replica: 4
=====================================
Write number: 339
Temperature: 1.000000
Total energy: -544.080435 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.080435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.319868 (E_RNA)
where:
Base-Base interactions energy: -390.375
where: short stacking energy: -155.620
Base-Backbone interact. energy: -0.162
local terms energy: -153.783198
where:
bonds (distance) C4'-P energy: -28.408
bonds (distance) P-C4' energy: -22.864
flat angles C4'-P-C4' energy: -32.429
flat angles P-C4'-P energy: -23.503
tors. eta vs tors. theta energy: -46.580
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: 339
Temperature: 1.050000
Total energy: -524.474468 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.474468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.948428 (E_RNA)
where:
Base-Base interactions energy: -376.656
where: short stacking energy: -145.332
Base-Backbone interact. energy: -0.098
local terms energy: -148.194260
where:
bonds (distance) C4'-P energy: -23.995
bonds (distance) P-C4' energy: -26.994
flat angles C4'-P-C4' energy: -28.063
flat angles P-C4'-P energy: -23.431
tors. eta vs tors. theta energy: -45.710
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: 5
=====================================
Write number: 339
Temperature: 1.100000
Total energy: -524.786867 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.786867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.249873 (E_RNA)
where:
Base-Base interactions energy: -373.925
where: short stacking energy: -141.771
Base-Backbone interact. energy: 0.780
local terms energy: -152.104942
where:
bonds (distance) C4'-P energy: -29.201
bonds (distance) P-C4' energy: -23.166
flat angles C4'-P-C4' energy: -27.757
flat angles P-C4'-P energy: -24.547
tors. eta vs tors. theta energy: -47.434
Dist. restrs. and SS energy: 0.463 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 339
Temperature: 1.150000
Total energy: -530.698288 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.698288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.850328 (E_RNA)
where:
Base-Base interactions energy: -377.957
where: short stacking energy: -147.264
Base-Backbone interact. energy: -0.003
local terms energy: -152.889509
where:
bonds (distance) C4'-P energy: -24.180
bonds (distance) P-C4' energy: -27.764
flat angles C4'-P-C4' energy: -31.727
flat angles P-C4'-P energy: -22.032
tors. eta vs tors. theta energy: -47.188
Dist. restrs. and SS energy: 0.152 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 339
Temperature: 1.200000
Total energy: -521.646959 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.646959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.968253 (E_RNA)
where:
Base-Base interactions energy: -377.764
where: short stacking energy: -149.355
Base-Backbone interact. energy: -0.642
local terms energy: -143.561419
where:
bonds (distance) C4'-P energy: -21.706
bonds (distance) P-C4' energy: -26.043
flat angles C4'-P-C4' energy: -28.567
flat angles P-C4'-P energy: -19.428
tors. eta vs tors. theta energy: -47.817
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: 1
=====================================
Write number: 339
Temperature: 1.250000
Total energy: -512.814147 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.814147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.276407 (E_RNA)
where:
Base-Base interactions energy: -369.951
where: short stacking energy: -144.546
Base-Backbone interact. energy: -0.069
local terms energy: -143.256168
where:
bonds (distance) C4'-P energy: -26.856
bonds (distance) P-C4' energy: -16.455
flat angles C4'-P-C4' energy: -31.456
flat angles P-C4'-P energy: -25.874
tors. eta vs tors. theta energy: -42.615
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: 6
=====================================
Write number: 339
Temperature: 1.300000
Total energy: -486.553745 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -486.553745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -487.051920 (E_RNA)
where:
Base-Base interactions energy: -352.594
where: short stacking energy: -133.707
Base-Backbone interact. energy: -0.058
local terms energy: -134.399928
where:
bonds (distance) C4'-P energy: -29.233
bonds (distance) P-C4' energy: -23.951
flat angles C4'-P-C4' energy: -24.780
flat angles P-C4'-P energy: -16.219
tors. eta vs tors. theta energy: -40.217
Dist. restrs. and SS energy: 0.498 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 339
Temperature: 1.350000
Total energy: -438.986424 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -438.986424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -442.544356 (E_RNA)
where:
Base-Base interactions energy: -326.156
where: short stacking energy: -118.195
Base-Backbone interact. energy: 3.566
local terms energy: -119.953681
where:
bonds (distance) C4'-P energy: -19.887
bonds (distance) P-C4' energy: -25.545
flat angles C4'-P-C4' energy: -18.918
flat angles P-C4'-P energy: -21.167
tors. eta vs tors. theta energy: -34.436
Dist. restrs. and SS energy: 3.558 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 340
Temperature: 0.900000
Total energy: -560.099034 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.099034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.302441 (E_RNA)
where:
Base-Base interactions energy: -397.344
where: short stacking energy: -157.535
Base-Backbone interact. energy: -0.001
local terms energy: -163.112060
where:
bonds (distance) C4'-P energy: -25.582
bonds (distance) P-C4' energy: -28.250
flat angles C4'-P-C4' energy: -32.395
flat angles P-C4'-P energy: -28.890
tors. eta vs tors. theta energy: -47.995
Dist. restrs. and SS energy: 0.203 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.155 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 340
Temperature: 0.950000
Total energy: -562.509745 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.509745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.582189 (E_RNA)
where:
Base-Base interactions energy: -393.589
where: short stacking energy: -158.065
Base-Backbone interact. energy: -0.395
local terms energy: -168.598645
where:
bonds (distance) C4'-P energy: -31.213
bonds (distance) P-C4' energy: -32.387
flat angles C4'-P-C4' energy: -33.096
flat angles P-C4'-P energy: -23.452
tors. eta vs tors. theta energy: -48.451
Dist. restrs. and SS energy: 0.072 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 340
Temperature: 1.000000
Total energy: -550.084584 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.084584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.278517 (E_RNA)
where:
Base-Base interactions energy: -394.503
where: short stacking energy: -157.365
Base-Backbone interact. energy: -0.012
local terms energy: -155.762711
where:
bonds (distance) C4'-P energy: -26.200
bonds (distance) P-C4' energy: -24.116
flat angles C4'-P-C4' energy: -35.023
flat angles P-C4'-P energy: -21.388
tors. eta vs tors. theta energy: -49.035
Dist. restrs. and SS energy: 0.194 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 340
Temperature: 1.050000
Total energy: -534.697149 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.697149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.124050 (E_RNA)
where:
Base-Base interactions energy: -377.612
where: short stacking energy: -151.020
Base-Backbone interact. energy: 0.161
local terms energy: -157.672803
where:
bonds (distance) C4'-P energy: -28.248
bonds (distance) P-C4' energy: -31.473
flat angles C4'-P-C4' energy: -28.082
flat angles P-C4'-P energy: -24.602
tors. eta vs tors. theta energy: -45.267
Dist. restrs. and SS energy: 0.427 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 340
Temperature: 1.100000
Total energy: -526.229853 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.229853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.416665 (E_RNA)
where:
Base-Base interactions energy: -382.673
where: short stacking energy: -151.179
Base-Backbone interact. energy: -0.476
local terms energy: -144.891318
where:
bonds (distance) C4'-P energy: -25.863
bonds (distance) P-C4' energy: -27.815
flat angles C4'-P-C4' energy: -27.163
flat angles P-C4'-P energy: -19.541
tors. eta vs tors. theta energy: -44.509
Dist. restrs. and SS energy: 0.187 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.624 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 340
Temperature: 1.150000
Total energy: -515.573108 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.573108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.121687 (E_RNA)
where:
Base-Base interactions energy: -360.873
where: short stacking energy: -137.884
Base-Backbone interact. energy: -0.587
local terms energy: -154.662010
where:
bonds (distance) C4'-P energy: -28.401
bonds (distance) P-C4' energy: -32.301
flat angles C4'-P-C4' energy: -27.144
flat angles P-C4'-P energy: -20.584
tors. eta vs tors. theta energy: -46.233
Dist. restrs. and SS energy: 0.549 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 340
Temperature: 1.200000
Total energy: -513.158597 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.158597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.878989 (E_RNA)
where:
Base-Base interactions energy: -364.400
where: short stacking energy: -141.381
Base-Backbone interact. energy: 0.286
local terms energy: -149.764411
where:
bonds (distance) C4'-P energy: -25.187
bonds (distance) P-C4' energy: -25.491
flat angles C4'-P-C4' energy: -29.628
flat angles P-C4'-P energy: -21.455
tors. eta vs tors. theta energy: -48.004
Dist. restrs. and SS energy: 0.720 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 340
Temperature: 1.250000
Total energy: -494.398267 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -494.398267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -495.105686 (E_RNA)
where:
Base-Base interactions energy: -363.168
where: short stacking energy: -140.892
Base-Backbone interact. energy: -0.005
local terms energy: -131.932679
where:
bonds (distance) C4'-P energy: -23.928
bonds (distance) P-C4' energy: -18.809
flat angles C4'-P-C4' energy: -29.739
flat angles P-C4'-P energy: -18.332
tors. eta vs tors. theta energy: -41.125
Dist. restrs. and SS energy: 0.707 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 340
Temperature: 1.300000
Total energy: -496.347658 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -496.347658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -496.741933 (E_RNA)
where:
Base-Base interactions energy: -357.449
where: short stacking energy: -140.096
Base-Backbone interact. energy: -0.013
local terms energy: -139.279765
where:
bonds (distance) C4'-P energy: -25.724
bonds (distance) P-C4' energy: -23.489
flat angles C4'-P-C4' energy: -27.544
flat angles P-C4'-P energy: -18.318
tors. eta vs tors. theta energy: -44.205
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: 3
=====================================
Write number: 340
Temperature: 1.350000
Total energy: -423.763567 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -423.763567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -425.823816 (E_RNA)
where:
Base-Base interactions energy: -320.760
where: short stacking energy: -118.826
Base-Backbone interact. energy: 2.084
local terms energy: -107.148314
where:
bonds (distance) C4'-P energy: -12.987
bonds (distance) P-C4' energy: -20.452
flat angles C4'-P-C4' energy: -22.913
flat angles P-C4'-P energy: -17.922
tors. eta vs tors. theta energy: -32.875
Dist. restrs. and SS energy: 2.060 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 341
Temperature: 0.900000
Total energy: -563.505075 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.505075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.749068 (E_RNA)
where:
Base-Base interactions energy: -397.977
where: short stacking energy: -157.286
Base-Backbone interact. energy: -0.006
local terms energy: -165.765706
where:
bonds (distance) C4'-P energy: -27.086
bonds (distance) P-C4' energy: -29.337
flat angles C4'-P-C4' energy: -33.122
flat angles P-C4'-P energy: -24.802
tors. eta vs tors. theta energy: -51.419
Dist. restrs. and SS energy: 0.244 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 341
Temperature: 0.950000
Total energy: -557.573736 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.573736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.768248 (E_RNA)
where:
Base-Base interactions energy: -392.491
where: short stacking energy: -151.776
Base-Backbone interact. energy: -0.002
local terms energy: -165.670986
where:
bonds (distance) C4'-P energy: -22.914
bonds (distance) P-C4' energy: -32.109
flat angles C4'-P-C4' energy: -33.188
flat angles P-C4'-P energy: -26.180
tors. eta vs tors. theta energy: -51.280
Dist. restrs. and SS energy: 0.195 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.396 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 341
Temperature: 1.000000
Total energy: -536.782447 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.782447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.985343 (E_RNA)
where:
Base-Base interactions energy: -379.144
where: short stacking energy: -142.158
Base-Backbone interact. energy: -0.126
local terms energy: -157.715614
where:
bonds (distance) C4'-P energy: -25.618
bonds (distance) P-C4' energy: -30.885
flat angles C4'-P-C4' energy: -30.950
flat angles P-C4'-P energy: -25.055
tors. eta vs tors. theta energy: -45.208
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: 9
=====================================
Write number: 341
Temperature: 1.050000
Total energy: -527.647114 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.647114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.825199 (E_RNA)
where:
Base-Base interactions energy: -377.703
where: short stacking energy: -147.475
Base-Backbone interact. energy: -0.078
local terms energy: -150.219437
where:
bonds (distance) C4'-P energy: -25.108
bonds (distance) P-C4' energy: -30.486
flat angles C4'-P-C4' energy: -28.881
flat angles P-C4'-P energy: -22.156
tors. eta vs tors. theta energy: -43.588
Dist. restrs. and SS energy: 0.178 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.175 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 341
Temperature: 1.100000
Total energy: -523.370226 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.370226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.674994 (E_RNA)
where:
Base-Base interactions energy: -373.859
where: short stacking energy: -142.805
Base-Backbone interact. energy: -0.010
local terms energy: -149.805926
where:
bonds (distance) C4'-P energy: -23.154
bonds (distance) P-C4' energy: -27.722
flat angles C4'-P-C4' energy: -31.049
flat angles P-C4'-P energy: -20.689
tors. eta vs tors. theta energy: -47.192
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: 5
=====================================
Write number: 341
Temperature: 1.150000
Total energy: -513.040161 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.040161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.442672 (E_RNA)
where:
Base-Base interactions energy: -369.576
where: short stacking energy: -143.395
Base-Backbone interact. energy: -0.167
local terms energy: -143.699785
where:
bonds (distance) C4'-P energy: -22.771
bonds (distance) P-C4' energy: -29.227
flat angles C4'-P-C4' energy: -28.117
flat angles P-C4'-P energy: -18.702
tors. eta vs tors. theta energy: -44.883
Dist. restrs. and SS energy: 0.403 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 341
Temperature: 1.200000
Total energy: -505.492531 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.492531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.999285 (E_RNA)
where:
Base-Base interactions energy: -368.829
where: short stacking energy: -142.431
Base-Backbone interact. energy: -0.161
local terms energy: -137.009522
where:
bonds (distance) C4'-P energy: -29.916
bonds (distance) P-C4' energy: -14.894
flat angles C4'-P-C4' energy: -26.556
flat angles P-C4'-P energy: -20.635
tors. eta vs tors. theta energy: -45.009
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: 6
=====================================
Write number: 341
Temperature: 1.250000
Total energy: -495.787451 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -495.787451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -496.022001 (E_RNA)
where:
Base-Base interactions energy: -372.160
where: short stacking energy: -141.689
Base-Backbone interact. energy: -0.019
local terms energy: -123.843123
where:
bonds (distance) C4'-P energy: -15.974
bonds (distance) P-C4' energy: -24.332
flat angles C4'-P-C4' energy: -22.458
flat angles P-C4'-P energy: -20.489
tors. eta vs tors. theta energy: -40.590
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: 341
Temperature: 1.300000
Total energy: -488.427697 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -488.427697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -488.766082 (E_RNA)
where:
Base-Base interactions energy: -354.922
where: short stacking energy: -134.364
Base-Backbone interact. energy: -0.012
local terms energy: -133.832056
where:
bonds (distance) C4'-P energy: -23.448
bonds (distance) P-C4' energy: -19.209
flat angles C4'-P-C4' energy: -28.963
flat angles P-C4'-P energy: -19.796
tors. eta vs tors. theta energy: -42.417
Dist. restrs. and SS energy: 0.338 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 341
Temperature: 1.350000
Total energy: -419.163289 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -419.163289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -423.107167 (E_RNA)
where:
Base-Base interactions energy: -302.075
where: short stacking energy: -112.020
Base-Backbone interact. energy: -1.024
local terms energy: -123.489481
where:
bonds (distance) C4'-P energy: -23.383
bonds (distance) P-C4' energy: -24.152
flat angles C4'-P-C4' energy: -24.225
flat angles P-C4'-P energy: -18.267
tors. eta vs tors. theta energy: -33.463
Dist. restrs. and SS energy: 3.944 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.481 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 342
Temperature: 0.900000
Total energy: -559.648985 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.648985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.925209 (E_RNA)
where:
Base-Base interactions energy: -402.097
where: short stacking energy: -158.870
Base-Backbone interact. energy: -0.003
local terms energy: -157.825012
where:
bonds (distance) C4'-P energy: -27.800
bonds (distance) P-C4' energy: -28.634
flat angles C4'-P-C4' energy: -31.833
flat angles P-C4'-P energy: -19.703
tors. eta vs tors. theta energy: -49.854
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: 2
=====================================
Write number: 342
Temperature: 0.950000
Total energy: -556.086787 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.086787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.187353 (E_RNA)
where:
Base-Base interactions energy: -397.598
where: short stacking energy: -156.366
Base-Backbone interact. energy: -0.016
local terms energy: -158.573775
where:
bonds (distance) C4'-P energy: -28.615
bonds (distance) P-C4' energy: -29.285
flat angles C4'-P-C4' energy: -29.562
flat angles P-C4'-P energy: -22.349
tors. eta vs tors. theta energy: -48.763
Dist. restrs. and SS energy: 0.101 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 342
Temperature: 1.000000
Total energy: -546.799656 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.799656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.936390 (E_RNA)
where:
Base-Base interactions energy: -388.003
where: short stacking energy: -155.154
Base-Backbone interact. energy: -0.031
local terms energy: -158.902831
where:
bonds (distance) C4'-P energy: -27.120
bonds (distance) P-C4' energy: -31.838
flat angles C4'-P-C4' energy: -26.586
flat angles P-C4'-P energy: -23.397
tors. eta vs tors. theta energy: -49.961
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: 4, replica: 9
=====================================
Write number: 342
Temperature: 1.050000
Total energy: -528.475776 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.475776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.829047 (E_RNA)
where:
Base-Base interactions energy: -376.253
where: short stacking energy: -146.713
Base-Backbone interact. energy: -0.182
local terms energy: -152.393994
where:
bonds (distance) C4'-P energy: -25.091
bonds (distance) P-C4' energy: -31.128
flat angles C4'-P-C4' energy: -31.526
flat angles P-C4'-P energy: -21.106
tors. eta vs tors. theta energy: -43.543
Dist. restrs. and SS energy: 0.353 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 342
Temperature: 1.100000
Total energy: -523.437955 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.437955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.934605 (E_RNA)
where:
Base-Base interactions energy: -377.022
where: short stacking energy: -149.365
Base-Backbone interact. energy: -0.674
local terms energy: -147.114195
where:
bonds (distance) C4'-P energy: -21.576
bonds (distance) P-C4' energy: -28.638
flat angles C4'-P-C4' energy: -28.917
flat angles P-C4'-P energy: -20.884
tors. eta vs tors. theta energy: -47.099
Dist. restrs. and SS energy: 0.497 (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: 5
=====================================
Write number: 342
Temperature: 1.150000
Total energy: -515.030094 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.030094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.231919 (E_RNA)
where:
Base-Base interactions energy: -371.351
where: short stacking energy: -141.961
Base-Backbone interact. energy: -0.425
local terms energy: -143.455981
where:
bonds (distance) C4'-P energy: -23.628
bonds (distance) P-C4' energy: -21.244
flat angles C4'-P-C4' energy: -31.510
flat angles P-C4'-P energy: -19.496
tors. eta vs tors. theta energy: -47.578
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: 6
=====================================
Write number: 342
Temperature: 1.200000
Total energy: -514.273358 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.273358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.669531 (E_RNA)
where:
Base-Base interactions energy: -373.286
where: short stacking energy: -143.078
Base-Backbone interact. energy: -0.281
local terms energy: -141.102938
where:
bonds (distance) C4'-P energy: -23.047
bonds (distance) P-C4' energy: -25.332
flat angles C4'-P-C4' energy: -26.883
flat angles P-C4'-P energy: -21.840
tors. eta vs tors. theta energy: -44.001
Dist. restrs. and SS energy: 0.396 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 342
Temperature: 1.250000
Total energy: -482.422437 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -482.422437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -482.900859 (E_RNA)
where:
Base-Base interactions energy: -353.833
where: short stacking energy: -130.407
Base-Backbone interact. energy: -0.018
local terms energy: -129.957393
where:
bonds (distance) C4'-P energy: -20.392
bonds (distance) P-C4' energy: -24.237
flat angles C4'-P-C4' energy: -24.189
flat angles P-C4'-P energy: -14.888
tors. eta vs tors. theta energy: -46.251
Dist. restrs. and SS energy: 0.478 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.908 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 342
Temperature: 1.300000
Total energy: -487.567201 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -487.567201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -488.023829 (E_RNA)
where:
Base-Base interactions energy: -356.634
where: short stacking energy: -127.810
Base-Backbone interact. energy: -0.809
local terms energy: -130.790217
where:
bonds (distance) C4'-P energy: -16.505
bonds (distance) P-C4' energy: -27.727
flat angles C4'-P-C4' energy: -27.598
flat angles P-C4'-P energy: -19.418
tors. eta vs tors. theta energy: -39.543
Dist. restrs. and SS energy: 0.457 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.209 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 342
Temperature: 1.350000
Total energy: -409.190932 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -409.190932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -412.014242 (E_RNA)
where:
Base-Base interactions energy: -306.108
where: short stacking energy: -114.970
Base-Backbone interact. energy: 0.118
local terms energy: -106.174518
where:
bonds (distance) C4'-P energy: -21.333
bonds (distance) P-C4' energy: -19.417
flat angles C4'-P-C4' energy: -23.009
flat angles P-C4'-P energy: -13.213
tors. eta vs tors. theta energy: -29.203
Dist. restrs. and SS energy: 2.823 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.150 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 343
Temperature: 0.900000
Total energy: -571.800547 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -571.800547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -572.013132 (E_RNA)
where:
Base-Base interactions energy: -405.299
where: short stacking energy: -166.186
Base-Backbone interact. energy: -0.046
local terms energy: -166.668501
where:
bonds (distance) C4'-P energy: -27.012
bonds (distance) P-C4' energy: -31.758
flat angles C4'-P-C4' energy: -32.809
flat angles P-C4'-P energy: -26.050
tors. eta vs tors. theta energy: -49.039
Dist. restrs. and SS energy: 0.213 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 343
Temperature: 0.950000
Total energy: -557.203572 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.203572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.378291 (E_RNA)
where:
Base-Base interactions energy: -397.885
where: short stacking energy: -155.458
Base-Backbone interact. energy: -0.009
local terms energy: -159.574058
where:
bonds (distance) C4'-P energy: -22.873
bonds (distance) P-C4' energy: -31.395
flat angles C4'-P-C4' energy: -36.162
flat angles P-C4'-P energy: -20.191
tors. eta vs tors. theta energy: -48.953
Dist. restrs. and SS energy: 0.175 (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: 343
Temperature: 1.000000
Total energy: -539.789770 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.789770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.977250 (E_RNA)
where:
Base-Base interactions energy: -397.222
where: short stacking energy: -153.060
Base-Backbone interact. energy: -0.004
local terms energy: -142.751012
where:
bonds (distance) C4'-P energy: -21.730
bonds (distance) P-C4' energy: -24.729
flat angles C4'-P-C4' energy: -29.711
flat angles P-C4'-P energy: -20.586
tors. eta vs tors. theta energy: -45.995
Dist. restrs. and SS energy: 0.187 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 343
Temperature: 1.050000
Total energy: -526.315363 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.315363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.710196 (E_RNA)
where:
Base-Base interactions energy: -375.686
where: short stacking energy: -145.198
Base-Backbone interact. energy: -0.140
local terms energy: -151.831916
where:
bonds (distance) C4'-P energy: -26.155
bonds (distance) P-C4' energy: -29.470
flat angles C4'-P-C4' energy: -30.576
flat angles P-C4'-P energy: -18.973
tors. eta vs tors. theta energy: -46.659
Dist. restrs. and SS energy: 0.395 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.947 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 343
Temperature: 1.100000
Total energy: -522.096611 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.096611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.571396 (E_RNA)
where:
Base-Base interactions energy: -368.994
where: short stacking energy: -137.806
Base-Backbone interact. energy: -0.408
local terms energy: -153.170269
where:
bonds (distance) C4'-P energy: -24.683
bonds (distance) P-C4' energy: -32.126
flat angles C4'-P-C4' energy: -28.435
flat angles P-C4'-P energy: -19.779
tors. eta vs tors. theta energy: -48.148
Dist. restrs. and SS energy: 0.475 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 343
Temperature: 1.150000
Total energy: -524.142875 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.142875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.564907 (E_RNA)
where:
Base-Base interactions energy: -382.427
where: short stacking energy: -148.176
Base-Backbone interact. energy: -0.794
local terms energy: -141.344009
where:
bonds (distance) C4'-P energy: -19.975
bonds (distance) P-C4' energy: -26.310
flat angles C4'-P-C4' energy: -29.858
flat angles P-C4'-P energy: -22.797
tors. eta vs tors. theta energy: -42.403
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: 5
=====================================
Write number: 343
Temperature: 1.200000
Total energy: -518.929973 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.929973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.197500 (E_RNA)
where:
Base-Base interactions energy: -368.447
where: short stacking energy: -141.421
Base-Backbone interact. energy: -0.012
local terms energy: -150.738309
where:
bonds (distance) C4'-P energy: -20.908
bonds (distance) P-C4' energy: -29.887
flat angles C4'-P-C4' energy: -32.467
flat angles P-C4'-P energy: -21.843
tors. eta vs tors. theta energy: -45.633
Dist. restrs. and SS energy: 0.268 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 343
Temperature: 1.250000
Total energy: -488.460719 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -488.460719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -489.053676 (E_RNA)
where:
Base-Base interactions energy: -360.139
where: short stacking energy: -134.699
Base-Backbone interact. energy: -0.003
local terms energy: -128.927285
where:
bonds (distance) C4'-P energy: -19.096
bonds (distance) P-C4' energy: -20.719
flat angles C4'-P-C4' energy: -25.924
flat angles P-C4'-P energy: -18.314
tors. eta vs tors. theta energy: -44.873
Dist. restrs. and SS energy: 0.593 (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: 1
=====================================
Write number: 343
Temperature: 1.300000
Total energy: -480.736439 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -480.736439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -481.073725 (E_RNA)
where:
Base-Base interactions energy: -359.644
where: short stacking energy: -141.159
Base-Backbone interact. energy: -0.192
local terms energy: -122.505018
where:
bonds (distance) C4'-P energy: -17.781
bonds (distance) P-C4' energy: -23.873
flat angles C4'-P-C4' energy: -22.200
flat angles P-C4'-P energy: -18.274
tors. eta vs tors. theta energy: -40.378
Dist. restrs. and SS energy: 0.337 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.268 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 343
Temperature: 1.350000
Total energy: -429.256155 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -429.256155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -431.499410 (E_RNA)
where:
Base-Base interactions energy: -322.505
where: short stacking energy: -121.686
Base-Backbone interact. energy: 1.242
local terms energy: -110.236497
where:
bonds (distance) C4'-P energy: -14.510
bonds (distance) P-C4' energy: -15.858
flat angles C4'-P-C4' energy: -26.960
flat angles P-C4'-P energy: -20.688
tors. eta vs tors. theta energy: -32.220
Dist. restrs. and SS energy: 2.243 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 344
Temperature: 0.900000
Total energy: -572.227079 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -572.227079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -572.394906 (E_RNA)
where:
Base-Base interactions energy: -401.037
where: short stacking energy: -154.554
Base-Backbone interact. energy: -0.001
local terms energy: -171.357018
where:
bonds (distance) C4'-P energy: -30.549
bonds (distance) P-C4' energy: -28.419
flat angles C4'-P-C4' energy: -34.706
flat angles P-C4'-P energy: -27.112
tors. eta vs tors. theta energy: -50.571
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: 2
=====================================
Write number: 344
Temperature: 0.950000
Total energy: -552.242386 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.242386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.483479 (E_RNA)
where:
Base-Base interactions energy: -395.119
where: short stacking energy: -158.406
Base-Backbone interact. energy: -0.018
local terms energy: -157.346458
where:
bonds (distance) C4'-P energy: -25.498
bonds (distance) P-C4' energy: -26.102
flat angles C4'-P-C4' energy: -32.368
flat angles P-C4'-P energy: -22.681
tors. eta vs tors. theta energy: -50.696
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: 4
=====================================
Write number: 344
Temperature: 1.000000
Total energy: -546.719505 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.719505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.786109 (E_RNA)
where:
Base-Base interactions energy: -395.397
where: short stacking energy: -156.343
Base-Backbone interact. energy: -0.001
local terms energy: -151.387866
where:
bonds (distance) C4'-P energy: -25.853
bonds (distance) P-C4' energy: -23.344
flat angles C4'-P-C4' energy: -31.871
flat angles P-C4'-P energy: -22.678
tors. eta vs tors. theta energy: -47.642
Dist. restrs. and SS energy: 0.067 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 344
Temperature: 1.050000
Total energy: -540.415748 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.415748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.573264 (E_RNA)
where:
Base-Base interactions energy: -390.062
where: short stacking energy: -151.351
Base-Backbone interact. energy: -0.011
local terms energy: -151.503500
where:
bonds (distance) C4'-P energy: -23.581
bonds (distance) P-C4' energy: -25.061
flat angles C4'-P-C4' energy: -31.202
flat angles P-C4'-P energy: -21.988
tors. eta vs tors. theta energy: -49.673
Dist. restrs. and SS energy: 0.158 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.003 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 344
Temperature: 1.100000
Total energy: -528.323708 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.323708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.694813 (E_RNA)
where:
Base-Base interactions energy: -381.837
where: short stacking energy: -153.337
Base-Backbone interact. energy: -0.016
local terms energy: -146.841791
where:
bonds (distance) C4'-P energy: -20.339
bonds (distance) P-C4' energy: -26.735
flat angles C4'-P-C4' energy: -30.143
flat angles P-C4'-P energy: -23.129
tors. eta vs tors. theta energy: -46.495
Dist. restrs. and SS energy: 0.371 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 344
Temperature: 1.150000
Total energy: -518.408937 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.408937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.653381 (E_RNA)
where:
Base-Base interactions energy: -369.055
where: short stacking energy: -143.800
Base-Backbone interact. energy: -0.000
local terms energy: -149.598095
where:
bonds (distance) C4'-P energy: -24.957
bonds (distance) P-C4' energy: -23.430
flat angles C4'-P-C4' energy: -31.735
flat angles P-C4'-P energy: -25.101
tors. eta vs tors. theta energy: -44.376
Dist. restrs. and SS energy: 0.244 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 344
Temperature: 1.200000
Total energy: -492.530288 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -492.530288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -492.782495 (E_RNA)
where:
Base-Base interactions energy: -366.416
where: short stacking energy: -138.208
Base-Backbone interact. energy: -0.242
local terms energy: -126.124202
where:
bonds (distance) C4'-P energy: -19.253
bonds (distance) P-C4' energy: -19.243
flat angles C4'-P-C4' energy: -27.615
flat angles P-C4'-P energy: -19.477
tors. eta vs tors. theta energy: -40.536
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: 5
=====================================
Write number: 344
Temperature: 1.250000
Total energy: -506.679509 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.679509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.903347 (E_RNA)
where:
Base-Base interactions energy: -362.311
where: short stacking energy: -136.019
Base-Backbone interact. energy: -0.094
local terms energy: -144.497722
where:
bonds (distance) C4'-P energy: -21.461
bonds (distance) P-C4' energy: -27.876
flat angles C4'-P-C4' energy: -28.882
flat angles P-C4'-P energy: -21.086
tors. eta vs tors. theta energy: -45.193
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: 344
Temperature: 1.300000
Total energy: -476.007537 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -476.007537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -476.776949 (E_RNA)
where:
Base-Base interactions energy: -352.531
where: short stacking energy: -128.982
Base-Backbone interact. energy: 2.101
local terms energy: -126.347074
where:
bonds (distance) C4'-P energy: -20.460
bonds (distance) P-C4' energy: -24.417
flat angles C4'-P-C4' energy: -24.439
flat angles P-C4'-P energy: -20.321
tors. eta vs tors. theta energy: -36.710
Dist. restrs. and SS energy: 0.769 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 344
Temperature: 1.350000
Total energy: -431.531383 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -431.531383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -433.334770 (E_RNA)
where:
Base-Base interactions energy: -313.445
where: short stacking energy: -117.916
Base-Backbone interact. energy: -0.263
local terms energy: -119.626114
where:
bonds (distance) C4'-P energy: -27.046
bonds (distance) P-C4' energy: -20.530
flat angles C4'-P-C4' energy: -23.794
flat angles P-C4'-P energy: -17.142
tors. eta vs tors. theta energy: -31.115
Dist. restrs. and SS energy: 1.803 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 8
=====================================
Write number: 345
Temperature: 0.900000
Total energy: -559.745952 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.745952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.148499 (E_RNA)
where:
Base-Base interactions energy: -393.631
where: short stacking energy: -152.920
Base-Backbone interact. energy: -0.000
local terms energy: -167.974981
where:
bonds (distance) C4'-P energy: -29.005
bonds (distance) P-C4' energy: -33.340
flat angles C4'-P-C4' energy: -33.852
flat angles P-C4'-P energy: -24.598
tors. eta vs tors. theta energy: -47.179
Dist. restrs. and SS energy: 0.403 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.458 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 345
Temperature: 0.950000
Total energy: -551.177877 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.177877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.724145 (E_RNA)
where:
Base-Base interactions energy: -393.741
where: short stacking energy: -158.379
Base-Backbone interact. energy: -0.000
local terms energy: -157.982586
where:
bonds (distance) C4'-P energy: -28.166
bonds (distance) P-C4' energy: -22.388
flat angles C4'-P-C4' energy: -31.805
flat angles P-C4'-P energy: -28.079
tors. eta vs tors. theta energy: -47.544
Dist. restrs. and SS energy: 0.546 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 345
Temperature: 1.000000
Total energy: -542.667602 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.667602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.828307 (E_RNA)
where:
Base-Base interactions energy: -385.789
where: short stacking energy: -150.701
Base-Backbone interact. energy: -0.000
local terms energy: -157.142893
where:
bonds (distance) C4'-P energy: -28.441
bonds (distance) P-C4' energy: -22.840
flat angles C4'-P-C4' energy: -33.308
flat angles P-C4'-P energy: -24.715
tors. eta vs tors. theta energy: -47.839
Dist. restrs. and SS energy: 0.161 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.104 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 345
Temperature: 1.050000
Total energy: -518.472647 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.472647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.899703 (E_RNA)
where:
Base-Base interactions energy: -373.580
where: short stacking energy: -149.207
Base-Backbone interact. energy: -0.004
local terms energy: -145.951710
where:
bonds (distance) C4'-P energy: -29.318
bonds (distance) P-C4' energy: -23.879
flat angles C4'-P-C4' energy: -26.840
flat angles P-C4'-P energy: -22.280
tors. eta vs tors. theta energy: -43.635
Dist. restrs. and SS energy: 0.427 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.637 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 345
Temperature: 1.100000
Total energy: -534.512834 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.512834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.210788 (E_RNA)
where:
Base-Base interactions energy: -376.056
where: short stacking energy: -148.079
Base-Backbone interact. energy: -0.008
local terms energy: -162.602094
where:
bonds (distance) C4'-P energy: -29.318
bonds (distance) P-C4' energy: -30.379
flat angles C4'-P-C4' energy: -33.761
flat angles P-C4'-P energy: -22.556
tors. eta vs tors. theta energy: -46.587
Dist. restrs. and SS energy: 0.698 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.455 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 345
Temperature: 1.150000
Total energy: -512.896410 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.896410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.043233 (E_RNA)
where:
Base-Base interactions energy: -366.852
where: short stacking energy: -139.147
Base-Backbone interact. energy: -0.035
local terms energy: -146.155715
where:
bonds (distance) C4'-P energy: -21.250
bonds (distance) P-C4' energy: -28.183
flat angles C4'-P-C4' energy: -32.180
flat angles P-C4'-P energy: -23.747
tors. eta vs tors. theta energy: -40.796
Dist. restrs. and SS energy: 0.147 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 345
Temperature: 1.200000
Total energy: -491.231751 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -491.231751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -491.511426 (E_RNA)
where:
Base-Base interactions energy: -352.937
where: short stacking energy: -132.182
Base-Backbone interact. energy: -0.218
local terms energy: -139.002479
where:
bonds (distance) C4'-P energy: -18.677
bonds (distance) P-C4' energy: -25.359
flat angles C4'-P-C4' energy: -31.354
flat angles P-C4'-P energy: -20.278
tors. eta vs tors. theta energy: -43.333
Dist. restrs. and SS energy: 0.280 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.646 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 345
Temperature: 1.250000
Total energy: -510.227704 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.227704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.585729 (E_RNA)
where:
Base-Base interactions energy: -361.078
where: short stacking energy: -136.836
Base-Backbone interact. energy: -0.473
local terms energy: -149.034749
where:
bonds (distance) C4'-P energy: -28.769
bonds (distance) P-C4' energy: -24.744
flat angles C4'-P-C4' energy: -32.675
flat angles P-C4'-P energy: -20.838
tors. eta vs tors. theta energy: -42.009
Dist. restrs. and SS energy: 0.358 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 345
Temperature: 1.300000
Total energy: -456.903726 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -456.903726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -458.318532 (E_RNA)
where:
Base-Base interactions energy: -327.057
where: short stacking energy: -123.099
Base-Backbone interact. energy: 4.171
local terms energy: -136.521081
where:
bonds (distance) C4'-P energy: -23.609
bonds (distance) P-C4' energy: -22.420
flat angles C4'-P-C4' energy: -29.358
flat angles P-C4'-P energy: -21.446
tors. eta vs tors. theta energy: -39.688
Dist. restrs. and SS energy: 1.415 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.089 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 345
Temperature: 1.350000
Total energy: -434.746245 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -434.746245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -436.352765 (E_RNA)
where:
Base-Base interactions energy: -321.350
where: short stacking energy: -118.363
Base-Backbone interact. energy: 1.875
local terms energy: -117.316414
where:
bonds (distance) C4'-P energy: -24.616
bonds (distance) P-C4' energy: -22.205
flat angles C4'-P-C4' energy: -29.460
flat angles P-C4'-P energy: -10.016
tors. eta vs tors. theta energy: -31.020
Dist. restrs. and SS energy: 1.607 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.438 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 346
Temperature: 0.900000
Total energy: -558.875407 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.875407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.187338 (E_RNA)
where:
Base-Base interactions energy: -395.934
where: short stacking energy: -159.095
Base-Backbone interact. energy: -0.002
local terms energy: -163.251170
where:
bonds (distance) C4'-P energy: -29.452
bonds (distance) P-C4' energy: -27.387
flat angles C4'-P-C4' energy: -35.005
flat angles P-C4'-P energy: -24.485
tors. eta vs tors. theta energy: -46.922
Dist. restrs. and SS energy: 0.312 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 346
Temperature: 0.950000
Total energy: -553.926406 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.926406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.150659 (E_RNA)
where:
Base-Base interactions energy: -392.356
where: short stacking energy: -154.854
Base-Backbone interact. energy: -0.193
local terms energy: -164.409836
where:
bonds (distance) C4'-P energy: -31.672
bonds (distance) P-C4' energy: -29.536
flat angles C4'-P-C4' energy: -28.987
flat angles P-C4'-P energy: -29.279
tors. eta vs tors. theta energy: -44.936
Dist. restrs. and SS energy: 0.224 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.808 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 346
Temperature: 1.000000
Total energy: -559.195616 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.195616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.273516 (E_RNA)
where:
Base-Base interactions energy: -395.263
where: short stacking energy: -154.929
Base-Backbone interact. energy: -0.011
local terms energy: -164.342451
where:
bonds (distance) C4'-P energy: -31.788
bonds (distance) P-C4' energy: -26.621
flat angles C4'-P-C4' energy: -31.328
flat angles P-C4'-P energy: -26.510
tors. eta vs tors. theta energy: -48.095
Dist. restrs. and SS energy: 0.078 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.342 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 346
Temperature: 1.050000
Total energy: -533.658885 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.658885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.182138 (E_RNA)
where:
Base-Base interactions energy: -382.538
where: short stacking energy: -145.692
Base-Backbone interact. energy: -0.213
local terms energy: -152.184133
where:
bonds (distance) C4'-P energy: -23.396
bonds (distance) P-C4' energy: -24.721
flat angles C4'-P-C4' energy: -37.108
flat angles P-C4'-P energy: -18.171
tors. eta vs tors. theta energy: -48.788
Dist. restrs. and SS energy: 0.523 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.753 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 346
Temperature: 1.100000
Total energy: -533.119495 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.119495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.312679 (E_RNA)
where:
Base-Base interactions energy: -382.018
where: short stacking energy: -142.794
Base-Backbone interact. energy: -0.290
local terms energy: -151.005554
where:
bonds (distance) C4'-P energy: -28.565
bonds (distance) P-C4' energy: -25.069
flat angles C4'-P-C4' energy: -31.808
flat angles P-C4'-P energy: -22.132
tors. eta vs tors. theta energy: -43.431
Dist. restrs. and SS energy: 0.193 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 346
Temperature: 1.150000
Total energy: -522.016098 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.016098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.103528 (E_RNA)
where:
Base-Base interactions energy: -375.452
where: short stacking energy: -142.789
Base-Backbone interact. energy: -0.004
local terms energy: -146.836938
where:
bonds (distance) C4'-P energy: -17.438
bonds (distance) P-C4' energy: -24.390
flat angles C4'-P-C4' energy: -32.565
flat angles P-C4'-P energy: -26.231
tors. eta vs tors. theta energy: -46.212
Dist. restrs. and SS energy: 0.087 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.190 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 346
Temperature: 1.200000
Total energy: -521.873171 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.873171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.051991 (E_RNA)
where:
Base-Base interactions energy: -365.397
where: short stacking energy: -134.642
Base-Backbone interact. energy: 0.385
local terms energy: -157.039971
where:
bonds (distance) C4'-P energy: -23.869
bonds (distance) P-C4' energy: -28.392
flat angles C4'-P-C4' energy: -34.588
flat angles P-C4'-P energy: -25.576
tors. eta vs tors. theta energy: -44.615
Dist. restrs. and SS energy: 0.179 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 346
Temperature: 1.250000
Total energy: -502.242317 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.242317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.456411 (E_RNA)
where:
Base-Base interactions energy: -373.099
where: short stacking energy: -144.775
Base-Backbone interact. energy: -0.046
local terms energy: -129.311160
where:
bonds (distance) C4'-P energy: -13.735
bonds (distance) P-C4' energy: -25.553
flat angles C4'-P-C4' energy: -26.276
flat angles P-C4'-P energy: -18.566
tors. eta vs tors. theta energy: -45.181
Dist. restrs. and SS energy: 0.214 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 346
Temperature: 1.300000
Total energy: -434.722661 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -434.722661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -437.625588 (E_RNA)
where:
Base-Base interactions energy: -320.265
where: short stacking energy: -124.734
Base-Backbone interact. energy: -0.713
local terms energy: -116.647563
where:
bonds (distance) C4'-P energy: -14.622
bonds (distance) P-C4' energy: -23.789
flat angles C4'-P-C4' energy: -28.453
flat angles P-C4'-P energy: -16.815
tors. eta vs tors. theta energy: -32.968
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: 10, replica: 1
=====================================
Write number: 346
Temperature: 1.350000
Total energy: -466.664151 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -466.664151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -467.729576 (E_RNA)
where:
Base-Base interactions energy: -343.947
where: short stacking energy: -129.551
Base-Backbone interact. energy: -0.086
local terms energy: -127.219085
where:
bonds (distance) C4'-P energy: -27.586
bonds (distance) P-C4' energy: -20.240
flat angles C4'-P-C4' energy: -25.299
flat angles P-C4'-P energy: -14.606
tors. eta vs tors. theta energy: -39.488
Dist. restrs. and SS energy: 1.065 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.522 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 347
Temperature: 0.900000
Total energy: -563.634979 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.634979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.915892 (E_RNA)
where:
Base-Base interactions energy: -401.708
where: short stacking energy: -165.298
Base-Backbone interact. energy: -0.004
local terms energy: -162.203123
where:
bonds (distance) C4'-P energy: -30.251
bonds (distance) P-C4' energy: -28.995
flat angles C4'-P-C4' energy: -32.531
flat angles P-C4'-P energy: -20.729
tors. eta vs tors. theta energy: -49.698
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: 2
=====================================
Write number: 347
Temperature: 0.950000
Total energy: -553.124875 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.124875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.150180 (E_RNA)
where:
Base-Base interactions energy: -394.309
where: short stacking energy: -156.380
Base-Backbone interact. energy: -0.001
local terms energy: -158.839903
where:
bonds (distance) C4'-P energy: -23.052
bonds (distance) P-C4' energy: -28.881
flat angles C4'-P-C4' energy: -33.444
flat angles P-C4'-P energy: -26.443
tors. eta vs tors. theta energy: -47.020
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: 3, replica: 8
=====================================
Write number: 347
Temperature: 1.000000
Total energy: -539.518042 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.518042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.470657 (E_RNA)
where:
Base-Base interactions energy: -383.415
where: short stacking energy: -151.393
Base-Backbone interact. energy: -0.004
local terms energy: -157.543914
where:
bonds (distance) C4'-P energy: -27.145
bonds (distance) P-C4' energy: -29.977
flat angles C4'-P-C4' energy: -29.297
flat angles P-C4'-P energy: -24.586
tors. eta vs tors. theta energy: -46.538
Dist. restrs. and SS energy: 0.953 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.492 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 347
Temperature: 1.050000
Total energy: -535.374732 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.374732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.622893 (E_RNA)
where:
Base-Base interactions energy: -377.912
where: short stacking energy: -149.672
Base-Backbone interact. energy: -0.160
local terms energy: -157.550852
where:
bonds (distance) C4'-P energy: -28.086
bonds (distance) P-C4' energy: -27.677
flat angles C4'-P-C4' energy: -33.609
flat angles P-C4'-P energy: -24.253
tors. eta vs tors. theta energy: -43.925
Dist. restrs. and SS energy: 0.248 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 347
Temperature: 1.100000
Total energy: -535.239726 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.239726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.475704 (E_RNA)
where:
Base-Base interactions energy: -384.405
where: short stacking energy: -149.194
Base-Backbone interact. energy: -0.016
local terms energy: -151.055378
where:
bonds (distance) C4'-P energy: -25.701
bonds (distance) P-C4' energy: -29.981
flat angles C4'-P-C4' energy: -31.164
flat angles P-C4'-P energy: -21.955
tors. eta vs tors. theta energy: -42.255
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: 5
=====================================
Write number: 347
Temperature: 1.150000
Total energy: -530.440707 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.440707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.648814 (E_RNA)
where:
Base-Base interactions energy: -373.092
where: short stacking energy: -138.196
Base-Backbone interact. energy: -0.006
local terms energy: -157.550423
where:
bonds (distance) C4'-P energy: -28.491
bonds (distance) P-C4' energy: -28.123
flat angles C4'-P-C4' energy: -28.794
flat angles P-C4'-P energy: -24.455
tors. eta vs tors. theta energy: -47.687
Dist. restrs. and SS energy: 0.208 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 347
Temperature: 1.200000
Total energy: -502.537665 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.537665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.730921 (E_RNA)
where:
Base-Base interactions energy: -375.926
where: short stacking energy: -147.260
Base-Backbone interact. energy: 1.408
local terms energy: -129.320615
where:
bonds (distance) C4'-P energy: -15.010
bonds (distance) P-C4' energy: -18.193
flat angles C4'-P-C4' energy: -28.109
flat angles P-C4'-P energy: -24.029
tors. eta vs tors. theta energy: -43.980
Dist. restrs. and SS energy: 0.193 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.108 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 347
Temperature: 1.250000
Total energy: -499.355597 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.355597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.316148 (E_RNA)
where:
Base-Base interactions energy: -356.459
where: short stacking energy: -139.176
Base-Backbone interact. energy: -0.911
local terms energy: -142.945941
where:
bonds (distance) C4'-P energy: -24.776
bonds (distance) P-C4' energy: -31.303
flat angles C4'-P-C4' energy: -27.197
flat angles P-C4'-P energy: -15.327
tors. eta vs tors. theta energy: -44.343
Dist. restrs. and SS energy: 0.961 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 347
Temperature: 1.300000
Total energy: -420.664814 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -420.664814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -423.024737 (E_RNA)
where:
Base-Base interactions energy: -307.119
where: short stacking energy: -105.067
Base-Backbone interact. energy: -0.348
local terms energy: -115.557358
where:
bonds (distance) C4'-P energy: -22.885
bonds (distance) P-C4' energy: -19.174
flat angles C4'-P-C4' energy: -27.872
flat angles P-C4'-P energy: -18.424
tors. eta vs tors. theta energy: -27.203
Dist. restrs. and SS energy: 2.360 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 347
Temperature: 1.350000
Total energy: -460.485291 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -460.485291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -462.078694 (E_RNA)
where:
Base-Base interactions energy: -338.449
where: short stacking energy: -132.194
Base-Backbone interact. energy: -0.265
local terms energy: -123.365215
where:
bonds (distance) C4'-P energy: -20.509
bonds (distance) P-C4' energy: -26.091
flat angles C4'-P-C4' energy: -28.134
flat angles P-C4'-P energy: -7.602
tors. eta vs tors. theta energy: -41.029
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: 1, replica: 4
=====================================
Write number: 348
Temperature: 0.900000
Total energy: -563.698922 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.698922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -564.034236 (E_RNA)
where:
Base-Base interactions energy: -396.230
where: short stacking energy: -157.177
Base-Backbone interact. energy: -0.001
local terms energy: -167.803930
where:
bonds (distance) C4'-P energy: -27.613
bonds (distance) P-C4' energy: -29.217
flat angles C4'-P-C4' energy: -34.697
flat angles P-C4'-P energy: -27.444
tors. eta vs tors. theta energy: -48.833
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: 2
=====================================
Write number: 348
Temperature: 0.950000
Total energy: -558.320058 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.320058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.655997 (E_RNA)
where:
Base-Base interactions energy: -393.183
where: short stacking energy: -154.962
Base-Backbone interact. energy: -0.042
local terms energy: -165.431153
where:
bonds (distance) C4'-P energy: -28.756
bonds (distance) P-C4' energy: -25.720
flat angles C4'-P-C4' energy: -33.547
flat angles P-C4'-P energy: -29.541
tors. eta vs tors. theta energy: -47.867
Dist. restrs. and SS energy: 0.336 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 348
Temperature: 1.000000
Total energy: -545.479482 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.479482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.809838 (E_RNA)
where:
Base-Base interactions energy: -384.434
where: short stacking energy: -151.907
Base-Backbone interact. energy: -0.214
local terms energy: -161.161649
where:
bonds (distance) C4'-P energy: -23.730
bonds (distance) P-C4' energy: -31.015
flat angles C4'-P-C4' energy: -32.900
flat angles P-C4'-P energy: -23.126
tors. eta vs tors. theta energy: -50.391
Dist. restrs. and SS energy: 0.330 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 348
Temperature: 1.050000
Total energy: -552.192306 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.192306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.379269 (E_RNA)
where:
Base-Base interactions energy: -389.633
where: short stacking energy: -147.206
Base-Backbone interact. energy: -0.008
local terms energy: -162.738277
where:
bonds (distance) C4'-P energy: -28.891
bonds (distance) P-C4' energy: -29.497
flat angles C4'-P-C4' energy: -33.296
flat angles P-C4'-P energy: -23.641
tors. eta vs tors. theta energy: -47.412
Dist. restrs. and SS energy: 0.187 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 348
Temperature: 1.100000
Total energy: -532.839967 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.839967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.080118 (E_RNA)
where:
Base-Base interactions energy: -385.744
where: short stacking energy: -148.104
Base-Backbone interact. energy: -0.240
local terms energy: -147.205634
where:
bonds (distance) C4'-P energy: -20.508
bonds (distance) P-C4' energy: -18.726
flat angles C4'-P-C4' energy: -34.837
flat angles P-C4'-P energy: -25.052
tors. eta vs tors. theta energy: -48.082
Dist. restrs. and SS energy: 0.240 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.110 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 348
Temperature: 1.150000
Total energy: -514.549824 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.549824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.724853 (E_RNA)
where:
Base-Base interactions energy: -373.582
where: short stacking energy: -138.589
Base-Backbone interact. energy: -0.013
local terms energy: -141.130154
where:
bonds (distance) C4'-P energy: -22.316
bonds (distance) P-C4' energy: -27.447
flat angles C4'-P-C4' energy: -28.541
flat angles P-C4'-P energy: -18.412
tors. eta vs tors. theta energy: -44.414
Dist. restrs. and SS energy: 0.175 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 348
Temperature: 1.200000
Total energy: -512.112450 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.112450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.154357 (E_RNA)
where:
Base-Base interactions energy: -373.832
where: short stacking energy: -139.528
Base-Backbone interact. energy: 0.157
local terms energy: -138.479357
where:
bonds (distance) C4'-P energy: -25.017
bonds (distance) P-C4' energy: -12.832
flat angles C4'-P-C4' energy: -32.151
flat angles P-C4'-P energy: -21.728
tors. eta vs tors. theta energy: -46.752
Dist. restrs. and SS energy: 0.042 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 348
Temperature: 1.250000
Total energy: -498.047417 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -498.047417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -498.214968 (E_RNA)
where:
Base-Base interactions energy: -366.795
where: short stacking energy: -134.623
Base-Backbone interact. energy: 3.021
local terms energy: -136.554942
where:
bonds (distance) C4'-P energy: -21.610
bonds (distance) P-C4' energy: -19.343
flat angles C4'-P-C4' energy: -30.674
flat angles P-C4'-P energy: -21.384
tors. eta vs tors. theta energy: -43.544
Dist. restrs. and SS energy: 0.168 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.114 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 348
Temperature: 1.300000
Total energy: -471.793798 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -471.793798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -472.538572 (E_RNA)
where:
Base-Base interactions energy: -354.148
where: short stacking energy: -128.868
Base-Backbone interact. energy: 0.276
local terms energy: -118.666531
where:
bonds (distance) C4'-P energy: -21.458
bonds (distance) P-C4' energy: -20.639
flat angles C4'-P-C4' energy: -25.364
flat angles P-C4'-P energy: -13.576
tors. eta vs tors. theta energy: -37.630
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: 3
=====================================
Write number: 348
Temperature: 1.350000
Total energy: -427.705766 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -427.705766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -431.923902 (E_RNA)
where:
Base-Base interactions energy: -325.471
where: short stacking energy: -120.736
Base-Backbone interact. energy: 4.126
local terms energy: -113.288377
where:
bonds (distance) C4'-P energy: -23.780
bonds (distance) P-C4' energy: -15.864
flat angles C4'-P-C4' energy: -24.860
flat angles P-C4'-P energy: -14.812
tors. eta vs tors. theta energy: -33.971
Dist. restrs. and SS energy: 4.218 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.709 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 349
Temperature: 0.900000
Total energy: -560.971428 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.971428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.033382 (E_RNA)
where:
Base-Base interactions energy: -399.398
where: short stacking energy: -158.159
Base-Backbone interact. energy: -0.001
local terms energy: -161.634842
where:
bonds (distance) C4'-P energy: -23.156
bonds (distance) P-C4' energy: -27.057
flat angles C4'-P-C4' energy: -35.441
flat angles P-C4'-P energy: -24.342
tors. eta vs tors. theta energy: -51.639
Dist. restrs. and SS energy: 0.062 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 349
Temperature: 0.950000
Total energy: -559.420865 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.420865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.037423 (E_RNA)
where:
Base-Base interactions energy: -397.491
where: short stacking energy: -160.708
Base-Backbone interact. energy: -0.020
local terms energy: -162.858363
where:
bonds (distance) C4'-P energy: -25.548
bonds (distance) P-C4' energy: -27.082
flat angles C4'-P-C4' energy: -36.783
flat angles P-C4'-P energy: -24.308
tors. eta vs tors. theta energy: -49.137
Dist. restrs. and SS energy: 0.617 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.332 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 349
Temperature: 1.000000
Total energy: -541.307261 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.307261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.389502 (E_RNA)
where:
Base-Base interactions energy: -390.132
where: short stacking energy: -149.234
Base-Backbone interact. energy: -0.127
local terms energy: -151.131193
where:
bonds (distance) C4'-P energy: -23.396
bonds (distance) P-C4' energy: -29.436
flat angles C4'-P-C4' energy: -30.173
flat angles P-C4'-P energy: -23.549
tors. eta vs tors. theta energy: -44.577
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: 8
=====================================
Write number: 349
Temperature: 1.050000
Total energy: -549.937345 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.937345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.398740 (E_RNA)
where:
Base-Base interactions energy: -398.677
where: short stacking energy: -162.274
Base-Backbone interact. energy: -0.000
local terms energy: -151.945579
where:
bonds (distance) C4'-P energy: -26.560
bonds (distance) P-C4' energy: -25.179
flat angles C4'-P-C4' energy: -30.144
flat angles P-C4'-P energy: -23.560
tors. eta vs tors. theta energy: -46.503
Dist. restrs. and SS energy: 0.461 (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: 5
=====================================
Write number: 349
Temperature: 1.100000
Total energy: -541.807789 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.807789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.114610 (E_RNA)
where:
Base-Base interactions energy: -391.465
where: short stacking energy: -151.341
Base-Backbone interact. energy: -0.241
local terms energy: -150.954549
where:
bonds (distance) C4'-P energy: -16.925
bonds (distance) P-C4' energy: -34.717
flat angles C4'-P-C4' energy: -32.248
flat angles P-C4'-P energy: -21.045
tors. eta vs tors. theta energy: -46.019
Dist. restrs. and SS energy: 0.307 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.545 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 349
Temperature: 1.150000
Total energy: -503.531144 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.531144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.074198 (E_RNA)
where:
Base-Base interactions energy: -369.487
where: short stacking energy: -141.603
Base-Backbone interact. energy: -0.078
local terms energy: -134.640918
where:
bonds (distance) C4'-P energy: -22.386
bonds (distance) P-C4' energy: -18.099
flat angles C4'-P-C4' energy: -33.478
flat angles P-C4'-P energy: -18.374
tors. eta vs tors. theta energy: -42.304
Dist. restrs. and SS energy: 0.543 (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: 10
=====================================
Write number: 349
Temperature: 1.200000
Total energy: -518.432124 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.432124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.852379 (E_RNA)
where:
Base-Base interactions energy: -377.546
where: short stacking energy: -148.016
Base-Backbone interact. energy: 1.217
local terms energy: -142.569881
where:
bonds (distance) C4'-P energy: -22.964
bonds (distance) P-C4' energy: -24.409
flat angles C4'-P-C4' energy: -30.050
flat angles P-C4'-P energy: -24.655
tors. eta vs tors. theta energy: -40.493
Dist. restrs. and SS energy: 0.420 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.046 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 349
Temperature: 1.250000
Total energy: -509.909624 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.909624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.157708 (E_RNA)
where:
Base-Base interactions energy: -378.428
where: short stacking energy: -150.375
Base-Backbone interact. energy: -0.239
local terms energy: -132.548896
where:
bonds (distance) C4'-P energy: -15.938
bonds (distance) P-C4' energy: -23.936
flat angles C4'-P-C4' energy: -29.293
flat angles P-C4'-P energy: -16.603
tors. eta vs tors. theta energy: -46.778
Dist. restrs. and SS energy: 0.248 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.059 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 349
Temperature: 1.300000
Total energy: -477.894564 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -477.894564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -478.323886 (E_RNA)
where:
Base-Base interactions energy: -357.404
where: short stacking energy: -141.806
Base-Backbone interact. energy: -0.101
local terms energy: -120.837724
where:
bonds (distance) C4'-P energy: -24.774
bonds (distance) P-C4' energy: -18.993
flat angles C4'-P-C4' energy: -21.085
flat angles P-C4'-P energy: -15.059
tors. eta vs tors. theta energy: -40.928
Dist. restrs. and SS energy: 0.429 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.018 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 349
Temperature: 1.350000
Total energy: -425.616673 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -425.616673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -429.295117 (E_RNA)
where:
Base-Base interactions energy: -309.481
where: short stacking energy: -110.782
Base-Backbone interact. energy: -0.329
local terms energy: -119.851911
where:
bonds (distance) C4'-P energy: -23.582
bonds (distance) P-C4' energy: -25.670
flat angles C4'-P-C4' energy: -28.376
flat angles P-C4'-P energy: -10.320
tors. eta vs tors. theta energy: -31.904
Dist. restrs. and SS energy: 3.678 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.367 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 350
Temperature: 0.900000
Total energy: -557.406060 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.406060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.744734 (E_RNA)
where:
Base-Base interactions energy: -399.515
where: short stacking energy: -156.027
Base-Backbone interact. energy: 1.484
local terms energy: -161.083964
where:
bonds (distance) C4'-P energy: -27.795
bonds (distance) P-C4' energy: -28.929
flat angles C4'-P-C4' energy: -28.715
flat angles P-C4'-P energy: -26.425
tors. eta vs tors. theta energy: -49.219
Dist. restrs. and SS energy: 0.339 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.371 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 350
Temperature: 0.950000
Total energy: -547.260857 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.260857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.453278 (E_RNA)
where:
Base-Base interactions energy: -393.666
where: short stacking energy: -155.804
Base-Backbone interact. energy: -0.008
local terms energy: -158.533020
where:
bonds (distance) C4'-P energy: -25.990
bonds (distance) P-C4' energy: -29.628
flat angles C4'-P-C4' energy: -28.151
flat angles P-C4'-P energy: -22.888
tors. eta vs tors. theta energy: -51.876
Dist. restrs. and SS energy: 0.192 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 4.754 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 350
Temperature: 1.000000
Total energy: -556.961423 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.961423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.149971 (E_RNA)
where:
Base-Base interactions energy: -393.581
where: short stacking energy: -158.241
Base-Backbone interact. energy: -0.001
local terms energy: -163.568197
where:
bonds (distance) C4'-P energy: -28.398
bonds (distance) P-C4' energy: -25.898
flat angles C4'-P-C4' energy: -31.417
flat angles P-C4'-P energy: -25.953
tors. eta vs tors. theta energy: -51.902
Dist. restrs. and SS energy: 0.189 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 350
Temperature: 1.050000
Total energy: -526.179249 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.179249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.453978 (E_RNA)
where:
Base-Base interactions energy: -383.227
where: short stacking energy: -148.863
Base-Backbone interact. energy: -0.002
local terms energy: -143.224855
where:
bonds (distance) C4'-P energy: -21.559
bonds (distance) P-C4' energy: -25.787
flat angles C4'-P-C4' energy: -29.961
flat angles P-C4'-P energy: -21.084
tors. eta vs tors. theta energy: -44.833
Dist. restrs. and SS energy: 0.275 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 350
Temperature: 1.100000
Total energy: -523.900226 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.900226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.043784 (E_RNA)
where:
Base-Base interactions energy: -381.952
where: short stacking energy: -152.053
Base-Backbone interact. energy: -0.011
local terms energy: -144.506987
where:
bonds (distance) C4'-P energy: -27.650
bonds (distance) P-C4' energy: -20.150
flat angles C4'-P-C4' energy: -33.653
flat angles P-C4'-P energy: -21.508
tors. eta vs tors. theta energy: -41.546
Dist. restrs. and SS energy: 0.144 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.427 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 350
Temperature: 1.150000
Total energy: -519.780962 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.780962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.366704 (E_RNA)
where:
Base-Base interactions energy: -370.412
where: short stacking energy: -141.052
Base-Backbone interact. energy: -0.125
local terms energy: -150.363706
where:
bonds (distance) C4'-P energy: -26.084
bonds (distance) P-C4' energy: -23.035
flat angles C4'-P-C4' energy: -30.149
flat angles P-C4'-P energy: -24.570
tors. eta vs tors. theta energy: -46.524
Dist. restrs. and SS energy: 0.586 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.534 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 350
Temperature: 1.200000
Total energy: -523.503654 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.503654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.793394 (E_RNA)
where:
Base-Base interactions energy: -364.229
where: short stacking energy: -137.608
Base-Backbone interact. energy: -0.240
local terms energy: -160.687660
where:
bonds (distance) C4'-P energy: -29.599
bonds (distance) P-C4' energy: -28.376
flat angles C4'-P-C4' energy: -32.482
flat angles P-C4'-P energy: -21.015
tors. eta vs tors. theta energy: -49.216
Dist. restrs. and SS energy: 0.290 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.364 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 350
Temperature: 1.250000
Total energy: -514.379105 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.379105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.063077 (E_RNA)
where:
Base-Base interactions energy: -366.186
where: short stacking energy: -146.208
Base-Backbone interact. energy: -0.006
local terms energy: -149.565885
where:
bonds (distance) C4'-P energy: -24.110
bonds (distance) P-C4' energy: -26.888
flat angles C4'-P-C4' energy: -30.458
flat angles P-C4'-P energy: -23.289
tors. eta vs tors. theta energy: -44.821
Dist. restrs. and SS energy: 0.684 (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: 1
=====================================
Write number: 350
Temperature: 1.300000
Total energy: -492.155886 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -492.155886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -493.014856 (E_RNA)
where:
Base-Base interactions energy: -350.194
where: short stacking energy: -122.004
Base-Backbone interact. energy: -0.056
local terms energy: -142.764146
where:
bonds (distance) C4'-P energy: -26.005
bonds (distance) P-C4' energy: -33.612
flat angles C4'-P-C4' energy: -28.883
flat angles P-C4'-P energy: -19.928
tors. eta vs tors. theta energy: -34.336
Dist. restrs. and SS energy: 0.859 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 350
Temperature: 1.350000
Total energy: -410.027089 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -410.027089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -413.827450 (E_RNA)
where:
Base-Base interactions energy: -295.119
where: short stacking energy: -114.058
Base-Backbone interact. energy: -0.359
local terms energy: -118.349987
where:
bonds (distance) C4'-P energy: -19.930
bonds (distance) P-C4' energy: -29.629
flat angles C4'-P-C4' energy: -16.884
flat angles P-C4'-P energy: -18.836
tors. eta vs tors. theta energy: -33.072
Dist. restrs. and SS energy: 3.800 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 351
Temperature: 0.900000
Total energy: -557.987408 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.987408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.379254 (E_RNA)
where:
Base-Base interactions energy: -393.101
where: short stacking energy: -158.808
Base-Backbone interact. energy: -0.159
local terms energy: -165.119078
where:
bonds (distance) C4'-P energy: -27.725
bonds (distance) P-C4' energy: -34.170
flat angles C4'-P-C4' energy: -30.166
flat angles P-C4'-P energy: -24.934
tors. eta vs tors. theta energy: -48.124
Dist. restrs. and SS energy: 0.392 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 351
Temperature: 0.950000
Total energy: -548.347199 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.347199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.044611 (E_RNA)
where:
Base-Base interactions energy: -394.995
where: short stacking energy: -157.638
Base-Backbone interact. energy: -0.001
local terms energy: -154.048762
where:
bonds (distance) C4'-P energy: -30.397
bonds (distance) P-C4' energy: -27.778
flat angles C4'-P-C4' energy: -28.589
flat angles P-C4'-P energy: -21.403
tors. eta vs tors. theta energy: -45.882
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: 3, replica: 4
=====================================
Write number: 351
Temperature: 1.000000
Total energy: -541.798743 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.798743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.006298 (E_RNA)
where:
Base-Base interactions energy: -393.607
where: short stacking energy: -155.698
Base-Backbone interact. energy: -0.360
local terms energy: -148.038956
where:
bonds (distance) C4'-P energy: -22.334
bonds (distance) P-C4' energy: -27.359
flat angles C4'-P-C4' energy: -30.836
flat angles P-C4'-P energy: -22.603
tors. eta vs tors. theta energy: -44.906
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: 6
=====================================
Write number: 351
Temperature: 1.050000
Total energy: -527.418315 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.418315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.697884 (E_RNA)
where:
Base-Base interactions energy: -381.415
where: short stacking energy: -144.668
Base-Backbone interact. energy: -0.581
local terms energy: -145.701309
where:
bonds (distance) C4'-P energy: -27.179
bonds (distance) P-C4' energy: -26.541
flat angles C4'-P-C4' energy: -30.678
flat angles P-C4'-P energy: -16.178
tors. eta vs tors. theta energy: -45.126
Dist. restrs. and SS energy: 0.280 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 351
Temperature: 1.100000
Total energy: -528.930897 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.930897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.002199 (E_RNA)
where:
Base-Base interactions energy: -384.356
where: short stacking energy: -150.559
Base-Backbone interact. energy: -0.043
local terms energy: -144.603204
where:
bonds (distance) C4'-P energy: -25.853
bonds (distance) P-C4' energy: -27.258
flat angles C4'-P-C4' energy: -27.861
flat angles P-C4'-P energy: -17.836
tors. eta vs tors. theta energy: -45.796
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: 6, replica: 7
=====================================
Write number: 351
Temperature: 1.150000
Total energy: -518.956419 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.956419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.511546 (E_RNA)
where:
Base-Base interactions energy: -361.558
where: short stacking energy: -136.973
Base-Backbone interact. energy: 0.164
local terms energy: -158.117522
where:
bonds (distance) C4'-P energy: -24.673
bonds (distance) P-C4' energy: -29.354
flat angles C4'-P-C4' energy: -35.338
flat angles P-C4'-P energy: -22.952
tors. eta vs tors. theta energy: -45.802
Dist. restrs. and SS energy: 0.555 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 351
Temperature: 1.200000
Total energy: -514.057857 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.057857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.135216 (E_RNA)
where:
Base-Base interactions energy: -369.209
where: short stacking energy: -142.853
Base-Backbone interact. energy: -0.003
local terms energy: -146.014631
where:
bonds (distance) C4'-P energy: -25.936
bonds (distance) P-C4' energy: -24.478
flat angles C4'-P-C4' energy: -23.872
flat angles P-C4'-P energy: -23.207
tors. eta vs tors. theta energy: -48.521
Dist. restrs. and SS energy: 0.077 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.092 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 351
Temperature: 1.250000
Total energy: -525.116453 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.116453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.583067 (E_RNA)
where:
Base-Base interactions energy: -374.076
where: short stacking energy: -144.541
Base-Backbone interact. energy: -0.040
local terms energy: -151.466909
where:
bonds (distance) C4'-P energy: -24.401
bonds (distance) P-C4' energy: -27.168
flat angles C4'-P-C4' energy: -36.163
flat angles P-C4'-P energy: -21.583
tors. eta vs tors. theta energy: -42.151
Dist. restrs. and SS energy: 0.467 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 351
Temperature: 1.300000
Total energy: -478.473758 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -478.473758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -479.348231 (E_RNA)
where:
Base-Base interactions energy: -343.284
where: short stacking energy: -128.807
Base-Backbone interact. energy: -0.029
local terms energy: -136.035394
where:
bonds (distance) C4'-P energy: -23.462
bonds (distance) P-C4' energy: -22.921
flat angles C4'-P-C4' energy: -25.555
flat angles P-C4'-P energy: -22.924
tors. eta vs tors. theta energy: -41.173
Dist. restrs. and SS energy: 0.874 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 351
Temperature: 1.350000
Total energy: -423.959931 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -423.959931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -426.282006 (E_RNA)
where:
Base-Base interactions energy: -311.146
where: short stacking energy: -116.169
Base-Backbone interact. energy: 2.034
local terms energy: -117.169870
where:
bonds (distance) C4'-P energy: -21.942
bonds (distance) P-C4' energy: -18.359
flat angles C4'-P-C4' energy: -26.843
flat angles P-C4'-P energy: -16.647
tors. eta vs tors. theta energy: -33.379
Dist. restrs. and SS energy: 2.322 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 352
Temperature: 0.900000
Total energy: -561.060051 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.060051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.410089 (E_RNA)
where:
Base-Base interactions energy: -398.447
where: short stacking energy: -160.020
Base-Backbone interact. energy: -0.002
local terms energy: -162.961321
where:
bonds (distance) C4'-P energy: -23.953
bonds (distance) P-C4' energy: -27.032
flat angles C4'-P-C4' energy: -33.838
flat angles P-C4'-P energy: -26.031
tors. eta vs tors. theta energy: -52.107
Dist. restrs. and SS energy: 0.350 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 352
Temperature: 0.950000
Total energy: -549.809774 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.809774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.140125 (E_RNA)
where:
Base-Base interactions energy: -389.150
where: short stacking energy: -151.399
Base-Backbone interact. energy: -0.002
local terms energy: -160.987957
where:
bonds (distance) C4'-P energy: -30.518
bonds (distance) P-C4' energy: -21.614
flat angles C4'-P-C4' energy: -37.552
flat angles P-C4'-P energy: -25.140
tors. eta vs tors. theta energy: -46.163
Dist. restrs. and SS energy: 0.330 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 352
Temperature: 1.000000
Total energy: -532.104414 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.104414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.267516 (E_RNA)
where:
Base-Base interactions energy: -386.314
where: short stacking energy: -149.324
Base-Backbone interact. energy: -0.133
local terms energy: -148.029152
where:
bonds (distance) C4'-P energy: -23.781
bonds (distance) P-C4' energy: -26.402
flat angles C4'-P-C4' energy: -32.261
flat angles P-C4'-P energy: -23.076
tors. eta vs tors. theta energy: -42.510
Dist. restrs. and SS energy: 0.163 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.209 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 352
Temperature: 1.050000
Total energy: -537.219188 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.219188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.397528 (E_RNA)
where:
Base-Base interactions energy: -371.467
where: short stacking energy: -139.646
Base-Backbone interact. energy: -0.009
local terms energy: -166.092600
where:
bonds (distance) C4'-P energy: -24.923
bonds (distance) P-C4' energy: -33.879
flat angles C4'-P-C4' energy: -32.982
flat angles P-C4'-P energy: -25.119
tors. eta vs tors. theta energy: -49.190
Dist. restrs. and SS energy: 0.178 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.170 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 352
Temperature: 1.100000
Total energy: -521.294176 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.294176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.353978 (E_RNA)
where:
Base-Base interactions energy: -381.575
where: short stacking energy: -147.906
Base-Backbone interact. energy: -0.058
local terms energy: -140.040716
where:
bonds (distance) C4'-P energy: -21.729
bonds (distance) P-C4' energy: -25.951
flat angles C4'-P-C4' energy: -24.802
flat angles P-C4'-P energy: -19.748
tors. eta vs tors. theta energy: -47.811
Dist. restrs. and SS energy: 0.060 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.319 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 352
Temperature: 1.150000
Total energy: -522.151751 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.151751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.593098 (E_RNA)
where:
Base-Base interactions energy: -378.729
where: short stacking energy: -144.505
Base-Backbone interact. energy: -0.130
local terms energy: -143.733928
where:
bonds (distance) C4'-P energy: -25.059
bonds (distance) P-C4' energy: -24.475
flat angles C4'-P-C4' energy: -23.437
flat angles P-C4'-P energy: -24.484
tors. eta vs tors. theta energy: -46.279
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: 352
Temperature: 1.200000
Total energy: -514.939222 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.939222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.202152 (E_RNA)
where:
Base-Base interactions energy: -368.422
where: short stacking energy: -140.236
Base-Backbone interact. energy: 0.447
local terms energy: -147.227270
where:
bonds (distance) C4'-P energy: -24.603
bonds (distance) P-C4' energy: -23.515
flat angles C4'-P-C4' energy: -33.599
flat angles P-C4'-P energy: -18.665
tors. eta vs tors. theta energy: -46.845
Dist. restrs. and SS energy: 0.263 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 352
Temperature: 1.250000
Total energy: -506.449494 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.449494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.794224 (E_RNA)
where:
Base-Base interactions energy: -367.056
where: short stacking energy: -141.468
Base-Backbone interact. energy: -0.098
local terms energy: -139.788034
where:
bonds (distance) C4'-P energy: -19.431
bonds (distance) P-C4' energy: -27.143
flat angles C4'-P-C4' energy: -29.772
flat angles P-C4'-P energy: -22.715
tors. eta vs tors. theta energy: -40.728
Dist. restrs. and SS energy: 0.345 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.148 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 352
Temperature: 1.300000
Total energy: -493.300497 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -493.300497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -494.642618 (E_RNA)
where:
Base-Base interactions energy: -350.623
where: short stacking energy: -137.847
Base-Backbone interact. energy: -0.010
local terms energy: -144.009145
where:
bonds (distance) C4'-P energy: -28.293
bonds (distance) P-C4' energy: -19.721
flat angles C4'-P-C4' energy: -27.878
flat angles P-C4'-P energy: -23.673
tors. eta vs tors. theta energy: -44.445
Dist. restrs. and SS energy: 1.342 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 352
Temperature: 1.350000
Total energy: -428.407097 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -428.407097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -430.880593 (E_RNA)
where:
Base-Base interactions energy: -312.770
where: short stacking energy: -116.210
Base-Backbone interact. energy: -0.461
local terms energy: -117.649632
where:
bonds (distance) C4'-P energy: -27.088
bonds (distance) P-C4' energy: -15.248
flat angles C4'-P-C4' energy: -25.852
flat angles P-C4'-P energy: -18.515
tors. eta vs tors. theta energy: -30.948
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: 1, replica: 9
=====================================
Write number: 353
Temperature: 0.900000
Total energy: -554.615612 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.615612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.223706 (E_RNA)
where:
Base-Base interactions energy: -398.215
where: short stacking energy: -158.432
Base-Backbone interact. energy: -0.006
local terms energy: -157.003224
where:
bonds (distance) C4'-P energy: -26.901
bonds (distance) P-C4' energy: -30.605
flat angles C4'-P-C4' energy: -32.426
flat angles P-C4'-P energy: -20.703
tors. eta vs tors. theta energy: -46.369
Dist. restrs. and SS energy: 0.608 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 353
Temperature: 0.950000
Total energy: -532.055011 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.055011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.190562 (E_RNA)
where:
Base-Base interactions energy: -380.877
where: short stacking energy: -146.183
Base-Backbone interact. energy: -0.007
local terms energy: -151.306903
where:
bonds (distance) C4'-P energy: -28.471
bonds (distance) P-C4' energy: -26.464
flat angles C4'-P-C4' energy: -28.816
flat angles P-C4'-P energy: -26.752
tors. eta vs tors. theta energy: -40.804
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: 2
=====================================
Write number: 353
Temperature: 1.000000
Total energy: -552.821811 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.821811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.969676 (E_RNA)
where:
Base-Base interactions energy: -398.679
where: short stacking energy: -161.488
Base-Backbone interact. energy: -0.001
local terms energy: -154.289887
where:
bonds (distance) C4'-P energy: -25.704
bonds (distance) P-C4' energy: -25.990
flat angles C4'-P-C4' energy: -33.136
flat angles P-C4'-P energy: -20.366
tors. eta vs tors. theta energy: -49.093
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: 7
=====================================
Write number: 353
Temperature: 1.050000
Total energy: -534.453000 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.453000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.693384 (E_RNA)
where:
Base-Base interactions energy: -388.687
where: short stacking energy: -155.801
Base-Backbone interact. energy: 0.038
local terms energy: -146.044341
where:
bonds (distance) C4'-P energy: -25.485
bonds (distance) P-C4' energy: -25.741
flat angles C4'-P-C4' energy: -29.300
flat angles P-C4'-P energy: -19.435
tors. eta vs tors. theta energy: -46.083
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: 5, replica: 4
=====================================
Write number: 353
Temperature: 1.100000
Total energy: -526.354350 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.354350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.759705 (E_RNA)
where:
Base-Base interactions energy: -373.268
where: short stacking energy: -146.059
Base-Backbone interact. energy: -0.124
local terms energy: -153.855096
where:
bonds (distance) C4'-P energy: -30.064
bonds (distance) P-C4' energy: -28.351
flat angles C4'-P-C4' energy: -26.959
flat angles P-C4'-P energy: -20.493
tors. eta vs tors. theta energy: -47.988
Dist. restrs. and SS energy: 0.405 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.488 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 353
Temperature: 1.150000
Total energy: -519.568787 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.568787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.995570 (E_RNA)
where:
Base-Base interactions energy: -372.853
where: short stacking energy: -146.116
Base-Backbone interact. energy: -0.007
local terms energy: -147.135652
where:
bonds (distance) C4'-P energy: -20.535
bonds (distance) P-C4' energy: -22.361
flat angles C4'-P-C4' energy: -32.759
flat angles P-C4'-P energy: -22.936
tors. eta vs tors. theta energy: -48.544
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: 5
=====================================
Write number: 353
Temperature: 1.200000
Total energy: -512.533567 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.533567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.347504 (E_RNA)
where:
Base-Base interactions energy: -369.918
where: short stacking energy: -141.063
Base-Backbone interact. energy: -0.296
local terms energy: -143.134222
where:
bonds (distance) C4'-P energy: -29.092
bonds (distance) P-C4' energy: -25.042
flat angles C4'-P-C4' energy: -28.658
flat angles P-C4'-P energy: -19.030
tors. eta vs tors. theta energy: -41.313
Dist. restrs. and SS energy: 0.814 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 353
Temperature: 1.250000
Total energy: -502.478317 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.478317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.068007 (E_RNA)
where:
Base-Base interactions energy: -371.626
where: short stacking energy: -141.292
Base-Backbone interact. energy: 0.354
local terms energy: -131.796034
where:
bonds (distance) C4'-P energy: -15.486
bonds (distance) P-C4' energy: -21.933
flat angles C4'-P-C4' energy: -25.692
flat angles P-C4'-P energy: -22.553
tors. eta vs tors. theta energy: -46.131
Dist. restrs. and SS energy: 0.590 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 353
Temperature: 1.300000
Total energy: -473.053556 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -473.053556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -473.551796 (E_RNA)
where:
Base-Base interactions energy: -335.492
where: short stacking energy: -124.722
Base-Backbone interact. energy: -0.008
local terms energy: -138.052125
where:
bonds (distance) C4'-P energy: -26.055
bonds (distance) P-C4' energy: -25.199
flat angles C4'-P-C4' energy: -28.636
flat angles P-C4'-P energy: -16.492
tors. eta vs tors. theta energy: -41.670
Dist. restrs. and SS energy: 0.498 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 353
Temperature: 1.350000
Total energy: -425.074873 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -425.074873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -428.406906 (E_RNA)
where:
Base-Base interactions energy: -318.256
where: short stacking energy: -114.397
Base-Backbone interact. energy: -0.240
local terms energy: -112.894846
where:
bonds (distance) C4'-P energy: -21.162
bonds (distance) P-C4' energy: -24.090
flat angles C4'-P-C4' energy: -23.493
flat angles P-C4'-P energy: -18.752
tors. eta vs tors. theta energy: -25.397
Dist. restrs. and SS energy: 3.332 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.984 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 354
Temperature: 0.900000
Total energy: -554.526939 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.526939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.706954 (E_RNA)
where:
Base-Base interactions energy: -395.172
where: short stacking energy: -161.094
Base-Backbone interact. energy: -0.044
local terms energy: -159.491133
where:
bonds (distance) C4'-P energy: -23.489
bonds (distance) P-C4' energy: -34.501
flat angles C4'-P-C4' energy: -30.943
flat angles P-C4'-P energy: -24.447
tors. eta vs tors. theta energy: -46.111
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: 354
Temperature: 0.950000
Total energy: -549.041943 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.041943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.115360 (E_RNA)
where:
Base-Base interactions energy: -396.258
where: short stacking energy: -153.295
Base-Backbone interact. energy: -0.254
local terms energy: -152.765221
where:
bonds (distance) C4'-P energy: -24.569
bonds (distance) P-C4' energy: -26.636
flat angles C4'-P-C4' energy: -33.195
flat angles P-C4'-P energy: -24.756
tors. eta vs tors. theta energy: -43.608
Dist. restrs. and SS energy: 0.073 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.162 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 354
Temperature: 1.000000
Total energy: -549.112536 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.112536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.471180 (E_RNA)
where:
Base-Base interactions energy: -384.327
where: short stacking energy: -152.734
Base-Backbone interact. energy: -0.239
local terms energy: -164.904900
where:
bonds (distance) C4'-P energy: -29.911
bonds (distance) P-C4' energy: -29.704
flat angles C4'-P-C4' energy: -32.472
flat angles P-C4'-P energy: -24.794
tors. eta vs tors. theta energy: -48.022
Dist. restrs. and SS energy: 0.359 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 354
Temperature: 1.050000
Total energy: -538.468622 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.468622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.573599 (E_RNA)
where:
Base-Base interactions energy: -381.557
where: short stacking energy: -145.689
Base-Backbone interact. energy: -0.027
local terms energy: -157.259174
where:
bonds (distance) C4'-P energy: -24.628
bonds (distance) P-C4' energy: -27.482
flat angles C4'-P-C4' energy: -32.703
flat angles P-C4'-P energy: -28.082
tors. eta vs tors. theta energy: -44.364
Dist. restrs. and SS energy: 0.105 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.269 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 354
Temperature: 1.100000
Total energy: -531.201160 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.201160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.468765 (E_RNA)
where:
Base-Base interactions energy: -380.126
where: short stacking energy: -145.982
Base-Backbone interact. energy: -0.074
local terms energy: -151.267969
where:
bonds (distance) C4'-P energy: -28.892
bonds (distance) P-C4' energy: -26.649
flat angles C4'-P-C4' energy: -28.141
flat angles P-C4'-P energy: -24.330
tors. eta vs tors. theta energy: -43.256
Dist. restrs. and SS energy: 0.268 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 354
Temperature: 1.150000
Total energy: -520.061967 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.061967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.390804 (E_RNA)
where:
Base-Base interactions energy: -368.625
where: short stacking energy: -148.764
Base-Backbone interact. energy: -0.239
local terms energy: -151.527227
where:
bonds (distance) C4'-P energy: -27.117
bonds (distance) P-C4' energy: -31.491
flat angles C4'-P-C4' energy: -23.750
flat angles P-C4'-P energy: -24.856
tors. eta vs tors. theta energy: -44.314
Dist. restrs. and SS energy: 0.329 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 354
Temperature: 1.200000
Total energy: -520.423151 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.423151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.103918 (E_RNA)
where:
Base-Base interactions energy: -365.811
where: short stacking energy: -138.822
Base-Backbone interact. energy: -0.012
local terms energy: -157.362373
where:
bonds (distance) C4'-P energy: -23.283
bonds (distance) P-C4' energy: -31.256
flat angles C4'-P-C4' energy: -31.206
flat angles P-C4'-P energy: -25.875
tors. eta vs tors. theta energy: -45.743
Dist. restrs. and SS energy: 0.681 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.081 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 354
Temperature: 1.250000
Total energy: -505.692748 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.692748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.329318 (E_RNA)
where:
Base-Base interactions energy: -365.636
where: short stacking energy: -142.297
Base-Backbone interact. energy: -0.011
local terms energy: -140.682617
where:
bonds (distance) C4'-P energy: -28.081
bonds (distance) P-C4' energy: -24.029
flat angles C4'-P-C4' energy: -24.817
flat angles P-C4'-P energy: -19.961
tors. eta vs tors. theta energy: -43.794
Dist. restrs. and SS energy: 0.637 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 354
Temperature: 1.300000
Total energy: -440.984287 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -440.984287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -444.437447 (E_RNA)
where:
Base-Base interactions energy: -314.965
where: short stacking energy: -118.557
Base-Backbone interact. energy: 5.752
local terms energy: -135.224605
where:
bonds (distance) C4'-P energy: -25.365
bonds (distance) P-C4' energy: -23.784
flat angles C4'-P-C4' energy: -27.950
flat angles P-C4'-P energy: -23.171
tors. eta vs tors. theta energy: -34.955
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: 10, replica: 1
=====================================
Write number: 354
Temperature: 1.350000
Total energy: -464.514686 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -464.514686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -464.831561 (E_RNA)
where:
Base-Base interactions energy: -339.666
where: short stacking energy: -127.153
Base-Backbone interact. energy: -0.019
local terms energy: -125.146409
where:
bonds (distance) C4'-P energy: -9.627
bonds (distance) P-C4' energy: -28.027
flat angles C4'-P-C4' energy: -25.860
flat angles P-C4'-P energy: -19.226
tors. eta vs tors. theta energy: -42.406
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: 1, replica: 9
=====================================
Write number: 355
Temperature: 0.900000
Total energy: -561.510132 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.510132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.666074 (E_RNA)
where:
Base-Base interactions energy: -399.582
where: short stacking energy: -164.845
Base-Backbone interact. energy: -0.000
local terms energy: -162.084058
where:
bonds (distance) C4'-P energy: -25.019
bonds (distance) P-C4' energy: -28.851
flat angles C4'-P-C4' energy: -33.463
flat angles P-C4'-P energy: -27.000
tors. eta vs tors. theta energy: -47.751
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: 2
=====================================
Write number: 355
Temperature: 0.950000
Total energy: -560.322611 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.322611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.587615 (E_RNA)
where:
Base-Base interactions energy: -401.857
where: short stacking energy: -158.956
Base-Backbone interact. energy: -0.003
local terms energy: -158.875601
where:
bonds (distance) C4'-P energy: -29.555
bonds (distance) P-C4' energy: -25.434
flat angles C4'-P-C4' energy: -31.542
flat angles P-C4'-P energy: -23.673
tors. eta vs tors. theta energy: -48.671
Dist. restrs. and SS energy: 0.265 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.147 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 355
Temperature: 1.000000
Total energy: -542.051307 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.051307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.425066 (E_RNA)
where:
Base-Base interactions energy: -387.492
where: short stacking energy: -152.852
Base-Backbone interact. energy: -0.274
local terms energy: -154.659864
where:
bonds (distance) C4'-P energy: -22.912
bonds (distance) P-C4' energy: -25.713
flat angles C4'-P-C4' energy: -32.357
flat angles P-C4'-P energy: -23.800
tors. eta vs tors. theta energy: -49.879
Dist. restrs. and SS energy: 0.374 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 355
Temperature: 1.050000
Total energy: -541.677126 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.677126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.837311 (E_RNA)
where:
Base-Base interactions energy: -388.280
where: short stacking energy: -156.431
Base-Backbone interact. energy: -0.225
local terms energy: -153.332292
where:
bonds (distance) C4'-P energy: -18.331
bonds (distance) P-C4' energy: -30.029
flat angles C4'-P-C4' energy: -34.344
flat angles P-C4'-P energy: -23.710
tors. eta vs tors. theta energy: -46.919
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: 7
=====================================
Write number: 355
Temperature: 1.100000
Total energy: -524.992023 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.992023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.217918 (E_RNA)
where:
Base-Base interactions energy: -372.514
where: short stacking energy: -145.457
Base-Backbone interact. energy: -0.007
local terms energy: -152.950909
where:
bonds (distance) C4'-P energy: -27.995
bonds (distance) P-C4' energy: -26.498
flat angles C4'-P-C4' energy: -33.991
flat angles P-C4'-P energy: -19.528
tors. eta vs tors. theta energy: -44.939
Dist. restrs. and SS energy: 0.226 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.254 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 355
Temperature: 1.150000
Total energy: -529.099099 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.099099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.452398 (E_RNA)
where:
Base-Base interactions energy: -378.260
where: short stacking energy: -153.091
Base-Backbone interact. energy: -0.001
local terms energy: -151.191313
where:
bonds (distance) C4'-P energy: -30.230
bonds (distance) P-C4' energy: -21.728
flat angles C4'-P-C4' energy: -29.935
flat angles P-C4'-P energy: -21.220
tors. eta vs tors. theta energy: -48.079
Dist. restrs. and SS energy: 0.353 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 355
Temperature: 1.200000
Total energy: -507.448342 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.448342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.604831 (E_RNA)
where:
Base-Base interactions energy: -383.958
where: short stacking energy: -144.434
Base-Backbone interact. energy: -0.003
local terms energy: -125.095553
where:
bonds (distance) C4'-P energy: -19.098
bonds (distance) P-C4' energy: -13.577
flat angles C4'-P-C4' energy: -32.200
flat angles P-C4'-P energy: -15.412
tors. eta vs tors. theta energy: -44.807
Dist. restrs. and SS energy: 0.156 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.451 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 355
Temperature: 1.250000
Total energy: -493.453714 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -493.453714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -493.811998 (E_RNA)
where:
Base-Base interactions energy: -358.080
where: short stacking energy: -137.251
Base-Backbone interact. energy: -0.322
local terms energy: -135.409508
where:
bonds (distance) C4'-P energy: -19.554
bonds (distance) P-C4' energy: -23.713
flat angles C4'-P-C4' energy: -24.972
flat angles P-C4'-P energy: -22.135
tors. eta vs tors. theta energy: -45.036
Dist. restrs. and SS energy: 0.358 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 355
Temperature: 1.300000
Total energy: -431.969863 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -431.969863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -434.184820 (E_RNA)
where:
Base-Base interactions energy: -321.915
where: short stacking energy: -128.035
Base-Backbone interact. energy: -0.209
local terms energy: -112.061192
where:
bonds (distance) C4'-P energy: -10.799
bonds (distance) P-C4' energy: -21.830
flat angles C4'-P-C4' energy: -25.441
flat angles P-C4'-P energy: -24.759
tors. eta vs tors. theta energy: -29.232
Dist. restrs. and SS energy: 2.215 (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: 1
=====================================
Write number: 355
Temperature: 1.350000
Total energy: -468.387683 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -468.387683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -468.766586 (E_RNA)
where:
Base-Base interactions energy: -346.673
where: short stacking energy: -130.871
Base-Backbone interact. energy: -0.065
local terms energy: -122.028410
where:
bonds (distance) C4'-P energy: -15.905
bonds (distance) P-C4' energy: -20.363
flat angles C4'-P-C4' energy: -26.461
flat angles P-C4'-P energy: -20.711
tors. eta vs tors. theta energy: -38.589
Dist. restrs. and SS energy: 0.379 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 356
Temperature: 0.900000
Total energy: -561.940298 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.940298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.170853 (E_RNA)
where:
Base-Base interactions energy: -398.477
where: short stacking energy: -158.018
Base-Backbone interact. energy: -0.000
local terms energy: -163.693914
where:
bonds (distance) C4'-P energy: -30.533
bonds (distance) P-C4' energy: -29.060
flat angles C4'-P-C4' energy: -29.548
flat angles P-C4'-P energy: -23.819
tors. eta vs tors. theta energy: -50.734
Dist. restrs. and SS energy: 0.231 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 356
Temperature: 0.950000
Total energy: -558.266935 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.266935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.955303 (E_RNA)
where:
Base-Base interactions energy: -388.292
where: short stacking energy: -152.981
Base-Backbone interact. energy: -0.004
local terms energy: -170.659992
where:
bonds (distance) C4'-P energy: -29.467
bonds (distance) P-C4' energy: -31.471
flat angles C4'-P-C4' energy: -33.794
flat angles P-C4'-P energy: -25.574
tors. eta vs tors. theta energy: -50.354
Dist. restrs. and SS energy: 0.688 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 356
Temperature: 1.000000
Total energy: -550.032806 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.032806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.339908 (E_RNA)
where:
Base-Base interactions energy: -388.456
where: short stacking energy: -158.816
Base-Backbone interact. energy: 0.308
local terms energy: -162.192019
where:
bonds (distance) C4'-P energy: -26.838
bonds (distance) P-C4' energy: -27.705
flat angles C4'-P-C4' energy: -33.830
flat angles P-C4'-P energy: -24.114
tors. eta vs tors. theta energy: -49.704
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: 6
=====================================
Write number: 356
Temperature: 1.050000
Total energy: -529.369698 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.369698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.448352 (E_RNA)
where:
Base-Base interactions energy: -380.545
where: short stacking energy: -151.595
Base-Backbone interact. energy: -0.047
local terms energy: -149.243909
where:
bonds (distance) C4'-P energy: -24.577
bonds (distance) P-C4' energy: -26.165
flat angles C4'-P-C4' energy: -30.359
flat angles P-C4'-P energy: -26.190
tors. eta vs tors. theta energy: -41.953
Dist. restrs. and SS energy: 0.079 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.388 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 356
Temperature: 1.100000
Total energy: -531.664489 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.664489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.818904 (E_RNA)
where:
Base-Base interactions energy: -382.882
where: short stacking energy: -150.101
Base-Backbone interact. energy: -0.357
local terms energy: -148.579844
where:
bonds (distance) C4'-P energy: -19.621
bonds (distance) P-C4' energy: -23.889
flat angles C4'-P-C4' energy: -32.004
flat angles P-C4'-P energy: -24.982
tors. eta vs tors. theta energy: -48.084
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: 7
=====================================
Write number: 356
Temperature: 1.150000
Total energy: -515.488088 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.488088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.730425 (E_RNA)
where:
Base-Base interactions energy: -370.851
where: short stacking energy: -139.235
Base-Backbone interact. energy: -0.003
local terms energy: -145.692133
where:
bonds (distance) C4'-P energy: -19.026
bonds (distance) P-C4' energy: -27.471
flat angles C4'-P-C4' energy: -30.623
flat angles P-C4'-P energy: -24.845
tors. eta vs tors. theta energy: -43.728
Dist. restrs. and SS energy: 0.242 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.816 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 356
Temperature: 1.200000
Total energy: -518.280465 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.280465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.784500 (E_RNA)
where:
Base-Base interactions energy: -368.420
where: short stacking energy: -139.342
Base-Backbone interact. energy: 0.059
local terms energy: -150.422851
where:
bonds (distance) C4'-P energy: -26.198
bonds (distance) P-C4' energy: -27.838
flat angles C4'-P-C4' energy: -27.916
flat angles P-C4'-P energy: -24.173
tors. eta vs tors. theta energy: -44.299
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: 5
=====================================
Write number: 356
Temperature: 1.250000
Total energy: -499.002598 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.002598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.136309 (E_RNA)
where:
Base-Base interactions energy: -362.576
where: short stacking energy: -136.952
Base-Backbone interact. energy: -0.006
local terms energy: -136.554153
where:
bonds (distance) C4'-P energy: -24.665
bonds (distance) P-C4' energy: -17.855
flat angles C4'-P-C4' energy: -29.874
flat angles P-C4'-P energy: -18.748
tors. eta vs tors. theta energy: -45.411
Dist. restrs. and SS energy: 0.134 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 356
Temperature: 1.300000
Total energy: -474.944301 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -474.944301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -475.974480 (E_RNA)
where:
Base-Base interactions energy: -338.349
where: short stacking energy: -128.218
Base-Backbone interact. energy: -0.425
local terms energy: -137.200109
where:
bonds (distance) C4'-P energy: -31.004
bonds (distance) P-C4' energy: -18.053
flat angles C4'-P-C4' energy: -28.878
flat angles P-C4'-P energy: -18.038
tors. eta vs tors. theta energy: -41.227
Dist. restrs. and SS energy: 1.030 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 356
Temperature: 1.350000
Total energy: -426.383009 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -426.383009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -429.474849 (E_RNA)
where:
Base-Base interactions energy: -314.840
where: short stacking energy: -121.345
Base-Backbone interact. energy: 4.630
local terms energy: -119.264143
where:
bonds (distance) C4'-P energy: -17.111
bonds (distance) P-C4' energy: -30.885
flat angles C4'-P-C4' energy: -27.098
flat angles P-C4'-P energy: -12.173
tors. eta vs tors. theta energy: -31.998
Dist. restrs. and SS energy: 3.092 (S_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: 357
Temperature: 0.900000
Total energy: -555.700688 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.700688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.079546 (E_RNA)
where:
Base-Base interactions energy: -396.464
where: short stacking energy: -157.484
Base-Backbone interact. energy: -0.007
local terms energy: -159.749535
where:
bonds (distance) C4'-P energy: -32.806
bonds (distance) P-C4' energy: -32.387
flat angles C4'-P-C4' energy: -26.443
flat angles P-C4'-P energy: -22.100
tors. eta vs tors. theta energy: -46.013
Dist. restrs. and SS energy: 0.379 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.141 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 357
Temperature: 0.950000
Total energy: -558.453603 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.453603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.723704 (E_RNA)
where:
Base-Base interactions energy: -399.079
where: short stacking energy: -160.843
Base-Backbone interact. energy: -0.161
local terms energy: -159.483069
where:
bonds (distance) C4'-P energy: -22.214
bonds (distance) P-C4' energy: -27.049
flat angles C4'-P-C4' energy: -32.728
flat angles P-C4'-P energy: -29.815
tors. eta vs tors. theta energy: -47.677
Dist. restrs. and SS energy: 0.270 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 357
Temperature: 1.000000
Total energy: -531.741389 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.741389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.060948 (E_RNA)
where:
Base-Base interactions energy: -381.166
where: short stacking energy: -145.307
Base-Backbone interact. energy: -0.061
local terms energy: -151.113624
where:
bonds (distance) C4'-P energy: -27.886
bonds (distance) P-C4' energy: -27.465
flat angles C4'-P-C4' energy: -33.662
flat angles P-C4'-P energy: -18.968
tors. eta vs tors. theta energy: -43.132
Dist. restrs. and SS energy: 0.320 (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: 4
=====================================
Write number: 357
Temperature: 1.050000
Total energy: -533.055622 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.055622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.204590 (E_RNA)
where:
Base-Base interactions energy: -388.651
where: short stacking energy: -150.848
Base-Backbone interact. energy: -0.001
local terms energy: -144.552723
where:
bonds (distance) C4'-P energy: -29.459
bonds (distance) P-C4' energy: -22.361
flat angles C4'-P-C4' energy: -27.339
flat angles P-C4'-P energy: -18.861
tors. eta vs tors. theta energy: -46.533
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: 6
=====================================
Write number: 357
Temperature: 1.100000
Total energy: -524.988877 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.988877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.127940 (E_RNA)
where:
Base-Base interactions energy: -374.837
where: short stacking energy: -145.516
Base-Backbone interact. energy: -0.775
local terms energy: -149.516729
where:
bonds (distance) C4'-P energy: -25.759
bonds (distance) P-C4' energy: -29.600
flat angles C4'-P-C4' energy: -27.972
flat angles P-C4'-P energy: -22.233
tors. eta vs tors. theta energy: -43.952
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: 7
=====================================
Write number: 357
Temperature: 1.150000
Total energy: -515.223452 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.223452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.538716 (E_RNA)
where:
Base-Base interactions energy: -370.913
where: short stacking energy: -134.706
Base-Backbone interact. energy: -0.098
local terms energy: -144.698548
where:
bonds (distance) C4'-P energy: -23.394
bonds (distance) P-C4' energy: -31.767
flat angles C4'-P-C4' energy: -27.792
flat angles P-C4'-P energy: -18.099
tors. eta vs tors. theta energy: -43.648
Dist. restrs. and SS energy: 0.315 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.171 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 357
Temperature: 1.200000
Total energy: -506.634386 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.634386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.123748 (E_RNA)
where:
Base-Base interactions energy: -360.215
where: short stacking energy: -139.548
Base-Backbone interact. energy: -0.361
local terms energy: -146.547792
where:
bonds (distance) C4'-P energy: -24.388
bonds (distance) P-C4' energy: -28.514
flat angles C4'-P-C4' energy: -27.789
flat angles P-C4'-P energy: -21.583
tors. eta vs tors. theta energy: -44.274
Dist. restrs. and SS energy: 0.489 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 357
Temperature: 1.250000
Total energy: -507.272762 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.272762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.735951 (E_RNA)
where:
Base-Base interactions energy: -368.464
where: short stacking energy: -145.333
Base-Backbone interact. energy: -0.261
local terms energy: -139.010621
where:
bonds (distance) C4'-P energy: -21.605
bonds (distance) P-C4' energy: -25.353
flat angles C4'-P-C4' energy: -24.133
flat angles P-C4'-P energy: -22.406
tors. eta vs tors. theta energy: -45.514
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: 1
=====================================
Write number: 357
Temperature: 1.300000
Total energy: -476.122611 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -476.122611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -476.757859 (E_RNA)
where:
Base-Base interactions energy: -348.950
where: short stacking energy: -134.643
Base-Backbone interact. energy: -0.146
local terms energy: -127.662235
where:
bonds (distance) C4'-P energy: -24.177
bonds (distance) P-C4' energy: -25.544
flat angles C4'-P-C4' energy: -20.411
flat angles P-C4'-P energy: -18.063
tors. eta vs tors. theta energy: -39.468
Dist. restrs. and SS energy: 0.635 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 357
Temperature: 1.350000
Total energy: -418.735775 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -418.735775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -421.341892 (E_RNA)
where:
Base-Base interactions energy: -303.303
where: short stacking energy: -110.313
Base-Backbone interact. energy: -1.352
local terms energy: -116.982940
where:
bonds (distance) C4'-P energy: -24.403
bonds (distance) P-C4' energy: -19.828
flat angles C4'-P-C4' energy: -27.010
flat angles P-C4'-P energy: -17.740
tors. eta vs tors. theta energy: -28.002
Dist. restrs. and SS energy: 2.606 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.296 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 358
Temperature: 0.900000
Total energy: -559.026383 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.026383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.334495 (E_RNA)
where:
Base-Base interactions energy: -397.959
where: short stacking energy: -158.745
Base-Backbone interact. energy: -0.002
local terms energy: -162.248227
where:
bonds (distance) C4'-P energy: -28.067
bonds (distance) P-C4' energy: -29.119
flat angles C4'-P-C4' energy: -32.206
flat angles P-C4'-P energy: -24.081
tors. eta vs tors. theta energy: -48.775
Dist. restrs. and SS energy: 0.308 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.875 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 358
Temperature: 0.950000
Total energy: -558.868980 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.868980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.127192 (E_RNA)
where:
Base-Base interactions energy: -398.907
where: short stacking energy: -159.536
Base-Backbone interact. energy: -0.005
local terms energy: -160.214763
where:
bonds (distance) C4'-P energy: -31.510
bonds (distance) P-C4' energy: -28.670
flat angles C4'-P-C4' energy: -28.357
flat angles P-C4'-P energy: -22.898
tors. eta vs tors. theta energy: -48.781
Dist. restrs. and SS energy: 0.258 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 358
Temperature: 1.000000
Total energy: -542.586886 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.586886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.865984 (E_RNA)
where:
Base-Base interactions energy: -385.513
where: short stacking energy: -146.953
Base-Backbone interact. energy: -0.211
local terms energy: -158.217940
where:
bonds (distance) C4'-P energy: -28.347
bonds (distance) P-C4' energy: -27.661
flat angles C4'-P-C4' energy: -32.760
flat angles P-C4'-P energy: -24.358
tors. eta vs tors. theta energy: -45.092
Dist. restrs. and SS energy: 0.279 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.076 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 358
Temperature: 1.050000
Total energy: -517.193707 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.193707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.256123 (E_RNA)
where:
Base-Base interactions energy: -372.312
where: short stacking energy: -143.507
Base-Backbone interact. energy: -0.004
local terms energy: -145.940509
where:
bonds (distance) C4'-P energy: -31.380
bonds (distance) P-C4' energy: -28.163
flat angles C4'-P-C4' energy: -26.357
flat angles P-C4'-P energy: -13.517
tors. eta vs tors. theta energy: -46.523
Dist. restrs. and SS energy: 1.062 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 358
Temperature: 1.100000
Total energy: -516.766043 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.766043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.120817 (E_RNA)
where:
Base-Base interactions energy: -371.162
where: short stacking energy: -140.811
Base-Backbone interact. energy: -0.271
local terms energy: -145.688404
where:
bonds (distance) C4'-P energy: -29.250
bonds (distance) P-C4' energy: -25.026
flat angles C4'-P-C4' energy: -29.767
flat angles P-C4'-P energy: -19.455
tors. eta vs tors. theta energy: -42.190
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: 6
=====================================
Write number: 358
Temperature: 1.150000
Total energy: -526.402894 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.402894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.577460 (E_RNA)
where:
Base-Base interactions energy: -377.512
where: short stacking energy: -147.241
Base-Backbone interact. energy: -0.051
local terms energy: -149.014174
where:
bonds (distance) C4'-P energy: -21.068
bonds (distance) P-C4' energy: -30.241
flat angles C4'-P-C4' energy: -27.384
flat angles P-C4'-P energy: -26.095
tors. eta vs tors. theta energy: -44.225
Dist. restrs. and SS energy: 0.175 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 358
Temperature: 1.200000
Total energy: -510.443254 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.443254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.950816 (E_RNA)
where:
Base-Base interactions energy: -366.527
where: short stacking energy: -140.357
Base-Backbone interact. energy: 1.681
local terms energy: -146.104673
where:
bonds (distance) C4'-P energy: -25.021
bonds (distance) P-C4' energy: -26.746
flat angles C4'-P-C4' energy: -30.898
flat angles P-C4'-P energy: -19.130
tors. eta vs tors. theta energy: -44.310
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: 10
=====================================
Write number: 358
Temperature: 1.250000
Total energy: -499.253573 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.253573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.562999 (E_RNA)
where:
Base-Base interactions energy: -370.133
where: short stacking energy: -140.971
Base-Backbone interact. energy: -0.124
local terms energy: -129.305320
where:
bonds (distance) C4'-P energy: -16.443
bonds (distance) P-C4' energy: -22.820
flat angles C4'-P-C4' energy: -26.298
flat angles P-C4'-P energy: -18.333
tors. eta vs tors. theta energy: -45.412
Dist. restrs. and SS energy: 0.309 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 358
Temperature: 1.300000
Total energy: -468.893565 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -468.893565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -469.443843 (E_RNA)
where:
Base-Base interactions energy: -354.724
where: short stacking energy: -135.592
Base-Backbone interact. energy: -0.010
local terms energy: -114.710204
where:
bonds (distance) C4'-P energy: -20.508
bonds (distance) P-C4' energy: -17.784
flat angles C4'-P-C4' energy: -19.022
flat angles P-C4'-P energy: -18.664
tors. eta vs tors. theta energy: -38.733
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: 10, replica: 3
=====================================
Write number: 358
Temperature: 1.350000
Total energy: -429.241655 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -429.241655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -431.441943 (E_RNA)
where:
Base-Base interactions energy: -319.023
where: short stacking energy: -120.361
Base-Backbone interact. energy: -1.010
local terms energy: -111.408834
where:
bonds (distance) C4'-P energy: -27.572
bonds (distance) P-C4' energy: -17.325
flat angles C4'-P-C4' energy: -19.505
flat angles P-C4'-P energy: -13.490
tors. eta vs tors. theta energy: -33.518
Dist. restrs. and SS energy: 2.200 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 359
Temperature: 0.900000
Total energy: -566.316510 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -566.316510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -566.480978 (E_RNA)
where:
Base-Base interactions energy: -406.284
where: short stacking energy: -155.392
Base-Backbone interact. energy: 0.057
local terms energy: -160.557269
where:
bonds (distance) C4'-P energy: -25.595
bonds (distance) P-C4' energy: -29.415
flat angles C4'-P-C4' energy: -35.256
flat angles P-C4'-P energy: -24.865
tors. eta vs tors. theta energy: -45.427
Dist. restrs. and SS energy: 0.164 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.303 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 359
Temperature: 0.950000
Total energy: -558.305243 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.305243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.527002 (E_RNA)
where:
Base-Base interactions energy: -397.580
where: short stacking energy: -158.783
Base-Backbone interact. energy: -0.001
local terms energy: -160.945916
where:
bonds (distance) C4'-P energy: -24.899
bonds (distance) P-C4' energy: -30.459
flat angles C4'-P-C4' energy: -32.235
flat angles P-C4'-P energy: -26.161
tors. eta vs tors. theta energy: -47.192
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: 359
Temperature: 1.000000
Total energy: -543.590034 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.590034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.841461 (E_RNA)
where:
Base-Base interactions energy: -386.987
where: short stacking energy: -147.778
Base-Backbone interact. energy: -0.000
local terms energy: -157.934355
where:
bonds (distance) C4'-P energy: -28.806
bonds (distance) P-C4' energy: -29.869
flat angles C4'-P-C4' energy: -31.256
flat angles P-C4'-P energy: -21.909
tors. eta vs tors. theta energy: -46.094
Dist. restrs. and SS energy: 0.251 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.080 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 359
Temperature: 1.050000
Total energy: -524.079351 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.079351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.347026 (E_RNA)
where:
Base-Base interactions energy: -368.117
where: short stacking energy: -140.419
Base-Backbone interact. energy: -0.021
local terms energy: -156.362001
where:
bonds (distance) C4'-P energy: -27.165
bonds (distance) P-C4' energy: -28.392
flat angles C4'-P-C4' energy: -32.988
flat angles P-C4'-P energy: -21.525
tors. eta vs tors. theta energy: -46.292
Dist. restrs. and SS energy: 0.268 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.153 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 359
Temperature: 1.100000
Total energy: -526.085978 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.085978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.302490 (E_RNA)
where:
Base-Base interactions energy: -376.554
where: short stacking energy: -147.418
Base-Backbone interact. energy: -0.500
local terms energy: -150.075144
where:
bonds (distance) C4'-P energy: -28.447
bonds (distance) P-C4' energy: -25.973
flat angles C4'-P-C4' energy: -31.463
flat angles P-C4'-P energy: -20.871
tors. eta vs tors. theta energy: -43.321
Dist. restrs. and SS energy: 0.217 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.827 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 359
Temperature: 1.150000
Total energy: -519.977600 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.977600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.142243 (E_RNA)
where:
Base-Base interactions energy: -378.391
where: short stacking energy: -142.671
Base-Backbone interact. energy: -0.006
local terms energy: -141.745695
where:
bonds (distance) C4'-P energy: -21.123
bonds (distance) P-C4' energy: -29.385
flat angles C4'-P-C4' energy: -29.619
flat angles P-C4'-P energy: -16.728
tors. eta vs tors. theta energy: -44.891
Dist. restrs. and SS energy: 0.165 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 359
Temperature: 1.200000
Total energy: -517.861057 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.861057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.266536 (E_RNA)
where:
Base-Base interactions energy: -369.970
where: short stacking energy: -140.582
Base-Backbone interact. energy: -0.009
local terms energy: -148.287438
where:
bonds (distance) C4'-P energy: -23.067
bonds (distance) P-C4' energy: -29.642
flat angles C4'-P-C4' energy: -28.973
flat angles P-C4'-P energy: -18.988
tors. eta vs tors. theta energy: -47.619
Dist. restrs. and SS energy: 0.405 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 359
Temperature: 1.250000
Total energy: -498.069621 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -498.069621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -498.371617 (E_RNA)
where:
Base-Base interactions energy: -366.641
where: short stacking energy: -148.170
Base-Backbone interact. energy: -0.008
local terms energy: -131.722434
where:
bonds (distance) C4'-P energy: -19.269
bonds (distance) P-C4' energy: -23.430
flat angles C4'-P-C4' energy: -25.785
flat angles P-C4'-P energy: -17.214
tors. eta vs tors. theta energy: -46.024
Dist. restrs. and SS energy: 0.302 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 359
Temperature: 1.300000
Total energy: -480.101173 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -480.101173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -480.502272 (E_RNA)
where:
Base-Base interactions energy: -353.071
where: short stacking energy: -133.839
Base-Backbone interact. energy: -0.016
local terms energy: -127.414751
where:
bonds (distance) C4'-P energy: -17.348
bonds (distance) P-C4' energy: -29.003
flat angles C4'-P-C4' energy: -26.856
flat angles P-C4'-P energy: -12.298
tors. eta vs tors. theta energy: -41.910
Dist. restrs. and SS energy: 0.401 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 359
Temperature: 1.350000
Total energy: -428.405710 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -428.405710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -431.384830 (E_RNA)
where:
Base-Base interactions energy: -316.002
where: short stacking energy: -116.237
Base-Backbone interact. energy: -0.265
local terms energy: -115.117269
where:
bonds (distance) C4'-P energy: -15.542
bonds (distance) P-C4' energy: -20.318
flat angles C4'-P-C4' energy: -31.010
flat angles P-C4'-P energy: -18.572
tors. eta vs tors. theta energy: -29.675
Dist. restrs. and SS energy: 2.979 (S_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: 360
Temperature: 0.900000
Total energy: -564.750101 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -564.750101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -564.943663 (E_RNA)
where:
Base-Base interactions energy: -400.947
where: short stacking energy: -155.281
Base-Backbone interact. energy: 0.686
local terms energy: -165.099152
where:
bonds (distance) C4'-P energy: -29.381
bonds (distance) P-C4' energy: -33.980
flat angles C4'-P-C4' energy: -34.291
flat angles P-C4'-P energy: -20.874
tors. eta vs tors. theta energy: -46.572
Dist. restrs. and SS energy: 0.194 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.416 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 360
Temperature: 0.950000
Total energy: -550.751759 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.751759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.038603 (E_RNA)
where:
Base-Base interactions energy: -392.423
where: short stacking energy: -158.424
Base-Backbone interact. energy: -0.042
local terms energy: -158.573203
where:
bonds (distance) C4'-P energy: -25.776
bonds (distance) P-C4' energy: -24.049
flat angles C4'-P-C4' energy: -34.909
flat angles P-C4'-P energy: -26.439
tors. eta vs tors. theta energy: -47.400
Dist. restrs. and SS energy: 0.287 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 360
Temperature: 1.000000
Total energy: -549.105028 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.105028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.215585 (E_RNA)
where:
Base-Base interactions energy: -393.014
where: short stacking energy: -155.721
Base-Backbone interact. energy: -0.057
local terms energy: -156.145078
where:
bonds (distance) C4'-P energy: -22.294
bonds (distance) P-C4' energy: -34.209
flat angles C4'-P-C4' energy: -32.249
flat angles P-C4'-P energy: -22.677
tors. eta vs tors. theta energy: -44.716
Dist. restrs. and SS energy: 0.111 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 360
Temperature: 1.050000
Total energy: -542.881086 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.881086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.133824 (E_RNA)
where:
Base-Base interactions energy: -387.628
where: short stacking energy: -151.471
Base-Backbone interact. energy: -0.049
local terms energy: -155.457406
where:
bonds (distance) C4'-P energy: -26.172
bonds (distance) P-C4' energy: -28.750
flat angles C4'-P-C4' energy: -31.417
flat angles P-C4'-P energy: -21.631
tors. eta vs tors. theta energy: -47.487
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: 5
=====================================
Write number: 360
Temperature: 1.100000
Total energy: -533.671965 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.671965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.030528 (E_RNA)
where:
Base-Base interactions energy: -375.265
where: short stacking energy: -149.020
Base-Backbone interact. energy: -0.000
local terms energy: -159.522857
where:
bonds (distance) C4'-P energy: -26.544
bonds (distance) P-C4' energy: -28.574
flat angles C4'-P-C4' energy: -34.025
flat angles P-C4'-P energy: -23.739
tors. eta vs tors. theta energy: -46.642
Dist. restrs. and SS energy: 0.359 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.757 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 360
Temperature: 1.150000
Total energy: -519.955443 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.955443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.779628 (E_RNA)
where:
Base-Base interactions energy: -368.149
where: short stacking energy: -146.370
Base-Backbone interact. energy: -0.196
local terms energy: -152.434149
where:
bonds (distance) C4'-P energy: -26.143
bonds (distance) P-C4' energy: -28.713
flat angles C4'-P-C4' energy: -33.422
flat angles P-C4'-P energy: -18.847
tors. eta vs tors. theta energy: -45.310
Dist. restrs. and SS energy: 0.824 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 360
Temperature: 1.200000
Total energy: -523.713017 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.713017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.912686 (E_RNA)
where:
Base-Base interactions energy: -379.043
where: short stacking energy: -143.073
Base-Backbone interact. energy: -0.244
local terms energy: -144.625752
where:
bonds (distance) C4'-P energy: -19.586
bonds (distance) P-C4' energy: -28.002
flat angles C4'-P-C4' energy: -28.197
flat angles P-C4'-P energy: -22.706
tors. eta vs tors. theta energy: -46.134
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: 10
=====================================
Write number: 360
Temperature: 1.250000
Total energy: -485.651706 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -485.651706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -486.069902 (E_RNA)
where:
Base-Base interactions energy: -342.938
where: short stacking energy: -126.486
Base-Backbone interact. energy: -0.176
local terms energy: -142.955624
where:
bonds (distance) C4'-P energy: -28.609
bonds (distance) P-C4' energy: -27.220
flat angles C4'-P-C4' energy: -32.126
flat angles P-C4'-P energy: -19.771
tors. eta vs tors. theta energy: -35.229
Dist. restrs. and SS energy: 0.418 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 360
Temperature: 1.300000
Total energy: -445.829612 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -445.829612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -448.487419 (E_RNA)
where:
Base-Base interactions energy: -330.475
where: short stacking energy: -124.656
Base-Backbone interact. energy: 2.115
local terms energy: -120.127212
where:
bonds (distance) C4'-P energy: -14.393
bonds (distance) P-C4' energy: -28.861
flat angles C4'-P-C4' energy: -26.609
flat angles P-C4'-P energy: -15.348
tors. eta vs tors. theta energy: -34.917
Dist. restrs. and SS energy: 2.658 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 360
Temperature: 1.350000
Total energy: -475.273550 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -475.273550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -476.464172 (E_RNA)
where:
Base-Base interactions energy: -342.509
where: short stacking energy: -127.720
Base-Backbone interact. energy: -0.021
local terms energy: -133.934082
where:
bonds (distance) C4'-P energy: -27.093
bonds (distance) P-C4' energy: -28.459
flat angles C4'-P-C4' energy: -20.839
flat angles P-C4'-P energy: -15.600
tors. eta vs tors. theta energy: -41.943
Dist. restrs. and SS energy: 1.191 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 361
Temperature: 0.900000
Total energy: -557.327039 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.327039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.542030 (E_RNA)
where:
Base-Base interactions energy: -395.582
where: short stacking energy: -158.581
Base-Backbone interact. energy: -0.000
local terms energy: -161.959492
where:
bonds (distance) C4'-P energy: -26.993
bonds (distance) P-C4' energy: -29.569
flat angles C4'-P-C4' energy: -31.970
flat angles P-C4'-P energy: -23.258
tors. eta vs tors. theta energy: -50.170
Dist. restrs. and SS energy: 0.215 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 361
Temperature: 0.950000
Total energy: -551.732757 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.732757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.881432 (E_RNA)
where:
Base-Base interactions energy: -391.801
where: short stacking energy: -155.641
Base-Backbone interact. energy: -0.001
local terms energy: -160.078651
where:
bonds (distance) C4'-P energy: -24.694
bonds (distance) P-C4' energy: -30.440
flat angles C4'-P-C4' energy: -33.242
flat angles P-C4'-P energy: -22.655
tors. eta vs tors. theta energy: -49.048
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: 3, replica: 9
=====================================
Write number: 361
Temperature: 1.000000
Total energy: -542.830030 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.830030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.390469 (E_RNA)
where:
Base-Base interactions energy: -388.843
where: short stacking energy: -154.671
Base-Backbone interact. energy: -0.001
local terms energy: -154.546968
where:
bonds (distance) C4'-P energy: -25.415
bonds (distance) P-C4' energy: -30.617
flat angles C4'-P-C4' energy: -27.498
flat angles P-C4'-P energy: -23.836
tors. eta vs tors. theta energy: -47.181
Dist. restrs. and SS energy: 0.560 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 361
Temperature: 1.050000
Total energy: -533.537726 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.537726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.205148 (E_RNA)
where:
Base-Base interactions energy: -378.191
where: short stacking energy: -144.612
Base-Backbone interact. energy: -0.001
local terms energy: -156.013278
where:
bonds (distance) C4'-P energy: -21.335
bonds (distance) P-C4' energy: -30.933
flat angles C4'-P-C4' energy: -31.700
flat angles P-C4'-P energy: -26.238
tors. eta vs tors. theta energy: -45.808
Dist. restrs. and SS energy: 0.667 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 361
Temperature: 1.100000
Total energy: -535.928696 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.928696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.092109 (E_RNA)
where:
Base-Base interactions energy: -379.200
where: short stacking energy: -149.248
Base-Backbone interact. energy: 0.650
local terms energy: -157.542513
where:
bonds (distance) C4'-P energy: -27.595
bonds (distance) P-C4' energy: -31.617
flat angles C4'-P-C4' energy: -32.779
flat angles P-C4'-P energy: -19.868
tors. eta vs tors. theta energy: -45.683
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: 6
=====================================
Write number: 361
Temperature: 1.150000
Total energy: -518.063844 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.063844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.172022 (E_RNA)
where:
Base-Base interactions energy: -379.390
where: short stacking energy: -146.550
Base-Backbone interact. energy: -0.598
local terms energy: -138.184132
where:
bonds (distance) C4'-P energy: -23.530
bonds (distance) P-C4' energy: -21.195
flat angles C4'-P-C4' energy: -27.874
flat angles P-C4'-P energy: -21.322
tors. eta vs tors. theta energy: -44.262
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: 7, replica: 8
=====================================
Write number: 361
Temperature: 1.200000
Total energy: -521.702227 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.702227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.149748 (E_RNA)
where:
Base-Base interactions energy: -369.560
where: short stacking energy: -147.785
Base-Backbone interact. energy: -0.016
local terms energy: -152.573651
where:
bonds (distance) C4'-P energy: -24.105
bonds (distance) P-C4' energy: -26.069
flat angles C4'-P-C4' energy: -32.383
flat angles P-C4'-P energy: -21.896
tors. eta vs tors. theta energy: -48.122
Dist. restrs. and SS energy: 0.448 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 361
Temperature: 1.250000
Total energy: -462.423462 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -462.423462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -463.562082 (E_RNA)
where:
Base-Base interactions energy: -322.435
where: short stacking energy: -124.458
Base-Backbone interact. energy: 1.063
local terms energy: -142.189172
where:
bonds (distance) C4'-P energy: -27.991
bonds (distance) P-C4' energy: -28.313
flat angles C4'-P-C4' energy: -28.352
flat angles P-C4'-P energy: -20.837
tors. eta vs tors. theta energy: -36.696
Dist. restrs. and SS energy: 1.139 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 361
Temperature: 1.300000
Total energy: -470.586180 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -470.586180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -470.805811 (E_RNA)
where:
Base-Base interactions energy: -355.190
where: short stacking energy: -140.032
Base-Backbone interact. energy: 0.606
local terms energy: -116.853395
where:
bonds (distance) C4'-P energy: -10.710
bonds (distance) P-C4' energy: -17.469
flat angles C4'-P-C4' energy: -30.935
flat angles P-C4'-P energy: -15.244
tors. eta vs tors. theta energy: -42.497
Dist. restrs. and SS energy: 0.220 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.632 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 361
Temperature: 1.350000
Total energy: -475.823374 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -475.823374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -476.192838 (E_RNA)
where:
Base-Base interactions energy: -344.531
where: short stacking energy: -127.376
Base-Backbone interact. energy: -0.004
local terms energy: -131.657762
where:
bonds (distance) C4'-P energy: -31.494
bonds (distance) P-C4' energy: -24.588
flat angles C4'-P-C4' energy: -26.425
flat angles P-C4'-P energy: -13.250
tors. eta vs tors. theta energy: -35.900
Dist. restrs. and SS energy: 0.369 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 362
Temperature: 0.900000
Total energy: -556.654675 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.654675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.022134 (E_RNA)
where:
Base-Base interactions energy: -395.068
where: short stacking energy: -157.546
Base-Backbone interact. energy: -0.001
local terms energy: -161.952838
where:
bonds (distance) C4'-P energy: -27.994
bonds (distance) P-C4' energy: -32.810
flat angles C4'-P-C4' energy: -29.119
flat angles P-C4'-P energy: -23.949
tors. eta vs tors. theta energy: -48.081
Dist. restrs. and SS energy: 0.367 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 362
Temperature: 0.950000
Total energy: -549.610510 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.610510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.915743 (E_RNA)
where:
Base-Base interactions energy: -395.715
where: short stacking energy: -160.340
Base-Backbone interact. energy: -0.004
local terms energy: -154.195897
where:
bonds (distance) C4'-P energy: -25.930
bonds (distance) P-C4' energy: -28.693
flat angles C4'-P-C4' energy: -27.048
flat angles P-C4'-P energy: -23.865
tors. eta vs tors. theta energy: -48.661
Dist. restrs. and SS energy: 0.305 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 362
Temperature: 1.000000
Total energy: -537.525019 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.525019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.906777 (E_RNA)
where:
Base-Base interactions energy: -390.871
where: short stacking energy: -151.522
Base-Backbone interact. energy: -0.576
local terms energy: -146.459596
where:
bonds (distance) C4'-P energy: -27.783
bonds (distance) P-C4' energy: -26.562
flat angles C4'-P-C4' energy: -24.854
flat angles P-C4'-P energy: -23.511
tors. eta vs tors. theta energy: -43.750
Dist. restrs. and SS energy: 0.382 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 362
Temperature: 1.050000
Total energy: -529.772601 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.772601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.173499 (E_RNA)
where:
Base-Base interactions energy: -381.274
where: short stacking energy: -151.952
Base-Backbone interact. energy: -0.020
local terms energy: -148.879582
where:
bonds (distance) C4'-P energy: -25.979
bonds (distance) P-C4' energy: -28.003
flat angles C4'-P-C4' energy: -30.645
flat angles P-C4'-P energy: -17.144
tors. eta vs tors. theta energy: -47.109
Dist. restrs. and SS energy: 0.401 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 362
Temperature: 1.100000
Total energy: -527.570790 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.570790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.668068 (E_RNA)
where:
Base-Base interactions energy: -386.207
where: short stacking energy: -150.754
Base-Backbone interact. energy: -0.157
local terms energy: -144.039814
where:
bonds (distance) C4'-P energy: -14.241
bonds (distance) P-C4' energy: -26.783
flat angles C4'-P-C4' energy: -33.921
flat angles P-C4'-P energy: -23.084
tors. eta vs tors. theta energy: -46.011
Dist. restrs. and SS energy: 0.097 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.736 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 362
Temperature: 1.150000
Total energy: -523.784252 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.784252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.450255 (E_RNA)
where:
Base-Base interactions energy: -380.574
where: short stacking energy: -150.561
Base-Backbone interact. energy: -0.015
local terms energy: -143.861691
where:
bonds (distance) C4'-P energy: -15.285
bonds (distance) P-C4' energy: -24.794
flat angles C4'-P-C4' energy: -31.200
flat angles P-C4'-P energy: -24.700
tors. eta vs tors. theta energy: -47.882
Dist. restrs. and SS energy: 0.666 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 362
Temperature: 1.200000
Total energy: -523.739377 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.739377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.074851 (E_RNA)
where:
Base-Base interactions energy: -371.159
where: short stacking energy: -148.216
Base-Backbone interact. energy: -0.280
local terms energy: -153.500107
where:
bonds (distance) C4'-P energy: -21.261
bonds (distance) P-C4' energy: -31.454
flat angles C4'-P-C4' energy: -31.422
flat angles P-C4'-P energy: -24.622
tors. eta vs tors. theta energy: -44.740
Dist. restrs. and SS energy: 0.335 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.864 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 362
Temperature: 1.250000
Total energy: -452.093423 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -452.093423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -452.835120 (E_RNA)
where:
Base-Base interactions energy: -330.702
where: short stacking energy: -118.623
Base-Backbone interact. energy: 0.929
local terms energy: -123.061639
where:
bonds (distance) C4'-P energy: -22.437
bonds (distance) P-C4' energy: -29.226
flat angles C4'-P-C4' energy: -23.632
flat angles P-C4'-P energy: -16.668
tors. eta vs tors. theta energy: -31.098
Dist. restrs. and SS energy: 0.742 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 362
Temperature: 1.300000
Total energy: -504.853119 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.853119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.101251 (E_RNA)
where:
Base-Base interactions energy: -376.204
where: short stacking energy: -142.149
Base-Backbone interact. energy: 2.142
local terms energy: -131.038888
where:
bonds (distance) C4'-P energy: -25.957
bonds (distance) P-C4' energy: -19.278
flat angles C4'-P-C4' energy: -26.121
flat angles P-C4'-P energy: -16.338
tors. eta vs tors. theta energy: -43.345
Dist. restrs. and SS energy: 0.248 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 362
Temperature: 1.350000
Total energy: -474.395288 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -474.395288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -475.288631 (E_RNA)
where:
Base-Base interactions energy: -344.308
where: short stacking energy: -134.847
Base-Backbone interact. energy: -0.066
local terms energy: -130.914851
where:
bonds (distance) C4'-P energy: -25.287
bonds (distance) P-C4' energy: -22.400
flat angles C4'-P-C4' energy: -21.659
flat angles P-C4'-P energy: -20.204
tors. eta vs tors. theta energy: -41.366
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: 1, replica: 7
=====================================
Write number: 363
Temperature: 0.900000
Total energy: -554.562700 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.562700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.892450 (E_RNA)
where:
Base-Base interactions energy: -395.028
where: short stacking energy: -159.901
Base-Backbone interact. energy: -0.038
local terms energy: -159.826805
where:
bonds (distance) C4'-P energy: -23.598
bonds (distance) P-C4' energy: -32.069
flat angles C4'-P-C4' energy: -33.061
flat angles P-C4'-P energy: -21.517
tors. eta vs tors. theta energy: -49.582
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: 2
=====================================
Write number: 363
Temperature: 0.950000
Total energy: -562.815448 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.815448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.924682 (E_RNA)
where:
Base-Base interactions energy: -396.685
where: short stacking energy: -160.225
Base-Backbone interact. energy: -0.005
local terms energy: -166.234635
where:
bonds (distance) C4'-P energy: -28.504
bonds (distance) P-C4' energy: -25.269
flat angles C4'-P-C4' energy: -34.312
flat angles P-C4'-P energy: -26.402
tors. eta vs tors. theta energy: -51.749
Dist. restrs. and SS energy: 0.109 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 363
Temperature: 1.000000
Total energy: -543.944288 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.944288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.247467 (E_RNA)
where:
Base-Base interactions energy: -385.094
where: short stacking energy: -150.298
Base-Backbone interact. energy: -0.059
local terms energy: -159.094006
where:
bonds (distance) C4'-P energy: -30.191
bonds (distance) P-C4' energy: -31.058
flat angles C4'-P-C4' energy: -29.180
flat angles P-C4'-P energy: -19.763
tors. eta vs tors. theta energy: -48.902
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: 6
=====================================
Write number: 363
Temperature: 1.050000
Total energy: -537.451119 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.451119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.736858 (E_RNA)
where:
Base-Base interactions energy: -388.798
where: short stacking energy: -155.400
Base-Backbone interact. energy: -0.019
local terms energy: -148.919649
where:
bonds (distance) C4'-P energy: -19.954
bonds (distance) P-C4' energy: -27.422
flat angles C4'-P-C4' energy: -31.441
flat angles P-C4'-P energy: -22.693
tors. eta vs tors. theta energy: -47.409
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: 9
=====================================
Write number: 363
Temperature: 1.100000
Total energy: -526.332234 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.332234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.788410 (E_RNA)
where:
Base-Base interactions energy: -378.697
where: short stacking energy: -151.554
Base-Backbone interact. energy: -0.029
local terms energy: -148.062428
where:
bonds (distance) C4'-P energy: -24.959
bonds (distance) P-C4' energy: -27.803
flat angles C4'-P-C4' energy: -30.879
flat angles P-C4'-P energy: -21.448
tors. eta vs tors. theta energy: -42.973
Dist. restrs. and SS energy: 0.456 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 363
Temperature: 1.150000
Total energy: -527.182903 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.182903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.262061 (E_RNA)
where:
Base-Base interactions energy: -378.118
where: short stacking energy: -149.084
Base-Backbone interact. energy: -0.051
local terms energy: -149.093524
where:
bonds (distance) C4'-P energy: -24.832
bonds (distance) P-C4' energy: -21.789
flat angles C4'-P-C4' energy: -31.529
flat angles P-C4'-P energy: -23.221
tors. eta vs tors. theta energy: -47.722
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: 7, replica: 8
=====================================
Write number: 363
Temperature: 1.200000
Total energy: -513.452093 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.452093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.911919 (E_RNA)
where:
Base-Base interactions energy: -368.462
where: short stacking energy: -142.976
Base-Backbone interact. energy: -0.331
local terms energy: -145.118741
where:
bonds (distance) C4'-P energy: -25.013
bonds (distance) P-C4' energy: -25.553
flat angles C4'-P-C4' energy: -31.716
flat angles P-C4'-P energy: -21.116
tors. eta vs tors. theta energy: -41.720
Dist. restrs. and SS energy: 0.460 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 363
Temperature: 1.250000
Total energy: -503.793775 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.793775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.073244 (E_RNA)
where:
Base-Base interactions energy: -373.482
where: short stacking energy: -144.166
Base-Backbone interact. energy: -0.302
local terms energy: -130.289106
where:
bonds (distance) C4'-P energy: -19.534
bonds (distance) P-C4' energy: -20.738
flat angles C4'-P-C4' energy: -26.044
flat angles P-C4'-P energy: -19.625
tors. eta vs tors. theta energy: -44.348
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: 3
=====================================
Write number: 363
Temperature: 1.300000
Total energy: -469.133597 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -469.133597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -471.340924 (E_RNA)
where:
Base-Base interactions energy: -339.153
where: short stacking energy: -130.558
Base-Backbone interact. energy: 1.277
local terms energy: -133.464861
where:
bonds (distance) C4'-P energy: -23.686
bonds (distance) P-C4' energy: -28.352
flat angles C4'-P-C4' energy: -27.335
flat angles P-C4'-P energy: -18.667
tors. eta vs tors. theta energy: -35.425
Dist. restrs. and SS energy: 2.207 (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: 1
=====================================
Write number: 363
Temperature: 1.350000
Total energy: -474.905285 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -474.905285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -476.152535 (E_RNA)
where:
Base-Base interactions energy: -346.384
where: short stacking energy: -131.169
Base-Backbone interact. energy: -0.116
local terms energy: -129.652698
where:
bonds (distance) C4'-P energy: -17.810
bonds (distance) P-C4' energy: -26.056
flat angles C4'-P-C4' energy: -28.876
flat angles P-C4'-P energy: -18.888
tors. eta vs tors. theta energy: -38.021
Dist. restrs. and SS energy: 1.247 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 364
Temperature: 0.900000
Total energy: -564.080569 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -564.080569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -564.368351 (E_RNA)
where:
Base-Base interactions energy: -397.779
where: short stacking energy: -159.119
Base-Backbone interact. energy: -0.001
local terms energy: -166.734131
where:
bonds (distance) C4'-P energy: -30.640
bonds (distance) P-C4' energy: -30.070
flat angles C4'-P-C4' energy: -31.516
flat angles P-C4'-P energy: -25.764
tors. eta vs tors. theta energy: -48.744
Dist. restrs. and SS energy: 0.288 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.146 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 364
Temperature: 0.950000
Total energy: -545.017540 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.017540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.239039 (E_RNA)
where:
Base-Base interactions energy: -393.677
where: short stacking energy: -152.622
Base-Backbone interact. energy: -0.000
local terms energy: -151.705041
where:
bonds (distance) C4'-P energy: -26.655
bonds (distance) P-C4' energy: -23.758
flat angles C4'-P-C4' energy: -32.193
flat angles P-C4'-P energy: -22.060
tors. eta vs tors. theta energy: -47.040
Dist. restrs. and SS energy: 0.221 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.144 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 364
Temperature: 1.000000
Total energy: -555.510508 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.510508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.632310 (E_RNA)
where:
Base-Base interactions energy: -388.318
where: short stacking energy: -151.872
Base-Backbone interact. energy: -0.530
local terms energy: -166.784060
where:
bonds (distance) C4'-P energy: -33.741
bonds (distance) P-C4' energy: -30.729
flat angles C4'-P-C4' energy: -30.555
flat angles P-C4'-P energy: -23.562
tors. eta vs tors. theta energy: -48.197
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: 5
=====================================
Write number: 364
Temperature: 1.050000
Total energy: -532.261796 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.261796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.756325 (E_RNA)
where:
Base-Base interactions energy: -384.083
where: short stacking energy: -146.961
Base-Backbone interact. energy: -0.597
local terms energy: -148.076450
where:
bonds (distance) C4'-P energy: -20.016
bonds (distance) P-C4' energy: -26.690
flat angles C4'-P-C4' energy: -31.329
flat angles P-C4'-P energy: -24.007
tors. eta vs tors. theta energy: -46.035
Dist. restrs. and SS energy: 0.495 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 364
Temperature: 1.100000
Total energy: -533.678685 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.678685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.984202 (E_RNA)
where:
Base-Base interactions energy: -386.864
where: short stacking energy: -155.019
Base-Backbone interact. energy: -0.014
local terms energy: -147.106070
where:
bonds (distance) C4'-P energy: -20.243
bonds (distance) P-C4' energy: -30.367
flat angles C4'-P-C4' energy: -28.049
flat angles P-C4'-P energy: -21.591
tors. eta vs tors. theta energy: -46.856
Dist. restrs. and SS energy: 0.306 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 364
Temperature: 1.150000
Total energy: -534.464002 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.464002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.833658 (E_RNA)
where:
Base-Base interactions energy: -389.037
where: short stacking energy: -150.374
Base-Backbone interact. energy: -0.044
local terms energy: -145.751853
where:
bonds (distance) C4'-P energy: -28.669
bonds (distance) P-C4' energy: -25.900
flat angles C4'-P-C4' energy: -24.959
flat angles P-C4'-P energy: -17.744
tors. eta vs tors. theta energy: -48.480
Dist. restrs. and SS energy: 0.370 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 364
Temperature: 1.200000
Total energy: -515.050693 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.050693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.304771 (E_RNA)
where:
Base-Base interactions energy: -364.394
where: short stacking energy: -144.961
Base-Backbone interact. energy: -0.072
local terms energy: -150.945502
where:
bonds (distance) C4'-P energy: -20.510
bonds (distance) P-C4' energy: -31.936
flat angles C4'-P-C4' energy: -30.258
flat angles P-C4'-P energy: -19.403
tors. eta vs tors. theta energy: -48.838
Dist. restrs. and SS energy: 0.254 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.107 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 364
Temperature: 1.250000
Total energy: -506.389099 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.389099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.999457 (E_RNA)
where:
Base-Base interactions energy: -364.654
where: short stacking energy: -132.478
Base-Backbone interact. energy: -0.004
local terms energy: -142.341995
where:
bonds (distance) C4'-P energy: -23.535
bonds (distance) P-C4' energy: -20.613
flat angles C4'-P-C4' energy: -30.572
flat angles P-C4'-P energy: -23.511
tors. eta vs tors. theta energy: -44.111
Dist. restrs. and SS energy: 0.610 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 364
Temperature: 1.300000
Total energy: -486.035291 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -486.035291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -486.639021 (E_RNA)
where:
Base-Base interactions energy: -367.538
where: short stacking energy: -141.784
Base-Backbone interact. energy: -0.298
local terms energy: -118.803264
where:
bonds (distance) C4'-P energy: -18.110
bonds (distance) P-C4' energy: -19.482
flat angles C4'-P-C4' energy: -24.513
flat angles P-C4'-P energy: -16.818
tors. eta vs tors. theta energy: -39.880
Dist. restrs. and SS energy: 0.604 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 364
Temperature: 1.350000
Total energy: -437.505241 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -437.505241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -439.916775 (E_RNA)
where:
Base-Base interactions energy: -325.818
where: short stacking energy: -120.544
Base-Backbone interact. energy: -0.107
local terms energy: -113.991609
where:
bonds (distance) C4'-P energy: -13.103
bonds (distance) P-C4' energy: -24.022
flat angles C4'-P-C4' energy: -28.448
flat angles P-C4'-P energy: -15.861
tors. eta vs tors. theta energy: -32.557
Dist. restrs. and SS energy: 2.412 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 365
Temperature: 0.900000
Total energy: -559.947816 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.947816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.136746 (E_RNA)
where:
Base-Base interactions energy: -398.853
where: short stacking energy: -158.639
Base-Backbone interact. energy: -0.178
local terms energy: -162.013672
where:
bonds (distance) C4'-P energy: -29.159
bonds (distance) P-C4' energy: -25.722
flat angles C4'-P-C4' energy: -32.461
flat angles P-C4'-P energy: -26.025
tors. eta vs tors. theta energy: -48.646
Dist. restrs. and SS energy: 0.189 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.908 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 365
Temperature: 0.950000
Total energy: -539.627734 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.627734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.782820 (E_RNA)
where:
Base-Base interactions energy: -394.234
where: short stacking energy: -153.356
Base-Backbone interact. energy: -0.006
local terms energy: -145.810898
where:
bonds (distance) C4'-P energy: -22.901
bonds (distance) P-C4' energy: -24.471
flat angles C4'-P-C4' energy: -27.263
flat angles P-C4'-P energy: -25.386
tors. eta vs tors. theta energy: -45.789
Dist. restrs. and SS energy: 0.155 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.267 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 365
Temperature: 1.000000
Total energy: -546.178885 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.178885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.331151 (E_RNA)
where:
Base-Base interactions energy: -389.232
where: short stacking energy: -149.556
Base-Backbone interact. energy: -0.064
local terms energy: -157.035531
where:
bonds (distance) C4'-P energy: -25.184
bonds (distance) P-C4' energy: -26.212
flat angles C4'-P-C4' energy: -34.168
flat angles P-C4'-P energy: -21.506
tors. eta vs tors. theta energy: -49.966
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: 4
=====================================
Write number: 365
Temperature: 1.050000
Total energy: -544.635840 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.635840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.043342 (E_RNA)
where:
Base-Base interactions energy: -389.954
where: short stacking energy: -157.701
Base-Backbone interact. energy: -0.004
local terms energy: -155.239642
where:
bonds (distance) C4'-P energy: -22.636
bonds (distance) P-C4' energy: -33.795
flat angles C4'-P-C4' energy: -28.907
flat angles P-C4'-P energy: -20.432
tors. eta vs tors. theta energy: -49.470
Dist. restrs. and SS energy: 0.408 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.154 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 365
Temperature: 1.100000
Total energy: -529.839247 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.839247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.885264 (E_RNA)
where:
Base-Base interactions energy: -372.478
where: short stacking energy: -141.719
Base-Backbone interact. energy: -0.029
local terms energy: -157.854395
where:
bonds (distance) C4'-P energy: -27.566
bonds (distance) P-C4' energy: -32.497
flat angles C4'-P-C4' energy: -31.039
flat angles P-C4'-P energy: -21.885
tors. eta vs tors. theta energy: -44.867
Dist. restrs. and SS energy: 0.046 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.476 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 365
Temperature: 1.150000
Total energy: -522.421456 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.421456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.586953 (E_RNA)
where:
Base-Base interactions energy: -374.049
where: short stacking energy: -144.502
Base-Backbone interact. energy: -0.591
local terms energy: -147.946570
where:
bonds (distance) C4'-P energy: -26.475
bonds (distance) P-C4' energy: -26.216
flat angles C4'-P-C4' energy: -27.581
flat angles P-C4'-P energy: -21.110
tors. eta vs tors. theta energy: -46.564
Dist. restrs. and SS energy: 0.165 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 365
Temperature: 1.200000
Total energy: -515.459107 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.459107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.593933 (E_RNA)
where:
Base-Base interactions energy: -371.358
where: short stacking energy: -147.415
Base-Backbone interact. energy: -0.012
local terms energy: -144.223939
where:
bonds (distance) C4'-P energy: -29.050
bonds (distance) P-C4' energy: -25.799
flat angles C4'-P-C4' energy: -29.118
flat angles P-C4'-P energy: -18.259
tors. eta vs tors. theta energy: -41.998
Dist. restrs. and SS energy: 0.135 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 365
Temperature: 1.250000
Total energy: -497.478173 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -497.478173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -498.595066 (E_RNA)
where:
Base-Base interactions energy: -355.457
where: short stacking energy: -131.591
Base-Backbone interact. energy: -0.214
local terms energy: -142.924519
where:
bonds (distance) C4'-P energy: -22.598
bonds (distance) P-C4' energy: -27.253
flat angles C4'-P-C4' energy: -30.914
flat angles P-C4'-P energy: -21.980
tors. eta vs tors. theta energy: -40.180
Dist. restrs. and SS energy: 1.117 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 365
Temperature: 1.300000
Total energy: -498.455117 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -498.455117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -498.720087 (E_RNA)
where:
Base-Base interactions energy: -365.269
where: short stacking energy: -134.643
Base-Backbone interact. energy: 0.173
local terms energy: -133.624777
where:
bonds (distance) C4'-P energy: -21.458
bonds (distance) P-C4' energy: -20.055
flat angles C4'-P-C4' energy: -27.350
flat angles P-C4'-P energy: -20.163
tors. eta vs tors. theta energy: -44.598
Dist. restrs. and SS energy: 0.265 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 365
Temperature: 1.350000
Total energy: -427.764839 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -427.764839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -431.712750 (E_RNA)
where:
Base-Base interactions energy: -322.649
where: short stacking energy: -123.317
Base-Backbone interact. energy: 2.102
local terms energy: -111.165985
where:
bonds (distance) C4'-P energy: -10.294
bonds (distance) P-C4' energy: -19.336
flat angles C4'-P-C4' energy: -29.356
flat angles P-C4'-P energy: -21.728
tors. eta vs tors. theta energy: -30.453
Dist. restrs. and SS energy: 3.948 (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: 7
=====================================
Write number: 366
Temperature: 0.900000
Total energy: -552.062724 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.062724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.668701 (E_RNA)
where:
Base-Base interactions energy: -399.337
where: short stacking energy: -159.905
Base-Backbone interact. energy: -0.001
local terms energy: -153.625594
where:
bonds (distance) C4'-P energy: -27.746
bonds (distance) P-C4' energy: -26.514
flat angles C4'-P-C4' energy: -30.029
flat angles P-C4'-P energy: -20.150
tors. eta vs tors. theta energy: -49.187
Dist. restrs. and SS energy: 0.606 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.294 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 366
Temperature: 0.950000
Total energy: -551.111970 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.111970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.625459 (E_RNA)
where:
Base-Base interactions energy: -388.776
where: short stacking energy: -155.751
Base-Backbone interact. energy: -0.002
local terms energy: -165.044012
where:
bonds (distance) C4'-P energy: -30.834
bonds (distance) P-C4' energy: -31.520
flat angles C4'-P-C4' energy: -31.838
flat angles P-C4'-P energy: -22.666
tors. eta vs tors. theta energy: -48.185
Dist. restrs. and SS energy: 0.513 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.197 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 366
Temperature: 1.000000
Total energy: -550.277405 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.277405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.615677 (E_RNA)
where:
Base-Base interactions energy: -392.135
where: short stacking energy: -158.153
Base-Backbone interact. energy: -0.002
local terms energy: -159.930259
where:
bonds (distance) C4'-P energy: -27.932
bonds (distance) P-C4' energy: -29.212
flat angles C4'-P-C4' energy: -30.904
flat angles P-C4'-P energy: -23.804
tors. eta vs tors. theta energy: -48.078
Dist. restrs. and SS energy: 0.338 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.451 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 366
Temperature: 1.050000
Total energy: -545.277284 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.277284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.651805 (E_RNA)
where:
Base-Base interactions energy: -387.731
where: short stacking energy: -157.389
Base-Backbone interact. energy: -0.002
local terms energy: -157.918759
where:
bonds (distance) C4'-P energy: -22.487
bonds (distance) P-C4' energy: -33.322
flat angles C4'-P-C4' energy: -33.785
flat angles P-C4'-P energy: -21.507
tors. eta vs tors. theta energy: -46.817
Dist. restrs. and SS energy: 0.375 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 366
Temperature: 1.100000
Total energy: -523.818244 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.818244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.174125 (E_RNA)
where:
Base-Base interactions energy: -383.365
where: short stacking energy: -154.043
Base-Backbone interact. energy: -0.788
local terms energy: -140.021573
where:
bonds (distance) C4'-P energy: -21.297
bonds (distance) P-C4' energy: -27.337
flat angles C4'-P-C4' energy: -25.788
flat angles P-C4'-P energy: -20.803
tors. eta vs tors. theta energy: -44.795
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: 9
=====================================
Write number: 366
Temperature: 1.150000
Total energy: -521.918459 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.918459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.311871 (E_RNA)
where:
Base-Base interactions energy: -369.837
where: short stacking energy: -135.553
Base-Backbone interact. energy: -1.096
local terms energy: -151.378173
where:
bonds (distance) C4'-P energy: -28.921
bonds (distance) P-C4' energy: -28.760
flat angles C4'-P-C4' energy: -30.016
flat angles P-C4'-P energy: -21.453
tors. eta vs tors. theta energy: -42.229
Dist. restrs. and SS energy: 0.393 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 366
Temperature: 1.200000
Total energy: -518.894744 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.894744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.203330 (E_RNA)
where:
Base-Base interactions energy: -373.008
where: short stacking energy: -144.440
Base-Backbone interact. energy: -0.251
local terms energy: -146.098082
where:
bonds (distance) C4'-P energy: -31.492
bonds (distance) P-C4' energy: -15.129
flat angles C4'-P-C4' energy: -30.740
flat angles P-C4'-P energy: -22.711
tors. eta vs tors. theta energy: -46.025
Dist. restrs. and SS energy: 0.309 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.154 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 366
Temperature: 1.250000
Total energy: -510.417934 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.417934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.706569 (E_RNA)
where:
Base-Base interactions energy: -371.910
where: short stacking energy: -139.323
Base-Backbone interact. energy: -0.007
local terms energy: -138.789944
where:
bonds (distance) C4'-P energy: -22.476
bonds (distance) P-C4' energy: -19.575
flat angles C4'-P-C4' energy: -29.811
flat angles P-C4'-P energy: -22.220
tors. eta vs tors. theta energy: -44.707
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: 3
=====================================
Write number: 366
Temperature: 1.300000
Total energy: -442.198101 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -442.198101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -445.007775 (E_RNA)
where:
Base-Base interactions energy: -314.540
where: short stacking energy: -116.961
Base-Backbone interact. energy: 0.573
local terms energy: -131.040810
where:
bonds (distance) C4'-P energy: -29.124
bonds (distance) P-C4' energy: -26.978
flat angles C4'-P-C4' energy: -23.202
flat angles P-C4'-P energy: -17.112
tors. eta vs tors. theta energy: -34.624
Dist. restrs. and SS energy: 2.810 (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: 10
=====================================
Write number: 366
Temperature: 1.350000
Total energy: -503.603049 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.603049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.132386 (E_RNA)
where:
Base-Base interactions energy: -365.754
where: short stacking energy: -135.227
Base-Backbone interact. energy: 0.133
local terms energy: -138.511897
where:
bonds (distance) C4'-P energy: -15.575
bonds (distance) P-C4' energy: -27.822
flat angles C4'-P-C4' energy: -30.485
flat angles P-C4'-P energy: -16.765
tors. eta vs tors. theta energy: -47.866
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: 7
=====================================
Write number: 367
Temperature: 0.900000
Total energy: -557.796737 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.796737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.813828 (E_RNA)
where:
Base-Base interactions energy: -397.327
where: short stacking energy: -159.003
Base-Backbone interact. energy: -0.042
local terms energy: -160.459312
where:
bonds (distance) C4'-P energy: -28.770
bonds (distance) P-C4' energy: -29.142
flat angles C4'-P-C4' energy: -31.859
flat angles P-C4'-P energy: -25.112
tors. eta vs tors. theta energy: -45.577
Dist. restrs. and SS energy: 0.017 (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: 2
=====================================
Write number: 367
Temperature: 0.950000
Total energy: -551.027473 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.027473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.130146 (E_RNA)
where:
Base-Base interactions energy: -390.475
where: short stacking energy: -154.005
Base-Backbone interact. energy: -0.014
local terms energy: -160.692841
where:
bonds (distance) C4'-P energy: -26.864
bonds (distance) P-C4' energy: -29.412
flat angles C4'-P-C4' energy: -27.861
flat angles P-C4'-P energy: -28.394
tors. eta vs tors. theta energy: -48.161
Dist. restrs. and SS energy: 0.103 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.052 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 367
Temperature: 1.000000
Total energy: -539.362689 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.362689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.563025 (E_RNA)
where:
Base-Base interactions energy: -383.238
where: short stacking energy: -148.710
Base-Backbone interact. energy: -0.006
local terms energy: -159.434109
where:
bonds (distance) C4'-P energy: -27.356
bonds (distance) P-C4' energy: -29.318
flat angles C4'-P-C4' energy: -34.140
flat angles P-C4'-P energy: -25.400
tors. eta vs tors. theta energy: -43.219
Dist. restrs. and SS energy: 0.200 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.114 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 367
Temperature: 1.050000
Total energy: -531.923831 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.923831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.407208 (E_RNA)
where:
Base-Base interactions energy: -379.156
where: short stacking energy: -145.740
Base-Backbone interact. energy: -0.281
local terms energy: -152.970472
where:
bonds (distance) C4'-P energy: -26.100
bonds (distance) P-C4' energy: -27.517
flat angles C4'-P-C4' energy: -28.547
flat angles P-C4'-P energy: -24.386
tors. eta vs tors. theta energy: -46.420
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: 5
=====================================
Write number: 367
Temperature: 1.100000
Total energy: -527.141786 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.141786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.709816 (E_RNA)
where:
Base-Base interactions energy: -372.565
where: short stacking energy: -147.731
Base-Backbone interact. energy: -0.001
local terms energy: -155.143629
where:
bonds (distance) C4'-P energy: -28.758
bonds (distance) P-C4' energy: -31.728
flat angles C4'-P-C4' energy: -29.886
flat angles P-C4'-P energy: -15.743
tors. eta vs tors. theta energy: -49.029
Dist. restrs. and SS energy: 0.568 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 367
Temperature: 1.150000
Total energy: -519.510141 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.510141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.842499 (E_RNA)
where:
Base-Base interactions energy: -379.981
where: short stacking energy: -147.165
Base-Backbone interact. energy: -0.104
local terms energy: -139.757803
where:
bonds (distance) C4'-P energy: -23.432
bonds (distance) P-C4' energy: -14.589
flat angles C4'-P-C4' energy: -30.389
flat angles P-C4'-P energy: -24.592
tors. eta vs tors. theta energy: -46.755
Dist. restrs. and SS energy: 0.332 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 367
Temperature: 1.200000
Total energy: -505.074478 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.074478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.253832 (E_RNA)
where:
Base-Base interactions energy: -374.004
where: short stacking energy: -142.915
Base-Backbone interact. energy: -0.005
local terms energy: -131.245254
where:
bonds (distance) C4'-P energy: -20.867
bonds (distance) P-C4' energy: -24.547
flat angles C4'-P-C4' energy: -19.104
flat angles P-C4'-P energy: -21.517
tors. eta vs tors. theta energy: -45.210
Dist. restrs. and SS energy: 0.179 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 367
Temperature: 1.250000
Total energy: -488.961960 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -488.961960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -489.372139 (E_RNA)
where:
Base-Base interactions energy: -366.750
where: short stacking energy: -140.705
Base-Backbone interact. energy: -0.002
local terms energy: -123.858017
where:
bonds (distance) C4'-P energy: -21.520
bonds (distance) P-C4' energy: -17.371
flat angles C4'-P-C4' energy: -19.836
flat angles P-C4'-P energy: -19.518
tors. eta vs tors. theta energy: -45.615
Dist. restrs. and SS energy: 0.410 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.238 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 367
Temperature: 1.300000
Total energy: -456.485123 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -456.485123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -457.360690 (E_RNA)
where:
Base-Base interactions energy: -322.366
where: short stacking energy: -119.091
Base-Backbone interact. energy: -0.437
local terms energy: -134.557787
where:
bonds (distance) C4'-P energy: -28.621
bonds (distance) P-C4' energy: -25.150
flat angles C4'-P-C4' energy: -30.664
flat angles P-C4'-P energy: -20.869
tors. eta vs tors. theta energy: -29.254
Dist. restrs. and SS energy: 0.876 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 367
Temperature: 1.350000
Total energy: -493.596954 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -493.596954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -493.869196 (E_RNA)
where:
Base-Base interactions energy: -353.565
where: short stacking energy: -138.320
Base-Backbone interact. energy: -0.002
local terms energy: -140.302118
where:
bonds (distance) C4'-P energy: -23.752
bonds (distance) P-C4' energy: -26.062
flat angles C4'-P-C4' energy: -27.529
flat angles P-C4'-P energy: -19.095
tors. eta vs tors. theta energy: -43.865
Dist. restrs. and SS energy: 0.272 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 368
Temperature: 0.900000
Total energy: -552.372727 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.372727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.249264 (E_RNA)
where:
Base-Base interactions energy: -392.443
where: short stacking energy: -160.614
Base-Backbone interact. energy: -0.919
local terms energy: -159.886781
where:
bonds (distance) C4'-P energy: -26.108
bonds (distance) P-C4' energy: -31.231
flat angles C4'-P-C4' energy: -30.441
flat angles P-C4'-P energy: -24.645
tors. eta vs tors. theta energy: -47.462
Dist. restrs. and SS energy: 0.877 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 368
Temperature: 0.950000
Total energy: -554.884389 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.884389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.553884 (E_RNA)
where:
Base-Base interactions energy: -396.506
where: short stacking energy: -154.396
Base-Backbone interact. energy: -0.412
local terms energy: -158.636085
where:
bonds (distance) C4'-P energy: -25.477
bonds (distance) P-C4' energy: -33.744
flat angles C4'-P-C4' energy: -29.719
flat angles P-C4'-P energy: -19.366
tors. eta vs tors. theta energy: -50.330
Dist. restrs. and SS energy: 0.669 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 368
Temperature: 1.000000
Total energy: -546.517432 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.517432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.903798 (E_RNA)
where:
Base-Base interactions energy: -390.255
where: short stacking energy: -153.750
Base-Backbone interact. energy: -0.102
local terms energy: -157.465212
where:
bonds (distance) C4'-P energy: -25.307
bonds (distance) P-C4' energy: -32.956
flat angles C4'-P-C4' energy: -29.337
flat angles P-C4'-P energy: -22.813
tors. eta vs tors. theta energy: -47.052
Dist. restrs. and SS energy: 0.386 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.918 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 368
Temperature: 1.050000
Total energy: -527.525414 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.525414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.769503 (E_RNA)
where:
Base-Base interactions energy: -381.921
where: short stacking energy: -144.681
Base-Backbone interact. energy: -0.628
local terms energy: -145.220630
where:
bonds (distance) C4'-P energy: -26.995
bonds (distance) P-C4' energy: -21.718
flat angles C4'-P-C4' energy: -30.264
flat angles P-C4'-P energy: -21.404
tors. eta vs tors. theta energy: -44.840
Dist. restrs. and SS energy: 0.244 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 368
Temperature: 1.100000
Total energy: -527.087631 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.087631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.311969 (E_RNA)
where:
Base-Base interactions energy: -376.743
where: short stacking energy: -149.229
Base-Backbone interact. energy: -0.206
local terms energy: -150.362489
where:
bonds (distance) C4'-P energy: -26.824
bonds (distance) P-C4' energy: -24.335
flat angles C4'-P-C4' energy: -32.409
flat angles P-C4'-P energy: -20.775
tors. eta vs tors. theta energy: -46.019
Dist. restrs. and SS energy: 0.224 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 368
Temperature: 1.150000
Total energy: -504.768013 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.768013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.934212 (E_RNA)
where:
Base-Base interactions energy: -358.975
where: short stacking energy: -136.152
Base-Backbone interact. energy: -0.018
local terms energy: -145.941383
where:
bonds (distance) C4'-P energy: -25.675
bonds (distance) P-C4' energy: -27.851
flat angles C4'-P-C4' energy: -27.351
flat angles P-C4'-P energy: -21.875
tors. eta vs tors. theta energy: -43.189
Dist. restrs. and SS energy: 0.166 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 368
Temperature: 1.200000
Total energy: -525.208356 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.208356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.822399 (E_RNA)
where:
Base-Base interactions energy: -370.337
where: short stacking energy: -142.238
Base-Backbone interact. energy: -0.001
local terms energy: -155.552151
where:
bonds (distance) C4'-P energy: -27.710
bonds (distance) P-C4' energy: -24.809
flat angles C4'-P-C4' energy: -32.432
flat angles P-C4'-P energy: -25.836
tors. eta vs tors. theta energy: -44.765
Dist. restrs. and SS energy: 0.614 (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: 9
=====================================
Write number: 368
Temperature: 1.250000
Total energy: -517.254425 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.254425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.524325 (E_RNA)
where:
Base-Base interactions energy: -368.880
where: short stacking energy: -149.297
Base-Backbone interact. energy: -0.240
local terms energy: -148.403846
where:
bonds (distance) C4'-P energy: -19.988
bonds (distance) P-C4' energy: -26.894
flat angles C4'-P-C4' energy: -32.886
flat angles P-C4'-P energy: -23.431
tors. eta vs tors. theta energy: -45.204
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: 10
=====================================
Write number: 368
Temperature: 1.300000
Total energy: -498.322459 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -498.322459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.185384 (E_RNA)
where:
Base-Base interactions energy: -353.522
where: short stacking energy: -137.769
Base-Backbone interact. energy: -0.017
local terms energy: -145.646232
where:
bonds (distance) C4'-P energy: -30.077
bonds (distance) P-C4' energy: -31.929
flat angles C4'-P-C4' energy: -25.590
flat angles P-C4'-P energy: -13.939
tors. eta vs tors. theta energy: -44.112
Dist. restrs. and SS energy: 0.863 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 368
Temperature: 1.350000
Total energy: -456.800696 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -456.800696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -457.373296 (E_RNA)
where:
Base-Base interactions energy: -345.494
where: short stacking energy: -120.618
Base-Backbone interact. energy: 0.555
local terms energy: -112.434746
where:
bonds (distance) C4'-P energy: -22.316
bonds (distance) P-C4' energy: -20.861
flat angles C4'-P-C4' energy: -25.120
flat angles P-C4'-P energy: -13.344
tors. eta vs tors. theta energy: -30.793
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: 1, replica: 2
=====================================
Write number: 369
Temperature: 0.900000
Total energy: -549.860461 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.860461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.067650 (E_RNA)
where:
Base-Base interactions energy: -391.282
where: short stacking energy: -153.448
Base-Backbone interact. energy: -0.027
local terms energy: -158.759374
where:
bonds (distance) C4'-P energy: -29.063
bonds (distance) P-C4' energy: -28.411
flat angles C4'-P-C4' energy: -30.895
flat angles P-C4'-P energy: -22.007
tors. eta vs tors. theta energy: -48.384
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: 7
=====================================
Write number: 369
Temperature: 0.950000
Total energy: -550.533027 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.533027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.615002 (E_RNA)
where:
Base-Base interactions energy: -393.471
where: short stacking energy: -155.905
Base-Backbone interact. energy: -0.001
local terms energy: -157.142825
where:
bonds (distance) C4'-P energy: -23.819
bonds (distance) P-C4' energy: -28.589
flat angles C4'-P-C4' energy: -30.273
flat angles P-C4'-P energy: -26.791
tors. eta vs tors. theta energy: -47.671
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: 3, replica: 6
=====================================
Write number: 369
Temperature: 1.000000
Total energy: -555.669159 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.669159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.032144 (E_RNA)
where:
Base-Base interactions energy: -398.595
where: short stacking energy: -157.632
Base-Backbone interact. energy: -0.019
local terms energy: -157.418370
where:
bonds (distance) C4'-P energy: -29.075
bonds (distance) P-C4' energy: -28.718
flat angles C4'-P-C4' energy: -32.358
flat angles P-C4'-P energy: -19.575
tors. eta vs tors. theta energy: -47.691
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: 369
Temperature: 1.050000
Total energy: -531.157388 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.157388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.455214 (E_RNA)
where:
Base-Base interactions energy: -377.786
where: short stacking energy: -146.397
Base-Backbone interact. energy: -0.001
local terms energy: -153.667869
where:
bonds (distance) C4'-P energy: -19.975
bonds (distance) P-C4' energy: -28.949
flat angles C4'-P-C4' energy: -32.361
flat angles P-C4'-P energy: -23.579
tors. eta vs tors. theta energy: -48.804
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: 4
=====================================
Write number: 369
Temperature: 1.100000
Total energy: -528.362421 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.362421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.480644 (E_RNA)
where:
Base-Base interactions energy: -382.410
where: short stacking energy: -145.289
Base-Backbone interact. energy: -0.446
local terms energy: -147.300006
where:
bonds (distance) C4'-P energy: -24.351
bonds (distance) P-C4' energy: -23.670
flat angles C4'-P-C4' energy: -31.776
flat angles P-C4'-P energy: -23.807
tors. eta vs tors. theta energy: -43.696
Dist. restrs. and SS energy: 0.118 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.675 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 369
Temperature: 1.150000
Total energy: -535.590828 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.590828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.120494 (E_RNA)
where:
Base-Base interactions energy: -380.674
where: short stacking energy: -148.869
Base-Backbone interact. energy: -0.001
local terms energy: -155.445194
where:
bonds (distance) C4'-P energy: -29.201
bonds (distance) P-C4' energy: -24.395
flat angles C4'-P-C4' energy: -32.116
flat angles P-C4'-P energy: -21.282
tors. eta vs tors. theta energy: -48.451
Dist. restrs. and SS energy: 0.530 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 369
Temperature: 1.200000
Total energy: -518.957976 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.957976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.396350 (E_RNA)
where:
Base-Base interactions energy: -373.032
where: short stacking energy: -148.433
Base-Backbone interact. energy: -0.000
local terms energy: -146.363876
where:
bonds (distance) C4'-P energy: -21.784
bonds (distance) P-C4' energy: -27.533
flat angles C4'-P-C4' energy: -33.014
flat angles P-C4'-P energy: -20.997
tors. eta vs tors. theta energy: -43.035
Dist. restrs. and SS energy: 0.438 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 369
Temperature: 1.250000
Total energy: -516.361248 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.361248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.610508 (E_RNA)
where:
Base-Base interactions energy: -364.905
where: short stacking energy: -141.526
Base-Backbone interact. energy: -0.273
local terms energy: -151.432496
where:
bonds (distance) C4'-P energy: -24.193
bonds (distance) P-C4' energy: -24.562
flat angles C4'-P-C4' energy: -33.984
flat angles P-C4'-P energy: -21.994
tors. eta vs tors. theta energy: -46.701
Dist. restrs. and SS energy: 0.249 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 369
Temperature: 1.300000
Total energy: -501.450807 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.450807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.771339 (E_RNA)
where:
Base-Base interactions energy: -363.283
where: short stacking energy: -139.936
Base-Backbone interact. energy: -0.003
local terms energy: -138.485693
where:
bonds (distance) C4'-P energy: -21.495
bonds (distance) P-C4' energy: -25.745
flat angles C4'-P-C4' energy: -28.142
flat angles P-C4'-P energy: -18.465
tors. eta vs tors. theta energy: -44.638
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: 10, replica: 3
=====================================
Write number: 369
Temperature: 1.350000
Total energy: -461.295337 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -461.295337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -463.376437 (E_RNA)
where:
Base-Base interactions energy: -325.814
where: short stacking energy: -128.098
Base-Backbone interact. energy: -0.812
local terms energy: -137.143008
where:
bonds (distance) C4'-P energy: -25.861
bonds (distance) P-C4' energy: -22.669
flat angles C4'-P-C4' energy: -27.368
flat angles P-C4'-P energy: -17.409
tors. eta vs tors. theta energy: -43.836
Dist. restrs. and SS energy: 2.081 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.393 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 370
Temperature: 0.900000
Total energy: -560.187228 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.187228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.273504 (E_RNA)
where:
Base-Base interactions energy: -398.552
where: short stacking energy: -161.249
Base-Backbone interact. energy: -0.005
local terms energy: -161.757654
where:
bonds (distance) C4'-P energy: -27.441
bonds (distance) P-C4' energy: -29.183
flat angles C4'-P-C4' energy: -32.848
flat angles P-C4'-P energy: -23.406
tors. eta vs tors. theta energy: -48.879
Dist. restrs. and SS energy: 0.086 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.041 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 370
Temperature: 0.950000
Total energy: -551.324621 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.324621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.568553 (E_RNA)
where:
Base-Base interactions energy: -392.839
where: short stacking energy: -155.071
Base-Backbone interact. energy: -0.063
local terms energy: -158.666979
where:
bonds (distance) C4'-P energy: -23.035
bonds (distance) P-C4' energy: -24.611
flat angles C4'-P-C4' energy: -35.565
flat angles P-C4'-P energy: -25.988
tors. eta vs tors. theta energy: -49.467
Dist. restrs. and SS energy: 0.244 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 370
Temperature: 1.000000
Total energy: -547.203225 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.203225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.336731 (E_RNA)
where:
Base-Base interactions energy: -389.611
where: short stacking energy: -154.393
Base-Backbone interact. energy: -0.168
local terms energy: -157.557566
where:
bonds (distance) C4'-P energy: -29.885
bonds (distance) P-C4' energy: -27.764
flat angles C4'-P-C4' energy: -32.091
flat angles P-C4'-P energy: -21.453
tors. eta vs tors. theta energy: -46.365
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: 1
=====================================
Write number: 370
Temperature: 1.050000
Total energy: -533.311236 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.311236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.511059 (E_RNA)
where:
Base-Base interactions energy: -380.333
where: short stacking energy: -151.984
Base-Backbone interact. energy: -0.083
local terms energy: -153.095852
where:
bonds (distance) C4'-P energy: -22.738
bonds (distance) P-C4' energy: -28.043
flat angles C4'-P-C4' energy: -30.781
flat angles P-C4'-P energy: -24.000
tors. eta vs tors. theta energy: -47.533
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: 370
Temperature: 1.100000
Total energy: -527.555907 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.555907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.765422 (E_RNA)
where:
Base-Base interactions energy: -384.171
where: short stacking energy: -148.952
Base-Backbone interact. energy: -0.003
local terms energy: -143.591062
where:
bonds (distance) C4'-P energy: -18.749
bonds (distance) P-C4' energy: -26.492
flat angles C4'-P-C4' energy: -29.788
flat angles P-C4'-P energy: -22.698
tors. eta vs tors. theta energy: -45.864
Dist. restrs. and SS energy: 0.210 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 370
Temperature: 1.150000
Total energy: -536.268874 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.268874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.970541 (E_RNA)
where:
Base-Base interactions energy: -385.739
where: short stacking energy: -158.186
Base-Backbone interact. energy: -0.001
local terms energy: -151.608695
where:
bonds (distance) C4'-P energy: -24.375
bonds (distance) P-C4' energy: -26.418
flat angles C4'-P-C4' energy: -30.228
flat angles P-C4'-P energy: -21.623
tors. eta vs tors. theta energy: -48.965
Dist. restrs. and SS energy: 0.702 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.378 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 370
Temperature: 1.200000
Total energy: -520.703922 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.703922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.853883 (E_RNA)
where:
Base-Base interactions energy: -377.219
where: short stacking energy: -135.341
Base-Backbone interact. energy: -0.002
local terms energy: -143.632471
where:
bonds (distance) C4'-P energy: -28.432
bonds (distance) P-C4' energy: -21.233
flat angles C4'-P-C4' energy: -33.101
flat angles P-C4'-P energy: -17.304
tors. eta vs tors. theta energy: -43.563
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: 5
=====================================
Write number: 370
Temperature: 1.250000
Total energy: -496.879309 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -496.879309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -497.119731 (E_RNA)
where:
Base-Base interactions energy: -352.261
where: short stacking energy: -133.222
Base-Backbone interact. energy: -0.121
local terms energy: -144.737670
where:
bonds (distance) C4'-P energy: -25.799
bonds (distance) P-C4' energy: -29.971
flat angles C4'-P-C4' energy: -27.449
flat angles P-C4'-P energy: -17.177
tors. eta vs tors. theta energy: -44.342
Dist. restrs. and SS energy: 0.240 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 370
Temperature: 1.300000
Total energy: -430.342317 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -430.342317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -433.561612 (E_RNA)
where:
Base-Base interactions energy: -308.854
where: short stacking energy: -118.167
Base-Backbone interact. energy: -1.021
local terms energy: -123.686746
where:
bonds (distance) C4'-P energy: -26.673
bonds (distance) P-C4' energy: -24.585
flat angles C4'-P-C4' energy: -21.656
flat angles P-C4'-P energy: -17.059
tors. eta vs tors. theta energy: -33.713
Dist. restrs. and SS energy: 3.219 (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: 9
=====================================
Write number: 370
Temperature: 1.350000
Total energy: -497.443122 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -497.443122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -498.228046 (E_RNA)
where:
Base-Base interactions energy: -373.218
where: short stacking energy: -144.497
Base-Backbone interact. energy: -0.012
local terms energy: -124.998420
where:
bonds (distance) C4'-P energy: -18.947
bonds (distance) P-C4' energy: -21.219
flat angles C4'-P-C4' energy: -24.569
flat angles P-C4'-P energy: -17.959
tors. eta vs tors. theta energy: -42.304
Dist. restrs. and SS energy: 0.785 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 371
Temperature: 0.900000
Total energy: -555.850687 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.850687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.207394 (E_RNA)
where:
Base-Base interactions energy: -386.859
where: short stacking energy: -150.773
Base-Backbone interact. energy: -0.000
local terms energy: -170.411765
where:
bonds (distance) C4'-P energy: -31.270
bonds (distance) P-C4' energy: -32.090
flat angles C4'-P-C4' energy: -36.804
flat angles P-C4'-P energy: -23.343
tors. eta vs tors. theta energy: -46.905
Dist. restrs. and SS energy: 0.357 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.064 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 371
Temperature: 0.950000
Total energy: -562.972502 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.972502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.050248 (E_RNA)
where:
Base-Base interactions energy: -397.550
where: short stacking energy: -163.061
Base-Backbone interact. energy: -0.580
local terms energy: -165.762964
where:
bonds (distance) C4'-P energy: -28.303
bonds (distance) P-C4' energy: -30.985
flat angles C4'-P-C4' energy: -36.114
flat angles P-C4'-P energy: -21.153
tors. eta vs tors. theta energy: -49.207
Dist. restrs. and SS energy: 0.078 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.842 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 371
Temperature: 1.000000
Total energy: -540.870279 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.870279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.178020 (E_RNA)
where:
Base-Base interactions energy: -385.105
where: short stacking energy: -153.203
Base-Backbone interact. energy: -0.011
local terms energy: -156.062026
where:
bonds (distance) C4'-P energy: -24.339
bonds (distance) P-C4' energy: -31.192
flat angles C4'-P-C4' energy: -29.706
flat angles P-C4'-P energy: -24.322
tors. eta vs tors. theta energy: -46.504
Dist. restrs. and SS energy: 0.308 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 371
Temperature: 1.050000
Total energy: -531.582533 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.582533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.775433 (E_RNA)
where:
Base-Base interactions energy: -377.638
where: short stacking energy: -147.348
Base-Backbone interact. energy: -0.196
local terms energy: -153.940588
where:
bonds (distance) C4'-P energy: -29.106
bonds (distance) P-C4' energy: -28.395
flat angles C4'-P-C4' energy: -29.665
flat angles P-C4'-P energy: -20.180
tors. eta vs tors. theta energy: -46.594
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: 5, replica: 1
=====================================
Write number: 371
Temperature: 1.100000
Total energy: -529.179188 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.179188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.287837 (E_RNA)
where:
Base-Base interactions energy: -373.780
where: short stacking energy: -142.370
Base-Backbone interact. energy: -0.110
local terms energy: -155.397708
where:
bonds (distance) C4'-P energy: -25.762
bonds (distance) P-C4' energy: -31.293
flat angles C4'-P-C4' energy: -29.979
flat angles P-C4'-P energy: -21.089
tors. eta vs tors. theta energy: -47.275
Dist. restrs. and SS energy: 0.109 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 371
Temperature: 1.150000
Total energy: -523.879609 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.879609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.059898 (E_RNA)
where:
Base-Base interactions energy: -371.466
where: short stacking energy: -147.214
Base-Backbone interact. energy: -0.007
local terms energy: -152.587424
where:
bonds (distance) C4'-P energy: -27.776
bonds (distance) P-C4' energy: -28.487
flat angles C4'-P-C4' energy: -28.849
flat angles P-C4'-P energy: -21.991
tors. eta vs tors. theta energy: -45.484
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: 7, replica: 10
=====================================
Write number: 371
Temperature: 1.200000
Total energy: -516.631231 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.631231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.325918 (E_RNA)
where:
Base-Base interactions energy: -374.292
where: short stacking energy: -146.191
Base-Backbone interact. energy: -0.003
local terms energy: -143.092368
where:
bonds (distance) C4'-P energy: -19.519
bonds (distance) P-C4' energy: -26.653
flat angles C4'-P-C4' energy: -30.335
flat angles P-C4'-P energy: -19.001
tors. eta vs tors. theta energy: -47.584
Dist. restrs. and SS energy: 0.695 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.062 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 371
Temperature: 1.250000
Total energy: -510.768665 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.768665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.951623 (E_RNA)
where:
Base-Base interactions energy: -377.526
where: short stacking energy: -144.769
Base-Backbone interact. energy: -0.006
local terms energy: -133.419817
where:
bonds (distance) C4'-P energy: -16.357
bonds (distance) P-C4' energy: -26.554
flat angles C4'-P-C4' energy: -24.920
flat angles P-C4'-P energy: -17.546
tors. eta vs tors. theta energy: -48.042
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: 9, replica: 3
=====================================
Write number: 371
Temperature: 1.300000
Total energy: -438.602438 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -438.602438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -440.656855 (E_RNA)
where:
Base-Base interactions energy: -317.796
where: short stacking energy: -123.608
Base-Backbone interact. energy: -0.315
local terms energy: -122.545610
where:
bonds (distance) C4'-P energy: -25.734
bonds (distance) P-C4' energy: -22.604
flat angles C4'-P-C4' energy: -31.259
flat angles P-C4'-P energy: -11.135
tors. eta vs tors. theta energy: -31.814
Dist. restrs. and SS energy: 2.054 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 371
Temperature: 1.350000
Total energy: -498.117080 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -498.117080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -498.689326 (E_RNA)
where:
Base-Base interactions energy: -347.199
where: short stacking energy: -132.714
Base-Backbone interact. energy: -0.006
local terms energy: -151.484449
where:
bonds (distance) C4'-P energy: -28.649
bonds (distance) P-C4' energy: -23.854
flat angles C4'-P-C4' energy: -31.023
flat angles P-C4'-P energy: -23.083
tors. eta vs tors. theta energy: -44.875
Dist. restrs. and SS energy: 0.572 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 372
Temperature: 0.900000
Total energy: -566.391265 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -566.391265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -566.761935 (E_RNA)
where:
Base-Base interactions energy: -400.141
where: short stacking energy: -164.517
Base-Backbone interact. energy: -0.002
local terms energy: -167.733696
where:
bonds (distance) C4'-P energy: -32.707
bonds (distance) P-C4' energy: -25.234
flat angles C4'-P-C4' energy: -33.706
flat angles P-C4'-P energy: -25.578
tors. eta vs tors. theta energy: -50.509
Dist. restrs. and SS energy: 0.371 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.115 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 372
Temperature: 0.950000
Total energy: -559.334055 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.334055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.374981 (E_RNA)
where:
Base-Base interactions energy: -397.644
where: short stacking energy: -151.581
Base-Backbone interact. energy: -0.000
local terms energy: -161.730426
where:
bonds (distance) C4'-P energy: -21.935
bonds (distance) P-C4' energy: -31.090
flat angles C4'-P-C4' energy: -34.720
flat angles P-C4'-P energy: -26.201
tors. eta vs tors. theta energy: -47.784
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: 3, replica: 4
=====================================
Write number: 372
Temperature: 1.000000
Total energy: -543.949342 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.949342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.173307 (E_RNA)
where:
Base-Base interactions energy: -398.014
where: short stacking energy: -153.405
Base-Backbone interact. energy: -0.017
local terms energy: -146.142509
where:
bonds (distance) C4'-P energy: -23.310
bonds (distance) P-C4' energy: -23.293
flat angles C4'-P-C4' energy: -30.841
flat angles P-C4'-P energy: -22.178
tors. eta vs tors. theta energy: -46.520
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: 2
=====================================
Write number: 372
Temperature: 1.050000
Total energy: -527.010272 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.010272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.388228 (E_RNA)
where:
Base-Base interactions energy: -382.585
where: short stacking energy: -145.050
Base-Backbone interact. energy: 0.305
local terms energy: -145.108194
where:
bonds (distance) C4'-P energy: -29.355
bonds (distance) P-C4' energy: -25.231
flat angles C4'-P-C4' energy: -30.054
flat angles P-C4'-P energy: -17.278
tors. eta vs tors. theta energy: -43.189
Dist. restrs. and SS energy: 0.378 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 372
Temperature: 1.100000
Total energy: -537.362087 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.362087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.616409 (E_RNA)
where:
Base-Base interactions energy: -384.009
where: short stacking energy: -148.440
Base-Backbone interact. energy: 0.929
local terms energy: -154.536696
where:
bonds (distance) C4'-P energy: -25.374
bonds (distance) P-C4' energy: -26.187
flat angles C4'-P-C4' energy: -28.831
flat angles P-C4'-P energy: -25.119
tors. eta vs tors. theta energy: -49.025
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: 1
=====================================
Write number: 372
Temperature: 1.150000
Total energy: -527.379063 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.379063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.468244 (E_RNA)
where:
Base-Base interactions energy: -375.929
where: short stacking energy: -145.945
Base-Backbone interact. energy: -0.025
local terms energy: -151.513902
where:
bonds (distance) C4'-P energy: -27.310
bonds (distance) P-C4' energy: -28.530
flat angles C4'-P-C4' energy: -29.209
flat angles P-C4'-P energy: -21.156
tors. eta vs tors. theta energy: -45.309
Dist. restrs. and SS energy: 0.089 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 372
Temperature: 1.200000
Total energy: -503.517359 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.517359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.911968 (E_RNA)
where:
Base-Base interactions energy: -359.719
where: short stacking energy: -138.484
Base-Backbone interact. energy: -0.220
local terms energy: -143.973030
where:
bonds (distance) C4'-P energy: -23.371
bonds (distance) P-C4' energy: -27.544
flat angles C4'-P-C4' energy: -31.416
flat angles P-C4'-P energy: -18.989
tors. eta vs tors. theta energy: -42.653
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: 10
=====================================
Write number: 372
Temperature: 1.250000
Total energy: -500.933794 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.933794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.221605 (E_RNA)
where:
Base-Base interactions energy: -362.647
where: short stacking energy: -139.397
Base-Backbone interact. energy: -0.035
local terms energy: -138.644589
where:
bonds (distance) C4'-P energy: -25.750
bonds (distance) P-C4' energy: -19.334
flat angles C4'-P-C4' energy: -28.664
flat angles P-C4'-P energy: -22.612
tors. eta vs tors. theta energy: -42.285
Dist. restrs. and SS energy: 0.288 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.105 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 372
Temperature: 1.300000
Total energy: -508.370157 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.370157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.529001 (E_RNA)
where:
Base-Base interactions energy: -373.557
where: short stacking energy: -143.166
Base-Backbone interact. energy: -0.339
local terms energy: -134.633124
where:
bonds (distance) C4'-P energy: -25.749
bonds (distance) P-C4' energy: -23.769
flat angles C4'-P-C4' energy: -26.000
flat angles P-C4'-P energy: -16.943
tors. eta vs tors. theta energy: -42.173
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: 10, replica: 3
=====================================
Write number: 372
Temperature: 1.350000
Total energy: -426.972578 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -426.972578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -429.722677 (E_RNA)
where:
Base-Base interactions energy: -307.444
where: short stacking energy: -107.834
Base-Backbone interact. energy: -1.277
local terms energy: -121.002567
where:
bonds (distance) C4'-P energy: -26.342
bonds (distance) P-C4' energy: -25.947
flat angles C4'-P-C4' energy: -26.470
flat angles P-C4'-P energy: -11.424
tors. eta vs tors. theta energy: -30.818
Dist. restrs. and SS energy: 2.750 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 373
Temperature: 0.900000
Total energy: -568.344156 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -568.344156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -569.052253 (E_RNA)
where:
Base-Base interactions energy: -400.320
where: short stacking energy: -161.153
Base-Backbone interact. energy: -0.002
local terms energy: -169.420867
where:
bonds (distance) C4'-P energy: -30.434
bonds (distance) P-C4' energy: -27.596
flat angles C4'-P-C4' energy: -35.762
flat angles P-C4'-P energy: -25.067
tors. eta vs tors. theta energy: -50.562
Dist. restrs. and SS energy: 0.708 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.691 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 373
Temperature: 0.950000
Total energy: -556.352086 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.352086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.768910 (E_RNA)
where:
Base-Base interactions energy: -394.034
where: short stacking energy: -156.985
Base-Backbone interact. energy: -0.019
local terms energy: -162.737955
where:
bonds (distance) C4'-P energy: -26.351
bonds (distance) P-C4' energy: -27.342
flat angles C4'-P-C4' energy: -33.648
flat angles P-C4'-P energy: -28.000
tors. eta vs tors. theta energy: -47.396
Dist. restrs. and SS energy: 0.417 (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: 4
=====================================
Write number: 373
Temperature: 1.000000
Total energy: -548.047687 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.047687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.408879 (E_RNA)
where:
Base-Base interactions energy: -390.736
where: short stacking energy: -155.700
Base-Backbone interact. energy: -0.001
local terms energy: -157.671563
where:
bonds (distance) C4'-P energy: -27.585
bonds (distance) P-C4' energy: -26.407
flat angles C4'-P-C4' energy: -30.827
flat angles P-C4'-P energy: -24.845
tors. eta vs tors. theta energy: -48.008
Dist. restrs. and SS energy: 0.361 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 373
Temperature: 1.050000
Total energy: -549.993445 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.993445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.245821 (E_RNA)
where:
Base-Base interactions energy: -386.522
where: short stacking energy: -150.348
Base-Backbone interact. energy: -0.158
local terms energy: -163.566566
where:
bonds (distance) C4'-P energy: -30.408
bonds (distance) P-C4' energy: -32.475
flat angles C4'-P-C4' energy: -30.017
flat angles P-C4'-P energy: -23.555
tors. eta vs tors. theta energy: -47.112
Dist. restrs. and SS energy: 0.252 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 373
Temperature: 1.100000
Total energy: -531.505742 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.505742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.829015 (E_RNA)
where:
Base-Base interactions energy: -383.609
where: short stacking energy: -150.226
Base-Backbone interact. energy: -0.269
local terms energy: -149.926402
where:
bonds (distance) C4'-P energy: -28.067
bonds (distance) P-C4' energy: -26.376
flat angles C4'-P-C4' energy: -31.139
flat angles P-C4'-P energy: -17.036
tors. eta vs tors. theta energy: -47.308
Dist. restrs. and SS energy: 0.323 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.976 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 373
Temperature: 1.150000
Total energy: -528.620471 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.620471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.922642 (E_RNA)
where:
Base-Base interactions energy: -378.453
where: short stacking energy: -146.196
Base-Backbone interact. energy: -0.008
local terms energy: -150.461528
where:
bonds (distance) C4'-P energy: -22.838
bonds (distance) P-C4' energy: -26.673
flat angles C4'-P-C4' energy: -32.788
flat angles P-C4'-P energy: -22.890
tors. eta vs tors. theta energy: -45.272
Dist. restrs. and SS energy: 0.302 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 373
Temperature: 1.200000
Total energy: -501.979166 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.979166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.753608 (E_RNA)
where:
Base-Base interactions energy: -352.185
where: short stacking energy: -133.382
Base-Backbone interact. energy: -0.072
local terms energy: -150.497339
where:
bonds (distance) C4'-P energy: -27.070
bonds (distance) P-C4' energy: -23.318
flat angles C4'-P-C4' energy: -31.370
flat angles P-C4'-P energy: -26.118
tors. eta vs tors. theta energy: -42.621
Dist. restrs. and SS energy: 0.774 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 373
Temperature: 1.250000
Total energy: -511.434706 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.434706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.611612 (E_RNA)
where:
Base-Base interactions energy: -375.855
where: short stacking energy: -148.003
Base-Backbone interact. energy: -0.008
local terms energy: -135.749076
where:
bonds (distance) C4'-P energy: -19.611
bonds (distance) P-C4' energy: -22.067
flat angles C4'-P-C4' energy: -27.176
flat angles P-C4'-P energy: -22.405
tors. eta vs tors. theta energy: -44.491
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: 9, replica: 10
=====================================
Write number: 373
Temperature: 1.300000
Total energy: -497.550075 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -497.550075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -497.827308 (E_RNA)
where:
Base-Base interactions energy: -366.613
where: short stacking energy: -141.176
Base-Backbone interact. energy: -0.318
local terms energy: -131.406503
where:
bonds (distance) C4'-P energy: -25.188
bonds (distance) P-C4' energy: -20.338
flat angles C4'-P-C4' energy: -22.810
flat angles P-C4'-P energy: -17.844
tors. eta vs tors. theta energy: -45.226
Dist. restrs. and SS energy: 0.277 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.510 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 373
Temperature: 1.350000
Total energy: -419.284712 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -419.284712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -422.470692 (E_RNA)
where:
Base-Base interactions energy: -320.425
where: short stacking energy: -118.877
Base-Backbone interact. energy: 1.179
local terms energy: -103.224917
where:
bonds (distance) C4'-P energy: -23.042
bonds (distance) P-C4' energy: -21.417
flat angles C4'-P-C4' energy: -19.196
flat angles P-C4'-P energy: -9.975
tors. eta vs tors. theta energy: -29.596
Dist. restrs. and SS energy: 3.186 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 374
Temperature: 0.900000
Total energy: -559.136682 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.136682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.216400 (E_RNA)
where:
Base-Base interactions energy: -394.481
where: short stacking energy: -154.025
Base-Backbone interact. energy: -0.009
local terms energy: -165.131628
where:
bonds (distance) C4'-P energy: -27.478
bonds (distance) P-C4' energy: -34.572
flat angles C4'-P-C4' energy: -31.803
flat angles P-C4'-P energy: -25.014
tors. eta vs tors. theta energy: -46.265
Dist. restrs. and SS energy: 0.080 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.405 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 374
Temperature: 0.950000
Total energy: -562.512037 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.512037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.712715 (E_RNA)
where:
Base-Base interactions energy: -393.204
where: short stacking energy: -153.986
Base-Backbone interact. energy: -0.000
local terms energy: -169.976412
where:
bonds (distance) C4'-P energy: -28.621
bonds (distance) P-C4' energy: -30.835
flat angles C4'-P-C4' energy: -33.575
flat angles P-C4'-P energy: -27.193
tors. eta vs tors. theta energy: -49.752
Dist. restrs. and SS energy: 0.201 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.468 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 374
Temperature: 1.000000
Total energy: -549.318677 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.318677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.587863 (E_RNA)
where:
Base-Base interactions energy: -394.008
where: short stacking energy: -157.415
Base-Backbone interact. energy: -0.239
local terms energy: -155.340094
where:
bonds (distance) C4'-P energy: -30.644
bonds (distance) P-C4' energy: -25.953
flat angles C4'-P-C4' energy: -30.245
flat angles P-C4'-P energy: -21.127
tors. eta vs tors. theta energy: -47.370
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: 4
=====================================
Write number: 374
Temperature: 1.050000
Total energy: -528.088889 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.088889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.657168 (E_RNA)
where:
Base-Base interactions energy: -378.435
where: short stacking energy: -146.970
Base-Backbone interact. energy: -0.225
local terms energy: -151.090385
where:
bonds (distance) C4'-P energy: -25.136
bonds (distance) P-C4' energy: -28.069
flat angles C4'-P-C4' energy: -30.828
flat angles P-C4'-P energy: -20.623
tors. eta vs tors. theta energy: -46.435
Dist. restrs. and SS energy: 0.568 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.094 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 374
Temperature: 1.100000
Total energy: -527.290969 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.290969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.621309 (E_RNA)
where:
Base-Base interactions energy: -380.077
where: short stacking energy: -152.349
Base-Backbone interact. energy: -0.004
local terms energy: -147.540311
where:
bonds (distance) C4'-P energy: -23.947
bonds (distance) P-C4' energy: -25.604
flat angles C4'-P-C4' energy: -30.440
flat angles P-C4'-P energy: -21.930
tors. eta vs tors. theta energy: -45.620
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: 2
=====================================
Write number: 374
Temperature: 1.150000
Total energy: -526.609204 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.609204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.422601 (E_RNA)
where:
Base-Base interactions energy: -380.897
where: short stacking energy: -152.838
Base-Backbone interact. energy: -0.338
local terms energy: -146.942567
where:
bonds (distance) C4'-P energy: -16.674
bonds (distance) P-C4' energy: -29.307
flat angles C4'-P-C4' energy: -30.974
flat angles P-C4'-P energy: -24.343
tors. eta vs tors. theta energy: -45.646
Dist. restrs. and SS energy: 0.813 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.754 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 374
Temperature: 1.200000
Total energy: -509.030168 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.030168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.157806 (E_RNA)
where:
Base-Base interactions energy: -375.777
where: short stacking energy: -152.559
Base-Backbone interact. energy: -0.376
local terms energy: -133.005155
where:
bonds (distance) C4'-P energy: -24.062
bonds (distance) P-C4' energy: -24.476
flat angles C4'-P-C4' energy: -26.561
flat angles P-C4'-P energy: -14.742
tors. eta vs tors. theta energy: -43.164
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: 5
=====================================
Write number: 374
Temperature: 1.250000
Total energy: -504.884283 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.884283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.926396 (E_RNA)
where:
Base-Base interactions energy: -372.258
where: short stacking energy: -140.681
Base-Backbone interact. energy: -0.029
local terms energy: -132.640106
where:
bonds (distance) C4'-P energy: -24.197
bonds (distance) P-C4' energy: -19.976
flat angles C4'-P-C4' energy: -27.499
flat angles P-C4'-P energy: -15.897
tors. eta vs tors. theta energy: -45.070
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: 374
Temperature: 1.300000
Total energy: -512.069783 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.069783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.411087 (E_RNA)
where:
Base-Base interactions energy: -375.832
where: short stacking energy: -148.685
Base-Backbone interact. energy: -0.005
local terms energy: -136.574269
where:
bonds (distance) C4'-P energy: -14.304
bonds (distance) P-C4' energy: -29.453
flat angles C4'-P-C4' energy: -27.025
flat angles P-C4'-P energy: -20.060
tors. eta vs tors. theta energy: -45.732
Dist. restrs. and SS energy: 0.341 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 374
Temperature: 1.350000
Total energy: -384.202348 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -384.202348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -386.439322 (E_RNA)
where:
Base-Base interactions energy: -274.907
where: short stacking energy: -101.039
Base-Backbone interact. energy: 1.147
local terms energy: -112.678650
where:
bonds (distance) C4'-P energy: -28.251
bonds (distance) P-C4' energy: -23.638
flat angles C4'-P-C4' energy: -15.393
flat angles P-C4'-P energy: -18.077
tors. eta vs tors. theta energy: -27.320
Dist. restrs. and SS energy: 2.237 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 375
Temperature: 0.900000
Total energy: -579.156668 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -579.156668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -579.367018 (E_RNA)
where:
Base-Base interactions energy: -404.293
where: short stacking energy: -164.617
Base-Backbone interact. energy: -0.043
local terms energy: -175.398329
where:
bonds (distance) C4'-P energy: -30.407
bonds (distance) P-C4' energy: -33.281
flat angles C4'-P-C4' energy: -32.848
flat angles P-C4'-P energy: -28.982
tors. eta vs tors. theta energy: -49.879
Dist. restrs. and SS energy: 0.210 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.367 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 375
Temperature: 0.950000
Total energy: -555.821295 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.821295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.993350 (E_RNA)
where:
Base-Base interactions energy: -401.564
where: short stacking energy: -158.277
Base-Backbone interact. energy: -0.021
local terms energy: -154.408462
where:
bonds (distance) C4'-P energy: -19.833
bonds (distance) P-C4' energy: -26.806
flat angles C4'-P-C4' energy: -31.530
flat angles P-C4'-P energy: -26.402
tors. eta vs tors. theta energy: -49.837
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: 6
=====================================
Write number: 375
Temperature: 1.000000
Total energy: -548.876067 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.876067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.105241 (E_RNA)
where:
Base-Base interactions energy: -386.412
where: short stacking energy: -155.823
Base-Backbone interact. energy: -0.003
local terms energy: -162.691104
where:
bonds (distance) C4'-P energy: -27.154
bonds (distance) P-C4' energy: -29.591
flat angles C4'-P-C4' energy: -35.051
flat angles P-C4'-P energy: -21.060
tors. eta vs tors. theta energy: -49.835
Dist. restrs. and SS energy: 0.229 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 375
Temperature: 1.050000
Total energy: -533.402301 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.402301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.676505 (E_RNA)
where:
Base-Base interactions energy: -378.350
where: short stacking energy: -148.586
Base-Backbone interact. energy: -0.023
local terms energy: -155.304046
where:
bonds (distance) C4'-P energy: -21.408
bonds (distance) P-C4' energy: -31.853
flat angles C4'-P-C4' energy: -32.432
flat angles P-C4'-P energy: -21.993
tors. eta vs tors. theta energy: -47.619
Dist. restrs. and SS energy: 0.274 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 375
Temperature: 1.100000
Total energy: -524.803791 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.803791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.949557 (E_RNA)
where:
Base-Base interactions energy: -380.589
where: short stacking energy: -145.496
Base-Backbone interact. energy: -0.125
local terms energy: -145.235602
where:
bonds (distance) C4'-P energy: -20.812
bonds (distance) P-C4' energy: -29.967
flat angles C4'-P-C4' energy: -29.095
flat angles P-C4'-P energy: -21.617
tors. eta vs tors. theta energy: -43.744
Dist. restrs. and SS energy: 1.146 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 375
Temperature: 1.150000
Total energy: -528.735834 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.735834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.229861 (E_RNA)
where:
Base-Base interactions energy: -378.592
where: short stacking energy: -147.123
Base-Backbone interact. energy: -0.003
local terms energy: -150.634907
where:
bonds (distance) C4'-P energy: -30.631
bonds (distance) P-C4' energy: -21.249
flat angles C4'-P-C4' energy: -30.011
flat angles P-C4'-P energy: -22.080
tors. eta vs tors. theta energy: -46.664
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: 9
=====================================
Write number: 375
Temperature: 1.200000
Total energy: -522.742196 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.742196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.011072 (E_RNA)
where:
Base-Base interactions energy: -372.743
where: short stacking energy: -148.498
Base-Backbone interact. energy: -0.001
local terms energy: -150.822853
where:
bonds (distance) C4'-P energy: -24.576
bonds (distance) P-C4' energy: -26.638
flat angles C4'-P-C4' energy: -31.861
flat angles P-C4'-P energy: -24.647
tors. eta vs tors. theta energy: -43.100
Dist. restrs. and SS energy: 0.269 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.557 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 375
Temperature: 1.250000
Total energy: -502.336461 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.336461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.878431 (E_RNA)
where:
Base-Base interactions energy: -357.430
where: short stacking energy: -138.273
Base-Backbone interact. energy: -0.110
local terms energy: -145.568431
where:
bonds (distance) C4'-P energy: -22.711
bonds (distance) P-C4' energy: -22.960
flat angles C4'-P-C4' energy: -33.568
flat angles P-C4'-P energy: -19.904
tors. eta vs tors. theta energy: -46.425
Dist. restrs. and SS energy: 0.542 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.230 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 375
Temperature: 1.300000
Total energy: -499.198992 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.198992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.075879 (E_RNA)
where:
Base-Base interactions energy: -355.024
where: short stacking energy: -137.423
Base-Backbone interact. energy: -0.130
local terms energy: -144.922342
where:
bonds (distance) C4'-P energy: -27.353
bonds (distance) P-C4' energy: -26.218
flat angles C4'-P-C4' energy: -30.985
flat angles P-C4'-P energy: -17.288
tors. eta vs tors. theta energy: -43.078
Dist. restrs. and SS energy: 0.877 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 375
Temperature: 1.350000
Total energy: -432.721383 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -432.721383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -439.117643 (E_RNA)
where:
Base-Base interactions energy: -307.696
where: short stacking energy: -111.696
Base-Backbone interact. energy: -0.331
local terms energy: -131.090166
where:
bonds (distance) C4'-P energy: -24.500
bonds (distance) P-C4' energy: -33.526
flat angles C4'-P-C4' energy: -19.874
flat angles P-C4'-P energy: -24.475
tors. eta vs tors. theta energy: -28.716
Dist. restrs. and SS energy: 6.396 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 376
Temperature: 0.900000
Total energy: -560.561577 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.561577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.661026 (E_RNA)
where:
Base-Base interactions energy: -397.501
where: short stacking energy: -160.090
Base-Backbone interact. energy: -0.021
local terms energy: -163.153940
where:
bonds (distance) C4'-P energy: -26.898
bonds (distance) P-C4' energy: -30.897
flat angles C4'-P-C4' energy: -33.179
flat angles P-C4'-P energy: -21.664
tors. eta vs tors. theta energy: -50.514
Dist. restrs. and SS energy: 0.099 (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: 8
=====================================
Write number: 376
Temperature: 0.950000
Total energy: -552.808600 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.808600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.106485 (E_RNA)
where:
Base-Base interactions energy: -404.317
where: short stacking energy: -161.246
Base-Backbone interact. energy: -0.009
local terms energy: -148.870612
where:
bonds (distance) C4'-P energy: -23.396
bonds (distance) P-C4' energy: -23.131
flat angles C4'-P-C4' energy: -31.571
flat angles P-C4'-P energy: -21.844
tors. eta vs tors. theta energy: -48.929
Dist. restrs. and SS energy: 0.298 (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: 6
=====================================
Write number: 376
Temperature: 1.000000
Total energy: -553.093566 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.093566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.832913 (E_RNA)
where:
Base-Base interactions energy: -388.435
where: short stacking energy: -153.261
Base-Backbone interact. energy: -0.074
local terms energy: -165.323659
where:
bonds (distance) C4'-P energy: -24.975
bonds (distance) P-C4' energy: -33.485
flat angles C4'-P-C4' energy: -31.696
flat angles P-C4'-P energy: -23.111
tors. eta vs tors. theta energy: -52.057
Dist. restrs. and SS energy: 0.739 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 376
Temperature: 1.050000
Total energy: -532.834079 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.834079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.098885 (E_RNA)
where:
Base-Base interactions energy: -386.861
where: short stacking energy: -148.236
Base-Backbone interact. energy: -0.003
local terms energy: -146.234655
where:
bonds (distance) C4'-P energy: -20.188
bonds (distance) P-C4' energy: -24.897
flat angles C4'-P-C4' energy: -33.699
flat angles P-C4'-P energy: -21.162
tors. eta vs tors. theta energy: -46.288
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: 376
Temperature: 1.100000
Total energy: -542.875097 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.875097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.493932 (E_RNA)
where:
Base-Base interactions energy: -388.491
where: short stacking energy: -156.482
Base-Backbone interact. energy: -0.107
local terms energy: -154.896280
where:
bonds (distance) C4'-P energy: -19.658
bonds (distance) P-C4' energy: -28.380
flat angles C4'-P-C4' energy: -31.735
flat angles P-C4'-P energy: -26.608
tors. eta vs tors. theta energy: -48.514
Dist. restrs. and SS energy: 0.619 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 376
Temperature: 1.150000
Total energy: -506.711816 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.711816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.322739 (E_RNA)
where:
Base-Base interactions energy: -368.268
where: short stacking energy: -142.023
Base-Backbone interact. energy: -0.129
local terms energy: -138.925571
where:
bonds (distance) C4'-P energy: -21.545
bonds (distance) P-C4' energy: -29.780
flat angles C4'-P-C4' energy: -28.566
flat angles P-C4'-P energy: -13.626
tors. eta vs tors. theta energy: -45.409
Dist. restrs. and SS energy: 0.611 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 376
Temperature: 1.200000
Total energy: -517.151814 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.151814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.363813 (E_RNA)
where:
Base-Base interactions energy: -385.712
where: short stacking energy: -150.288
Base-Backbone interact. energy: -0.080
local terms energy: -131.571520
where:
bonds (distance) C4'-P energy: -21.399
bonds (distance) P-C4' energy: -16.030
flat angles C4'-P-C4' energy: -29.431
flat angles P-C4'-P energy: -20.076
tors. eta vs tors. theta energy: -44.636
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: 8, replica: 10
=====================================
Write number: 376
Temperature: 1.250000
Total energy: -509.724961 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.724961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.039833 (E_RNA)
where:
Base-Base interactions energy: -382.106
where: short stacking energy: -150.668
Base-Backbone interact. energy: -0.159
local terms energy: -127.774725
where:
bonds (distance) C4'-P energy: -23.236
bonds (distance) P-C4' energy: -17.379
flat angles C4'-P-C4' energy: -26.010
flat angles P-C4'-P energy: -15.475
tors. eta vs tors. theta energy: -45.674
Dist. restrs. and SS energy: 0.315 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 376
Temperature: 1.300000
Total energy: -495.967049 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -495.967049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -496.235819 (E_RNA)
where:
Base-Base interactions energy: -360.888
where: short stacking energy: -132.800
Base-Backbone interact. energy: -0.018
local terms energy: -135.329988
where:
bonds (distance) C4'-P energy: -29.134
bonds (distance) P-C4' energy: -16.382
flat angles C4'-P-C4' energy: -21.883
flat angles P-C4'-P energy: -23.568
tors. eta vs tors. theta energy: -44.362
Dist. restrs. and SS energy: 0.269 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 376
Temperature: 1.350000
Total energy: -417.840303 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -417.840303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -423.849496 (E_RNA)
where:
Base-Base interactions energy: -293.589
where: short stacking energy: -106.455
Base-Backbone interact. energy: 0.628
local terms energy: -130.889371
where:
bonds (distance) C4'-P energy: -24.418
bonds (distance) P-C4' energy: -29.738
flat angles C4'-P-C4' energy: -26.024
flat angles P-C4'-P energy: -18.634
tors. eta vs tors. theta energy: -32.076
Dist. restrs. and SS energy: 6.009 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 377
Temperature: 0.900000
Total energy: -565.892796 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.892796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -566.097480 (E_RNA)
where:
Base-Base interactions energy: -406.038
where: short stacking energy: -157.666
Base-Backbone interact. energy: -0.003
local terms energy: -160.457591
where:
bonds (distance) C4'-P energy: -22.840
bonds (distance) P-C4' energy: -30.399
flat angles C4'-P-C4' energy: -32.404
flat angles P-C4'-P energy: -24.061
tors. eta vs tors. theta energy: -50.755
Dist. restrs. and SS energy: 0.205 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.401 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 377
Temperature: 0.950000
Total energy: -563.963838 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.963838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -564.305609 (E_RNA)
where:
Base-Base interactions energy: -403.871
where: short stacking energy: -162.548
Base-Backbone interact. energy: -0.004
local terms energy: -160.431141
where:
bonds (distance) C4'-P energy: -26.954
bonds (distance) P-C4' energy: -25.893
flat angles C4'-P-C4' energy: -32.895
flat angles P-C4'-P energy: -26.658
tors. eta vs tors. theta energy: -48.032
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: 3, replica: 8
=====================================
Write number: 377
Temperature: 1.000000
Total energy: -544.842048 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.842048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.981574 (E_RNA)
where:
Base-Base interactions energy: -387.262
where: short stacking energy: -148.397
Base-Backbone interact. energy: -0.005
local terms energy: -157.714062
where:
bonds (distance) C4'-P energy: -24.878
bonds (distance) P-C4' energy: -26.021
flat angles C4'-P-C4' energy: -30.462
flat angles P-C4'-P energy: -26.044
tors. eta vs tors. theta energy: -50.310
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: 2
=====================================
Write number: 377
Temperature: 1.050000
Total energy: -551.507857 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.507857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.618596 (E_RNA)
where:
Base-Base interactions energy: -397.575
where: short stacking energy: -156.444
Base-Backbone interact. energy: -1.072
local terms energy: -152.970918
where:
bonds (distance) C4'-P energy: -23.528
bonds (distance) P-C4' energy: -25.327
flat angles C4'-P-C4' energy: -31.707
flat angles P-C4'-P energy: -23.986
tors. eta vs tors. theta energy: -48.424
Dist. restrs. and SS energy: 0.111 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 377
Temperature: 1.100000
Total energy: -519.627176 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.627176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.058666 (E_RNA)
where:
Base-Base interactions energy: -360.312
where: short stacking energy: -139.776
Base-Backbone interact. energy: -0.182
local terms energy: -159.564364
where:
bonds (distance) C4'-P energy: -34.047
bonds (distance) P-C4' energy: -27.483
flat angles C4'-P-C4' energy: -31.611
flat angles P-C4'-P energy: -22.110
tors. eta vs tors. theta energy: -44.313
Dist. restrs. and SS energy: 0.431 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 377
Temperature: 1.150000
Total energy: -537.009960 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.009960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.353512 (E_RNA)
where:
Base-Base interactions energy: -391.164
where: short stacking energy: -153.479
Base-Backbone interact. energy: -0.587
local terms energy: -145.602568
where:
bonds (distance) C4'-P energy: -25.430
bonds (distance) P-C4' energy: -23.739
flat angles C4'-P-C4' energy: -31.363
flat angles P-C4'-P energy: -18.958
tors. eta vs tors. theta energy: -46.113
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: 9
=====================================
Write number: 377
Temperature: 1.200000
Total energy: -520.806061 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.806061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.067154 (E_RNA)
where:
Base-Base interactions energy: -378.927
where: short stacking energy: -151.506
Base-Backbone interact. energy: -0.214
local terms energy: -141.926021
where:
bonds (distance) C4'-P energy: -17.378
bonds (distance) P-C4' energy: -24.865
flat angles C4'-P-C4' energy: -30.871
flat angles P-C4'-P energy: -23.534
tors. eta vs tors. theta energy: -45.278
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: 5
=====================================
Write number: 377
Temperature: 1.250000
Total energy: -499.667403 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.667403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.730619 (E_RNA)
where:
Base-Base interactions energy: -373.240
where: short stacking energy: -145.255
Base-Backbone interact. energy: -0.044
local terms energy: -126.700861
where:
bonds (distance) C4'-P energy: -26.796
bonds (distance) P-C4' energy: -14.969
flat angles C4'-P-C4' energy: -25.902
flat angles P-C4'-P energy: -14.865
tors. eta vs tors. theta energy: -44.169
Dist. restrs. and SS energy: 0.063 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.254 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 377
Temperature: 1.300000
Total energy: -500.509753 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.509753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.585970 (E_RNA)
where:
Base-Base interactions energy: -368.491
where: short stacking energy: -141.973
Base-Backbone interact. energy: 1.465
local terms energy: -134.156189
where:
bonds (distance) C4'-P energy: -20.964
bonds (distance) P-C4' energy: -21.903
flat angles C4'-P-C4' energy: -29.588
flat angles P-C4'-P energy: -19.320
tors. eta vs tors. theta energy: -42.380
Dist. restrs. and SS energy: 0.076 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.596 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 377
Temperature: 1.350000
Total energy: -427.059993 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -427.059993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -430.508244 (E_RNA)
where:
Base-Base interactions energy: -304.699
where: short stacking energy: -117.901
Base-Backbone interact. energy: -0.098
local terms energy: -125.711231
where:
bonds (distance) C4'-P energy: -23.680
bonds (distance) P-C4' energy: -25.333
flat angles C4'-P-C4' energy: -26.266
flat angles P-C4'-P energy: -19.040
tors. eta vs tors. theta energy: -31.392
Dist. restrs. and SS energy: 3.448 (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: 7
=====================================
Write number: 378
Temperature: 0.900000
Total energy: -565.568700 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.568700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.899299 (E_RNA)
where:
Base-Base interactions energy: -398.268
where: short stacking energy: -164.016
Base-Backbone interact. energy: -0.280
local terms energy: -167.350521
where:
bonds (distance) C4'-P energy: -27.610
bonds (distance) P-C4' energy: -29.126
flat angles C4'-P-C4' energy: -32.459
flat angles P-C4'-P energy: -26.207
tors. eta vs tors. theta energy: -51.948
Dist. restrs. and SS energy: 0.331 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 378
Temperature: 0.950000
Total energy: -553.446341 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.446341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.605651 (E_RNA)
where:
Base-Base interactions energy: -389.563
where: short stacking energy: -148.309
Base-Backbone interact. energy: -0.029
local terms energy: -164.013776
where:
bonds (distance) C4'-P energy: -29.291
bonds (distance) P-C4' energy: -34.260
flat angles C4'-P-C4' energy: -32.020
flat angles P-C4'-P energy: -17.834
tors. eta vs tors. theta energy: -50.609
Dist. restrs. and SS energy: 0.159 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 378
Temperature: 1.000000
Total energy: -554.122079 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.122079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.317056 (E_RNA)
where:
Base-Base interactions energy: -394.387
where: short stacking energy: -159.933
Base-Backbone interact. energy: -0.001
local terms energy: -159.929355
where:
bonds (distance) C4'-P energy: -26.496
bonds (distance) P-C4' energy: -27.938
flat angles C4'-P-C4' energy: -31.939
flat angles P-C4'-P energy: -24.850
tors. eta vs tors. theta energy: -48.706
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: 8
=====================================
Write number: 378
Temperature: 1.050000
Total energy: -546.726302 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.726302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.507278 (E_RNA)
where:
Base-Base interactions energy: -396.784
where: short stacking energy: -157.491
Base-Backbone interact. energy: -0.000
local terms energy: -150.723356
where:
bonds (distance) C4'-P energy: -20.139
bonds (distance) P-C4' energy: -24.690
flat angles C4'-P-C4' energy: -33.833
flat angles P-C4'-P energy: -24.341
tors. eta vs tors. theta energy: -47.720
Dist. restrs. and SS energy: 0.781 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 378
Temperature: 1.100000
Total energy: -537.384212 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.384212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.317426 (E_RNA)
where:
Base-Base interactions energy: -389.377
where: short stacking energy: -154.293
Base-Backbone interact. energy: -0.415
local terms energy: -148.843257
where:
bonds (distance) C4'-P energy: -19.916
bonds (distance) P-C4' energy: -25.582
flat angles C4'-P-C4' energy: -28.971
flat angles P-C4'-P energy: -26.951
tors. eta vs tors. theta energy: -47.424
Dist. restrs. and SS energy: 0.933 (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: 1
=====================================
Write number: 378
Temperature: 1.150000
Total energy: -519.145234 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.145234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.538874 (E_RNA)
where:
Base-Base interactions energy: -373.308
where: short stacking energy: -143.098
Base-Backbone interact. energy: -0.012
local terms energy: -146.219161
where:
bonds (distance) C4'-P energy: -27.571
bonds (distance) P-C4' energy: -19.932
flat angles C4'-P-C4' energy: -28.390
flat angles P-C4'-P energy: -24.654
tors. eta vs tors. theta energy: -45.673
Dist. restrs. and SS energy: 0.394 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 378
Temperature: 1.200000
Total energy: -497.230145 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -497.230145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -497.577237 (E_RNA)
where:
Base-Base interactions energy: -359.308
where: short stacking energy: -141.522
Base-Backbone interact. energy: -0.046
local terms energy: -138.223540
where:
bonds (distance) C4'-P energy: -24.417
bonds (distance) P-C4' energy: -24.816
flat angles C4'-P-C4' energy: -28.408
flat angles P-C4'-P energy: -17.959
tors. eta vs tors. theta energy: -42.624
Dist. restrs. and SS energy: 0.347 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 378
Temperature: 1.250000
Total energy: -512.830913 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.830913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.061708 (E_RNA)
where:
Base-Base interactions energy: -373.376
where: short stacking energy: -149.598
Base-Backbone interact. energy: -0.160
local terms energy: -139.525897
where:
bonds (distance) C4'-P energy: -20.518
bonds (distance) P-C4' energy: -25.060
flat angles C4'-P-C4' energy: -31.091
flat angles P-C4'-P energy: -19.277
tors. eta vs tors. theta energy: -43.580
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: 10
=====================================
Write number: 378
Temperature: 1.300000
Total energy: -505.787159 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.787159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.191847 (E_RNA)
where:
Base-Base interactions energy: -356.389
where: short stacking energy: -129.255
Base-Backbone interact. energy: -0.007
local terms energy: -149.795417
where:
bonds (distance) C4'-P energy: -27.662
bonds (distance) P-C4' energy: -26.182
flat angles C4'-P-C4' energy: -27.113
flat angles P-C4'-P energy: -24.318
tors. eta vs tors. theta energy: -44.521
Dist. restrs. and SS energy: 0.405 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 378
Temperature: 1.350000
Total energy: -402.999202 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -402.999202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -407.209544 (E_RNA)
where:
Base-Base interactions energy: -302.072
where: short stacking energy: -110.826
Base-Backbone interact. energy: 2.061
local terms energy: -107.198238
where:
bonds (distance) C4'-P energy: -24.629
bonds (distance) P-C4' energy: -19.583
flat angles C4'-P-C4' energy: -31.924
flat angles P-C4'-P energy: -6.702
tors. eta vs tors. theta energy: -24.361
Dist. restrs. and SS energy: 4.210 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 379
Temperature: 0.900000
Total energy: -570.693484 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -570.693484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -570.864354 (E_RNA)
where:
Base-Base interactions energy: -395.961
where: short stacking energy: -154.669
Base-Backbone interact. energy: -0.000
local terms energy: -175.483439
where:
bonds (distance) C4'-P energy: -32.456
bonds (distance) P-C4' energy: -33.493
flat angles C4'-P-C4' energy: -35.147
flat angles P-C4'-P energy: -25.655
tors. eta vs tors. theta energy: -48.732
Dist. restrs. and SS energy: 0.171 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.580 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 379
Temperature: 0.950000
Total energy: -557.194370 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.194370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.306027 (E_RNA)
where:
Base-Base interactions energy: -396.577
where: short stacking energy: -157.825
Base-Backbone interact. energy: -0.365
local terms energy: -160.364477
where:
bonds (distance) C4'-P energy: -29.468
bonds (distance) P-C4' energy: -26.839
flat angles C4'-P-C4' energy: -34.542
flat angles P-C4'-P energy: -20.421
tors. eta vs tors. theta energy: -49.095
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: 2
=====================================
Write number: 379
Temperature: 1.000000
Total energy: -550.031585 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.031585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.663741 (E_RNA)
where:
Base-Base interactions energy: -383.459
where: short stacking energy: -150.695
Base-Backbone interact. energy: -0.006
local terms energy: -169.093572
where:
bonds (distance) C4'-P energy: -28.176
bonds (distance) P-C4' energy: -29.834
flat angles C4'-P-C4' energy: -36.034
flat angles P-C4'-P energy: -24.278
tors. eta vs tors. theta energy: -50.771
Dist. restrs. and SS energy: 0.632 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.895 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 379
Temperature: 1.050000
Total energy: -544.832256 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.832256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.916930 (E_RNA)
where:
Base-Base interactions energy: -392.375
where: short stacking energy: -150.399
Base-Backbone interact. energy: -0.001
local terms energy: -152.541364
where:
bonds (distance) C4'-P energy: -24.222
bonds (distance) P-C4' energy: -26.467
flat angles C4'-P-C4' energy: -31.769
flat angles P-C4'-P energy: -22.994
tors. eta vs tors. theta energy: -47.090
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: 8
=====================================
Write number: 379
Temperature: 1.100000
Total energy: -536.633959 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.633959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.331864 (E_RNA)
where:
Base-Base interactions energy: -387.072
where: short stacking energy: -153.016
Base-Backbone interact. energy: -0.003
local terms energy: -150.256751
where:
bonds (distance) C4'-P energy: -18.670
bonds (distance) P-C4' energy: -30.360
flat angles C4'-P-C4' energy: -34.411
flat angles P-C4'-P energy: -20.219
tors. eta vs tors. theta energy: -46.596
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: 6, replica: 1
=====================================
Write number: 379
Temperature: 1.150000
Total energy: -521.835173 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.835173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.992801 (E_RNA)
where:
Base-Base interactions energy: -377.838
where: short stacking energy: -154.267
Base-Backbone interact. energy: -0.008
local terms energy: -144.146573
where:
bonds (distance) C4'-P energy: -23.684
bonds (distance) P-C4' energy: -19.752
flat angles C4'-P-C4' energy: -29.344
flat angles P-C4'-P energy: -20.222
tors. eta vs tors. theta energy: -51.144
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: 5
=====================================
Write number: 379
Temperature: 1.200000
Total energy: -501.778000 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.778000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.140483 (E_RNA)
where:
Base-Base interactions energy: -361.673
where: short stacking energy: -140.681
Base-Backbone interact. energy: -0.006
local terms energy: -140.461573
where:
bonds (distance) C4'-P energy: -15.937
bonds (distance) P-C4' energy: -26.679
flat angles C4'-P-C4' energy: -32.959
flat angles P-C4'-P energy: -19.899
tors. eta vs tors. theta energy: -44.987
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: 379
Temperature: 1.250000
Total energy: -516.037854 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.037854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.592760 (E_RNA)
where:
Base-Base interactions energy: -363.489
where: short stacking energy: -142.633
Base-Backbone interact. energy: -0.012
local terms energy: -153.092206
where:
bonds (distance) C4'-P energy: -31.294
bonds (distance) P-C4' energy: -26.135
flat angles C4'-P-C4' energy: -29.796
flat angles P-C4'-P energy: -20.133
tors. eta vs tors. theta energy: -45.734
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: 9, replica: 10
=====================================
Write number: 379
Temperature: 1.300000
Total energy: -490.650445 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -490.650445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -490.884768 (E_RNA)
where:
Base-Base interactions energy: -362.735
where: short stacking energy: -143.586
Base-Backbone interact. energy: -0.014
local terms energy: -128.501538
where:
bonds (distance) C4'-P energy: -15.822
bonds (distance) P-C4' energy: -18.719
flat angles C4'-P-C4' energy: -24.710
flat angles P-C4'-P energy: -24.469
tors. eta vs tors. theta energy: -44.781
Dist. restrs. and SS energy: 0.234 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.366 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 379
Temperature: 1.350000
Total energy: -410.064211 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -410.064211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -411.610239 (E_RNA)
where:
Base-Base interactions energy: -295.996
where: short stacking energy: -105.501
Base-Backbone interact. energy: -0.184
local terms energy: -115.430177
where:
bonds (distance) C4'-P energy: -17.757
bonds (distance) P-C4' energy: -29.010
flat angles C4'-P-C4' energy: -23.933
flat angles P-C4'-P energy: -16.473
tors. eta vs tors. theta energy: -28.259
Dist. restrs. and SS energy: 1.546 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 380
Temperature: 0.900000
Total energy: -577.000319 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -577.000319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -577.214779 (E_RNA)
where:
Base-Base interactions energy: -402.310
where: short stacking energy: -157.391
Base-Backbone interact. energy: -0.000
local terms energy: -175.360184
where:
bonds (distance) C4'-P energy: -32.597
bonds (distance) P-C4' energy: -29.243
flat angles C4'-P-C4' energy: -35.761
flat angles P-C4'-P energy: -27.670
tors. eta vs tors. theta energy: -50.089
Dist. restrs. and SS energy: 0.214 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.456 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 380
Temperature: 0.950000
Total energy: -553.954735 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.954735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.096793 (E_RNA)
where:
Base-Base interactions energy: -400.494
where: short stacking energy: -158.245
Base-Backbone interact. energy: -0.095
local terms energy: -153.508148
where:
bonds (distance) C4'-P energy: -18.521
bonds (distance) P-C4' energy: -33.928
flat angles C4'-P-C4' energy: -32.565
flat angles P-C4'-P energy: -20.386
tors. eta vs tors. theta energy: -48.109
Dist. restrs. and SS energy: 0.142 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 380
Temperature: 1.000000
Total energy: -550.941073 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.941073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.081288 (E_RNA)
where:
Base-Base interactions energy: -384.168
where: short stacking energy: -148.809
Base-Backbone interact. energy: -0.041
local terms energy: -166.871763
where:
bonds (distance) C4'-P energy: -29.734
bonds (distance) P-C4' energy: -28.036
flat angles C4'-P-C4' energy: -35.782
flat angles P-C4'-P energy: -23.069
tors. eta vs tors. theta energy: -50.251
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: 2
=====================================
Write number: 380
Temperature: 1.050000
Total energy: -537.838897 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.838897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.125428 (E_RNA)
where:
Base-Base interactions energy: -388.646
where: short stacking energy: -149.930
Base-Backbone interact. energy: -0.003
local terms energy: -150.233984
where:
bonds (distance) C4'-P energy: -23.966
bonds (distance) P-C4' energy: -20.147
flat angles C4'-P-C4' energy: -32.283
flat angles P-C4'-P energy: -25.554
tors. eta vs tors. theta energy: -48.284
Dist. restrs. and SS energy: 0.287 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.758 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 380
Temperature: 1.100000
Total energy: -530.775827 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.775827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.864305 (E_RNA)
where:
Base-Base interactions energy: -382.331
where: short stacking energy: -143.083
Base-Backbone interact. energy: -0.002
local terms energy: -148.531408
where:
bonds (distance) C4'-P energy: -20.098
bonds (distance) P-C4' energy: -27.813
flat angles C4'-P-C4' energy: -28.630
flat angles P-C4'-P energy: -25.148
tors. eta vs tors. theta energy: -46.841
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: 8
=====================================
Write number: 380
Temperature: 1.150000
Total energy: -517.222145 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.222145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.517077 (E_RNA)
where:
Base-Base interactions energy: -370.037
where: short stacking energy: -145.418
Base-Backbone interact. energy: -0.009
local terms energy: -147.470983
where:
bonds (distance) C4'-P energy: -24.045
bonds (distance) P-C4' energy: -25.451
flat angles C4'-P-C4' energy: -33.142
flat angles P-C4'-P energy: -21.777
tors. eta vs tors. theta energy: -43.056
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: 9
=====================================
Write number: 380
Temperature: 1.200000
Total energy: -522.979560 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.979560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.310702 (E_RNA)
where:
Base-Base interactions energy: -378.801
where: short stacking energy: -144.574
Base-Backbone interact. energy: 1.565
local terms energy: -146.074639
where:
bonds (distance) C4'-P energy: -19.707
bonds (distance) P-C4' energy: -23.171
flat angles C4'-P-C4' energy: -33.719
flat angles P-C4'-P energy: -25.234
tors. eta vs tors. theta energy: -44.243
Dist. restrs. and SS energy: 0.331 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 380
Temperature: 1.250000
Total energy: -486.280029 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -486.280029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -486.651327 (E_RNA)
where:
Base-Base interactions energy: -362.488
where: short stacking energy: -135.564
Base-Backbone interact. energy: -0.066
local terms energy: -124.427859
where:
bonds (distance) C4'-P energy: -19.232
bonds (distance) P-C4' energy: -14.002
flat angles C4'-P-C4' energy: -28.416
flat angles P-C4'-P energy: -16.710
tors. eta vs tors. theta energy: -46.068
Dist. restrs. and SS energy: 0.371 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.331 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 380
Temperature: 1.300000
Total energy: -499.081352 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.081352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.620029 (E_RNA)
where:
Base-Base interactions energy: -358.593
where: short stacking energy: -141.990
Base-Backbone interact. energy: -0.030
local terms energy: -142.440478
where:
bonds (distance) C4'-P energy: -19.756
bonds (distance) P-C4' energy: -30.583
flat angles C4'-P-C4' energy: -28.086
flat angles P-C4'-P energy: -23.446
tors. eta vs tors. theta energy: -40.569
Dist. restrs. and SS energy: 0.539 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.443 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 380
Temperature: 1.350000
Total energy: -426.322145 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -426.322145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -427.530191 (E_RNA)
where:
Base-Base interactions energy: -311.121
where: short stacking energy: -114.201
Base-Backbone interact. energy: -0.362
local terms energy: -116.047733
where:
bonds (distance) C4'-P energy: -22.288
bonds (distance) P-C4' energy: -25.626
flat angles C4'-P-C4' energy: -30.919
flat angles P-C4'-P energy: -6.507
tors. eta vs tors. theta energy: -30.708
Dist. restrs. and SS energy: 1.208 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 381
Temperature: 0.900000
Total energy: -569.110607 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -569.110607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -569.231998 (E_RNA)
where:
Base-Base interactions energy: -406.899
where: short stacking energy: -159.657
Base-Backbone interact. energy: 0.945
local terms energy: -164.146569
where:
bonds (distance) C4'-P energy: -26.251
bonds (distance) P-C4' energy: -28.615
flat angles C4'-P-C4' energy: -34.607
flat angles P-C4'-P energy: -25.575
tors. eta vs tors. theta energy: -49.098
Dist. restrs. and SS energy: 0.121 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.868 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 381
Temperature: 0.950000
Total energy: -553.862373 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.862373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.116142 (E_RNA)
where:
Base-Base interactions energy: -397.514
where: short stacking energy: -157.335
Base-Backbone interact. energy: -0.330
local terms energy: -156.272228
where:
bonds (distance) C4'-P energy: -22.620
bonds (distance) P-C4' energy: -29.667
flat angles C4'-P-C4' energy: -31.864
flat angles P-C4'-P energy: -23.921
tors. eta vs tors. theta energy: -48.200
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: 381
Temperature: 1.000000
Total energy: -563.064259 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.064259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.159299 (E_RNA)
where:
Base-Base interactions energy: -400.371
where: short stacking energy: -162.617
Base-Backbone interact. energy: -0.021
local terms energy: -162.767799
where:
bonds (distance) C4'-P energy: -28.809
bonds (distance) P-C4' energy: -28.937
flat angles C4'-P-C4' energy: -32.803
flat angles P-C4'-P energy: -23.302
tors. eta vs tors. theta energy: -48.916
Dist. restrs. and SS energy: 0.095 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 381
Temperature: 1.050000
Total energy: -539.455091 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.455091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.544385 (E_RNA)
where:
Base-Base interactions energy: -387.926
where: short stacking energy: -148.875
Base-Backbone interact. energy: -0.026
local terms energy: -151.592067
where:
bonds (distance) C4'-P energy: -25.623
bonds (distance) P-C4' energy: -29.011
flat angles C4'-P-C4' energy: -28.650
flat angles P-C4'-P energy: -21.511
tors. eta vs tors. theta energy: -46.797
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: 2
=====================================
Write number: 381
Temperature: 1.100000
Total energy: -539.551096 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.551096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.745926 (E_RNA)
where:
Base-Base interactions energy: -386.895
where: short stacking energy: -152.403
Base-Backbone interact. energy: -0.125
local terms energy: -152.726561
where:
bonds (distance) C4'-P energy: -26.346
bonds (distance) P-C4' energy: -23.332
flat angles C4'-P-C4' energy: -31.412
flat angles P-C4'-P energy: -23.952
tors. eta vs tors. theta energy: -47.685
Dist. restrs. and SS energy: 0.195 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 381
Temperature: 1.150000
Total energy: -520.930426 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.930426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.748746 (E_RNA)
where:
Base-Base interactions energy: -375.271
where: short stacking energy: -145.589
Base-Backbone interact. energy: 0.004
local terms energy: -146.481552
where:
bonds (distance) C4'-P energy: -21.909
bonds (distance) P-C4' energy: -27.658
flat angles C4'-P-C4' energy: -32.137
flat angles P-C4'-P energy: -19.967
tors. eta vs tors. theta energy: -44.810
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: 7, replica: 8
=====================================
Write number: 381
Temperature: 1.200000
Total energy: -518.235187 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.235187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.231739 (E_RNA)
where:
Base-Base interactions energy: -376.395
where: short stacking energy: -146.697
Base-Backbone interact. energy: -0.065
local terms energy: -142.771551
where:
bonds (distance) C4'-P energy: -16.904
bonds (distance) P-C4' energy: -32.400
flat angles C4'-P-C4' energy: -24.014
flat angles P-C4'-P energy: -22.002
tors. eta vs tors. theta energy: -47.452
Dist. restrs. and SS energy: 0.997 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 381
Temperature: 1.250000
Total energy: -509.903442 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.903442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.222242 (E_RNA)
where:
Base-Base interactions energy: -365.336
where: short stacking energy: -136.931
Base-Backbone interact. energy: -0.002
local terms energy: -144.884280
where:
bonds (distance) C4'-P energy: -28.320
bonds (distance) P-C4' energy: -25.271
flat angles C4'-P-C4' energy: -25.590
flat angles P-C4'-P energy: -21.957
tors. eta vs tors. theta energy: -43.746
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: 5
=====================================
Write number: 381
Temperature: 1.300000
Total energy: -478.515559 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -478.515559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -479.206340 (E_RNA)
where:
Base-Base interactions energy: -359.367
where: short stacking energy: -142.403
Base-Backbone interact. energy: 0.138
local terms energy: -119.977786
where:
bonds (distance) C4'-P energy: -17.181
bonds (distance) P-C4' energy: -17.494
flat angles C4'-P-C4' energy: -25.199
flat angles P-C4'-P energy: -15.622
tors. eta vs tors. theta energy: -44.483
Dist. restrs. and SS energy: 0.691 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 381
Temperature: 1.350000
Total energy: -421.686721 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -421.686721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -422.639935 (E_RNA)
where:
Base-Base interactions energy: -298.509
where: short stacking energy: -98.138
Base-Backbone interact. energy: 0.817
local terms energy: -124.948766
where:
bonds (distance) C4'-P energy: -19.197
bonds (distance) P-C4' energy: -32.423
flat angles C4'-P-C4' energy: -25.998
flat angles P-C4'-P energy: -18.860
tors. eta vs tors. theta energy: -28.471
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: 1, replica: 7
=====================================
Write number: 382
Temperature: 0.900000
Total energy: -572.161420 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -572.161420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -572.307393 (E_RNA)
where:
Base-Base interactions energy: -402.655
where: short stacking energy: -158.683
Base-Backbone interact. energy: -0.003
local terms energy: -169.649434
where:
bonds (distance) C4'-P energy: -33.369
bonds (distance) P-C4' energy: -32.093
flat angles C4'-P-C4' energy: -33.952
flat angles P-C4'-P energy: -21.434
tors. eta vs tors. theta energy: -48.801
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: 382
Temperature: 0.950000
Total energy: -554.337458 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.337458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.477736 (E_RNA)
where:
Base-Base interactions energy: -390.048
where: short stacking energy: -149.509
Base-Backbone interact. energy: -0.131
local terms energy: -164.298338
where:
bonds (distance) C4'-P energy: -26.335
bonds (distance) P-C4' energy: -33.052
flat angles C4'-P-C4' energy: -32.717
flat angles P-C4'-P energy: -25.285
tors. eta vs tors. theta energy: -46.909
Dist. restrs. and SS energy: 0.140 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 382
Temperature: 1.000000
Total energy: -533.996478 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.996478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.034899 (E_RNA)
where:
Base-Base interactions energy: -384.474
where: short stacking energy: -153.165
Base-Backbone interact. energy: -0.038
local terms energy: -149.523026
where:
bonds (distance) C4'-P energy: -24.505
bonds (distance) P-C4' energy: -23.655
flat angles C4'-P-C4' energy: -30.821
flat angles P-C4'-P energy: -23.222
tors. eta vs tors. theta energy: -47.321
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: 1
=====================================
Write number: 382
Temperature: 1.050000
Total energy: -535.287975 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.287975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.558086 (E_RNA)
where:
Base-Base interactions energy: -380.543
where: short stacking energy: -143.095
Base-Backbone interact. energy: -0.001
local terms energy: -155.014464
where:
bonds (distance) C4'-P energy: -30.419
bonds (distance) P-C4' energy: -30.914
flat angles C4'-P-C4' energy: -28.045
flat angles P-C4'-P energy: -21.787
tors. eta vs tors. theta energy: -43.850
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: 382
Temperature: 1.100000
Total energy: -536.485519 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.485519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.845945 (E_RNA)
where:
Base-Base interactions energy: -380.528
where: short stacking energy: -151.044
Base-Backbone interact. energy: -0.004
local terms energy: -156.314125
where:
bonds (distance) C4'-P energy: -25.564
bonds (distance) P-C4' energy: -28.627
flat angles C4'-P-C4' energy: -32.985
flat angles P-C4'-P energy: -23.147
tors. eta vs tors. theta energy: -45.991
Dist. restrs. and SS energy: 0.360 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 382
Temperature: 1.150000
Total energy: -522.074682 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.074682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.629265 (E_RNA)
where:
Base-Base interactions energy: -369.191
where: short stacking energy: -148.599
Base-Backbone interact. energy: -0.240
local terms energy: -153.467830
where:
bonds (distance) C4'-P energy: -24.021
bonds (distance) P-C4' energy: -33.458
flat angles C4'-P-C4' energy: -25.780
flat angles P-C4'-P energy: -21.145
tors. eta vs tors. theta energy: -49.064
Dist. restrs. and SS energy: 0.555 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.270 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 382
Temperature: 1.200000
Total energy: -514.824751 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.824751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.183421 (E_RNA)
where:
Base-Base interactions energy: -361.358
where: short stacking energy: -136.501
Base-Backbone interact. energy: -0.090
local terms energy: -153.735224
where:
bonds (distance) C4'-P energy: -24.406
bonds (distance) P-C4' energy: -29.230
flat angles C4'-P-C4' energy: -31.265
flat angles P-C4'-P energy: -23.164
tors. eta vs tors. theta energy: -45.670
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: 8
=====================================
Write number: 382
Temperature: 1.250000
Total energy: -520.132350 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.132350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.320884 (E_RNA)
where:
Base-Base interactions energy: -382.367
where: short stacking energy: -143.128
Base-Backbone interact. energy: -0.003
local terms energy: -138.563545
where:
bonds (distance) C4'-P energy: -23.905
bonds (distance) P-C4' energy: -21.612
flat angles C4'-P-C4' energy: -26.714
flat angles P-C4'-P energy: -20.331
tors. eta vs tors. theta energy: -46.002
Dist. restrs. and SS energy: 0.189 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.613 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 382
Temperature: 1.300000
Total energy: -479.173447 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -479.173447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -479.583655 (E_RNA)
where:
Base-Base interactions energy: -352.215
where: short stacking energy: -135.158
Base-Backbone interact. energy: 0.212
local terms energy: -127.581161
where:
bonds (distance) C4'-P energy: -19.900
bonds (distance) P-C4' energy: -20.254
flat angles C4'-P-C4' energy: -27.209
flat angles P-C4'-P energy: -17.096
tors. eta vs tors. theta energy: -43.122
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: 10, replica: 3
=====================================
Write number: 382
Temperature: 1.350000
Total energy: -417.602562 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -417.602562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -421.194654 (E_RNA)
where:
Base-Base interactions energy: -298.745
where: short stacking energy: -113.207
Base-Backbone interact. energy: 1.873
local terms energy: -124.322981
where:
bonds (distance) C4'-P energy: -20.285
bonds (distance) P-C4' energy: -25.133
flat angles C4'-P-C4' energy: -30.736
flat angles P-C4'-P energy: -18.694
tors. eta vs tors. theta energy: -29.475
Dist. restrs. and SS energy: 3.592 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 383
Temperature: 0.900000
Total energy: -567.101380 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -567.101380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -567.344091 (E_RNA)
where:
Base-Base interactions energy: -402.232
where: short stacking energy: -159.821
Base-Backbone interact. energy: -0.012
local terms energy: -165.100320
where:
bonds (distance) C4'-P energy: -29.742
bonds (distance) P-C4' energy: -30.304
flat angles C4'-P-C4' energy: -34.901
flat angles P-C4'-P energy: -19.827
tors. eta vs tors. theta energy: -50.327
Dist. restrs. and SS energy: 0.243 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 383
Temperature: 0.950000
Total energy: -547.701629 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.701629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.846309 (E_RNA)
where:
Base-Base interactions energy: -392.246
where: short stacking energy: -151.584
Base-Backbone interact. energy: -0.001
local terms energy: -155.788217
where:
bonds (distance) C4'-P energy: -25.117
bonds (distance) P-C4' energy: -28.156
flat angles C4'-P-C4' energy: -30.807
flat angles P-C4'-P energy: -22.805
tors. eta vs tors. theta energy: -48.903
Dist. restrs. and SS energy: 0.145 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.189 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 383
Temperature: 1.000000
Total energy: -539.910133 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.910133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.007651 (E_RNA)
where:
Base-Base interactions energy: -379.220
where: short stacking energy: -143.788
Base-Backbone interact. energy: -0.358
local terms energy: -160.430103
where:
bonds (distance) C4'-P energy: -25.867
bonds (distance) P-C4' energy: -30.707
flat angles C4'-P-C4' energy: -32.212
flat angles P-C4'-P energy: -29.487
tors. eta vs tors. theta energy: -42.158
Dist. restrs. and SS energy: 0.098 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 383
Temperature: 1.050000
Total energy: -539.687433 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.687433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.447024 (E_RNA)
where:
Base-Base interactions energy: -388.514
where: short stacking energy: -156.466
Base-Backbone interact. energy: -0.180
local terms energy: -151.753039
where:
bonds (distance) C4'-P energy: -19.631
bonds (distance) P-C4' energy: -29.296
flat angles C4'-P-C4' energy: -33.840
flat angles P-C4'-P energy: -22.541
tors. eta vs tors. theta energy: -46.445
Dist. restrs. and SS energy: 0.760 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 383
Temperature: 1.100000
Total energy: -530.492456 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.492456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.733019 (E_RNA)
where:
Base-Base interactions energy: -374.686
where: short stacking energy: -142.220
Base-Backbone interact. energy: -0.000
local terms energy: -156.046728
where:
bonds (distance) C4'-P energy: -28.643
bonds (distance) P-C4' energy: -29.949
flat angles C4'-P-C4' energy: -28.405
flat angles P-C4'-P energy: -22.753
tors. eta vs tors. theta energy: -46.298
Dist. restrs. and SS energy: 0.241 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 383
Temperature: 1.150000
Total energy: -532.872712 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.872712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.172304 (E_RNA)
where:
Base-Base interactions energy: -383.313
where: short stacking energy: -149.228
Base-Backbone interact. energy: -0.198
local terms energy: -149.660737
where:
bonds (distance) C4'-P energy: -23.107
bonds (distance) P-C4' energy: -30.185
flat angles C4'-P-C4' energy: -27.199
flat angles P-C4'-P energy: -20.520
tors. eta vs tors. theta energy: -48.649
Dist. restrs. and SS energy: 0.300 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 383
Temperature: 1.200000
Total energy: -524.436158 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.436158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.965044 (E_RNA)
where:
Base-Base interactions energy: -380.678
where: short stacking energy: -151.437
Base-Backbone interact. energy: -0.740
local terms energy: -143.546894
where:
bonds (distance) C4'-P energy: -19.771
bonds (distance) P-C4' energy: -28.469
flat angles C4'-P-C4' energy: -27.048
flat angles P-C4'-P energy: -21.731
tors. eta vs tors. theta energy: -46.527
Dist. restrs. and SS energy: 0.529 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 383
Temperature: 1.250000
Total energy: -523.202079 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.202079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.498040 (E_RNA)
where:
Base-Base interactions energy: -371.373
where: short stacking energy: -144.535
Base-Backbone interact. energy: -0.208
local terms energy: -151.917071
where:
bonds (distance) C4'-P energy: -28.176
bonds (distance) P-C4' energy: -25.836
flat angles C4'-P-C4' energy: -29.181
flat angles P-C4'-P energy: -21.846
tors. eta vs tors. theta energy: -46.878
Dist. restrs. and SS energy: 0.296 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 383
Temperature: 1.300000
Total energy: -497.348803 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -497.348803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -497.700766 (E_RNA)
where:
Base-Base interactions energy: -358.337
where: short stacking energy: -136.086
Base-Backbone interact. energy: -0.094
local terms energy: -140.059014
where:
bonds (distance) C4'-P energy: -16.053
bonds (distance) P-C4' energy: -26.876
flat angles C4'-P-C4' energy: -27.816
flat angles P-C4'-P energy: -24.588
tors. eta vs tors. theta energy: -44.725
Dist. restrs. and SS energy: 0.352 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.789 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 383
Temperature: 1.350000
Total energy: -396.576338 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -396.576338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -403.699330 (E_RNA)
where:
Base-Base interactions energy: -293.816
where: short stacking energy: -109.142
Base-Backbone interact. energy: -0.234
local terms energy: -109.649840
where:
bonds (distance) C4'-P energy: -20.149
bonds (distance) P-C4' energy: -20.838
flat angles C4'-P-C4' energy: -24.218
flat angles P-C4'-P energy: -18.805
tors. eta vs tors. theta energy: -25.640
Dist. restrs. and SS energy: 7.123 (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: 4
=====================================
Write number: 384
Temperature: 0.900000
Total energy: -551.704066 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.704066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.818457 (E_RNA)
where:
Base-Base interactions energy: -398.121
where: short stacking energy: -160.334
Base-Backbone interact. energy: -0.002
local terms energy: -153.695323
where:
bonds (distance) C4'-P energy: -25.121
bonds (distance) P-C4' energy: -26.161
flat angles C4'-P-C4' energy: -32.179
flat angles P-C4'-P energy: -22.016
tors. eta vs tors. theta energy: -48.219
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: 7
=====================================
Write number: 384
Temperature: 0.950000
Total energy: -549.658020 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.658020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.743837 (E_RNA)
where:
Base-Base interactions energy: -395.903
where: short stacking energy: -155.331
Base-Backbone interact. energy: -0.001
local terms energy: -153.839691
where:
bonds (distance) C4'-P energy: -25.792
bonds (distance) P-C4' energy: -28.860
flat angles C4'-P-C4' energy: -29.384
flat angles P-C4'-P energy: -24.461
tors. eta vs tors. theta energy: -45.343
Dist. restrs. and SS energy: 0.086 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 384
Temperature: 1.000000
Total energy: -536.327055 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.327055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.474431 (E_RNA)
where:
Base-Base interactions energy: -387.793
where: short stacking energy: -154.544
Base-Backbone interact. energy: -0.123
local terms energy: -148.558993
where:
bonds (distance) C4'-P energy: -24.228
bonds (distance) P-C4' energy: -26.858
flat angles C4'-P-C4' energy: -30.712
flat angles P-C4'-P energy: -23.192
tors. eta vs tors. theta energy: -43.569
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: 6
=====================================
Write number: 384
Temperature: 1.050000
Total energy: -554.457319 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.457319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.544050 (E_RNA)
where:
Base-Base interactions energy: -396.943
where: short stacking energy: -159.741
Base-Backbone interact. energy: -0.001
local terms energy: -157.600740
where:
bonds (distance) C4'-P energy: -22.390
bonds (distance) P-C4' energy: -27.580
flat angles C4'-P-C4' energy: -34.751
flat angles P-C4'-P energy: -25.013
tors. eta vs tors. theta energy: -47.867
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: 10
=====================================
Write number: 384
Temperature: 1.100000
Total energy: -535.344780 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.344780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.144384 (E_RNA)
where:
Base-Base interactions energy: -369.277
where: short stacking energy: -143.861
Base-Backbone interact. energy: -0.579
local terms energy: -166.520268
where:
bonds (distance) C4'-P energy: -27.669
bonds (distance) P-C4' energy: -29.932
flat angles C4'-P-C4' energy: -34.612
flat angles P-C4'-P energy: -26.835
tors. eta vs tors. theta energy: -47.473
Dist. restrs. and SS energy: 0.800 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.233 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 384
Temperature: 1.150000
Total energy: -512.437806 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.437806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.838456 (E_RNA)
where:
Base-Base interactions energy: -375.891
where: short stacking energy: -142.181
Base-Backbone interact. energy: -0.225
local terms energy: -136.721988
where:
bonds (distance) C4'-P energy: -12.363
bonds (distance) P-C4' energy: -24.657
flat angles C4'-P-C4' energy: -32.270
flat angles P-C4'-P energy: -22.846
tors. eta vs tors. theta energy: -44.586
Dist. restrs. and SS energy: 0.401 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 384
Temperature: 1.200000
Total energy: -519.262620 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.262620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.446561 (E_RNA)
where:
Base-Base interactions energy: -372.146
where: short stacking energy: -144.461
Base-Backbone interact. energy: -0.010
local terms energy: -147.290535
where:
bonds (distance) C4'-P energy: -25.789
bonds (distance) P-C4' energy: -26.982
flat angles C4'-P-C4' energy: -30.305
flat angles P-C4'-P energy: -18.396
tors. eta vs tors. theta energy: -45.819
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: 2
=====================================
Write number: 384
Temperature: 1.250000
Total energy: -506.619853 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.619853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.282336 (E_RNA)
where:
Base-Base interactions energy: -371.252
where: short stacking energy: -149.984
Base-Backbone interact. energy: -0.027
local terms energy: -136.003437
where:
bonds (distance) C4'-P energy: -18.634
bonds (distance) P-C4' energy: -21.683
flat angles C4'-P-C4' energy: -27.487
flat angles P-C4'-P energy: -20.478
tors. eta vs tors. theta energy: -47.722
Dist. restrs. and SS energy: 0.662 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 384
Temperature: 1.300000
Total energy: -504.440967 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.440967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.458111 (E_RNA)
where:
Base-Base interactions energy: -365.375
where: short stacking energy: -146.104
Base-Backbone interact. energy: -0.116
local terms energy: -140.078494
where:
bonds (distance) C4'-P energy: -19.670
bonds (distance) P-C4' energy: -28.829
flat angles C4'-P-C4' energy: -30.465
flat angles P-C4'-P energy: -15.179
tors. eta vs tors. theta energy: -45.936
Dist. restrs. and SS energy: 1.017 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.112 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 384
Temperature: 1.350000
Total energy: -395.966533 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -395.966533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -401.185399 (E_RNA)
where:
Base-Base interactions energy: -288.543
where: short stacking energy: -107.541
Base-Backbone interact. energy: 0.652
local terms energy: -113.294829
where:
bonds (distance) C4'-P energy: -25.142
bonds (distance) P-C4' energy: -18.882
flat angles C4'-P-C4' energy: -21.581
flat angles P-C4'-P energy: -20.532
tors. eta vs tors. theta energy: -27.158
Dist. restrs. and SS energy: 5.219 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 385
Temperature: 0.900000
Total energy: -560.205022 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.205022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.565854 (E_RNA)
where:
Base-Base interactions energy: -394.371
where: short stacking energy: -160.812
Base-Backbone interact. energy: -0.240
local terms energy: -165.954504
where:
bonds (distance) C4'-P energy: -27.243
bonds (distance) P-C4' energy: -27.887
flat angles C4'-P-C4' energy: -35.544
flat angles P-C4'-P energy: -26.521
tors. eta vs tors. theta energy: -48.759
Dist. restrs. and SS energy: 0.361 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 385
Temperature: 0.950000
Total energy: -551.552118 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.552118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.649965 (E_RNA)
where:
Base-Base interactions energy: -393.999
where: short stacking energy: -154.704
Base-Backbone interact. energy: -0.005
local terms energy: -157.646141
where:
bonds (distance) C4'-P energy: -21.632
bonds (distance) P-C4' energy: -33.418
flat angles C4'-P-C4' energy: -29.716
flat angles P-C4'-P energy: -25.871
tors. eta vs tors. theta energy: -47.010
Dist. restrs. and SS energy: 0.098 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 385
Temperature: 1.000000
Total energy: -542.196974 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.196974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.375484 (E_RNA)
where:
Base-Base interactions energy: -385.148
where: short stacking energy: -152.266
Base-Backbone interact. energy: -0.110
local terms energy: -157.117555
where:
bonds (distance) C4'-P energy: -26.586
bonds (distance) P-C4' energy: -32.131
flat angles C4'-P-C4' energy: -34.492
flat angles P-C4'-P energy: -19.478
tors. eta vs tors. theta energy: -44.430
Dist. restrs. and SS energy: 0.179 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 385
Temperature: 1.050000
Total energy: -540.413627 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.413627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.493950 (E_RNA)
where:
Base-Base interactions energy: -383.328
where: short stacking energy: -151.251
Base-Backbone interact. energy: -0.046
local terms energy: -157.119701
where:
bonds (distance) C4'-P energy: -28.087
bonds (distance) P-C4' energy: -30.066
flat angles C4'-P-C4' energy: -31.332
flat angles P-C4'-P energy: -22.125
tors. eta vs tors. theta energy: -45.509
Dist. restrs. and SS energy: 0.080 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 385
Temperature: 1.100000
Total energy: -530.550010 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.550010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.672733 (E_RNA)
where:
Base-Base interactions energy: -385.341
where: short stacking energy: -149.769
Base-Backbone interact. energy: -0.030
local terms energy: -145.302468
where:
bonds (distance) C4'-P energy: -17.728
bonds (distance) P-C4' energy: -26.833
flat angles C4'-P-C4' energy: -32.591
flat angles P-C4'-P energy: -22.493
tors. eta vs tors. theta energy: -45.658
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: 8
=====================================
Write number: 385
Temperature: 1.150000
Total energy: -534.343712 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.343712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.799955 (E_RNA)
where:
Base-Base interactions energy: -378.061
where: short stacking energy: -150.263
Base-Backbone interact. energy: -0.008
local terms energy: -156.730524
where:
bonds (distance) C4'-P energy: -19.089
bonds (distance) P-C4' energy: -29.143
flat angles C4'-P-C4' energy: -33.981
flat angles P-C4'-P energy: -25.144
tors. eta vs tors. theta energy: -49.373
Dist. restrs. and SS energy: 0.456 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 385
Temperature: 1.200000
Total energy: -520.690631 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.690631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.791152 (E_RNA)
where:
Base-Base interactions energy: -375.087
where: short stacking energy: -146.773
Base-Backbone interact. energy: -0.036
local terms energy: -146.200903
where:
bonds (distance) C4'-P energy: -22.596
bonds (distance) P-C4' energy: -25.153
flat angles C4'-P-C4' energy: -29.520
flat angles P-C4'-P energy: -24.910
tors. eta vs tors. theta energy: -44.022
Dist. restrs. and SS energy: 0.101 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.534 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 385
Temperature: 1.250000
Total energy: -496.025342 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -496.025342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -496.294886 (E_RNA)
where:
Base-Base interactions energy: -359.501
where: short stacking energy: -135.249
Base-Backbone interact. energy: -0.004
local terms energy: -136.789926
where:
bonds (distance) C4'-P energy: -24.657
bonds (distance) P-C4' energy: -22.761
flat angles C4'-P-C4' energy: -29.740
flat angles P-C4'-P energy: -14.283
tors. eta vs tors. theta energy: -45.348
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: 2
=====================================
Write number: 385
Temperature: 1.300000
Total energy: -502.234367 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.234367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.600968 (E_RNA)
where:
Base-Base interactions energy: -376.097
where: short stacking energy: -145.020
Base-Backbone interact. energy: -0.005
local terms energy: -126.498820
where:
bonds (distance) C4'-P energy: -13.383
bonds (distance) P-C4' energy: -15.417
flat angles C4'-P-C4' energy: -33.167
flat angles P-C4'-P energy: -17.806
tors. eta vs tors. theta energy: -46.726
Dist. restrs. and SS energy: 0.367 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 385
Temperature: 1.350000
Total energy: -377.928463 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -377.928463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -384.172636 (E_RNA)
where:
Base-Base interactions energy: -274.790
where: short stacking energy: -106.977
Base-Backbone interact. energy: -0.741
local terms energy: -108.642040
where:
bonds (distance) C4'-P energy: -11.710
bonds (distance) P-C4' energy: -26.643
flat angles C4'-P-C4' energy: -30.440
flat angles P-C4'-P energy: -16.540
tors. eta vs tors. theta energy: -23.308
Dist. restrs. and SS energy: 6.244 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 386
Temperature: 0.900000
Total energy: -565.080937 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.080937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.209984 (E_RNA)
where:
Base-Base interactions energy: -398.201
where: short stacking energy: -157.248
Base-Backbone interact. energy: -0.001
local terms energy: -167.007770
where:
bonds (distance) C4'-P energy: -32.622
bonds (distance) P-C4' energy: -34.117
flat angles C4'-P-C4' energy: -27.294
flat angles P-C4'-P energy: -23.415
tors. eta vs tors. theta energy: -49.559
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: 7
=====================================
Write number: 386
Temperature: 0.950000
Total energy: -560.572608 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.572608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.650059 (E_RNA)
where:
Base-Base interactions energy: -397.576
where: short stacking energy: -155.500
Base-Backbone interact. energy: -0.002
local terms energy: -163.071626
where:
bonds (distance) C4'-P energy: -22.959
bonds (distance) P-C4' energy: -32.235
flat angles C4'-P-C4' energy: -32.941
flat angles P-C4'-P energy: -25.175
tors. eta vs tors. theta energy: -49.762
Dist. restrs. and SS energy: 0.077 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 386
Temperature: 1.000000
Total energy: -535.513445 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.513445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.529739 (E_RNA)
where:
Base-Base interactions energy: -381.841
where: short stacking energy: -143.455
Base-Backbone interact. energy: 1.555
local terms energy: -155.243553
where:
bonds (distance) C4'-P energy: -21.419
bonds (distance) P-C4' energy: -28.233
flat angles C4'-P-C4' energy: -30.120
flat angles P-C4'-P energy: -27.617
tors. eta vs tors. theta energy: -47.855
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: 4, replica: 9
=====================================
Write number: 386
Temperature: 1.050000
Total energy: -544.927240 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.927240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.270850 (E_RNA)
where:
Base-Base interactions energy: -390.228
where: short stacking energy: -148.615
Base-Backbone interact. energy: -0.012
local terms energy: -155.030668
where:
bonds (distance) C4'-P energy: -24.060
bonds (distance) P-C4' energy: -27.178
flat angles C4'-P-C4' energy: -33.570
flat angles P-C4'-P energy: -22.320
tors. eta vs tors. theta energy: -47.903
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: 10
=====================================
Write number: 386
Temperature: 1.100000
Total energy: -525.943615 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.943615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.423358 (E_RNA)
where:
Base-Base interactions energy: -379.134
where: short stacking energy: -151.728
Base-Backbone interact. energy: -0.003
local terms energy: -147.286205
where:
bonds (distance) C4'-P energy: -26.205
bonds (distance) P-C4' energy: -29.532
flat angles C4'-P-C4' energy: -26.579
flat angles P-C4'-P energy: -18.036
tors. eta vs tors. theta energy: -46.934
Dist. restrs. and SS energy: 0.480 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 386
Temperature: 1.150000
Total energy: -535.220029 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.220029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.862783 (E_RNA)
where:
Base-Base interactions energy: -387.311
where: short stacking energy: -156.697
Base-Backbone interact. energy: -0.002
local terms energy: -148.550036
where:
bonds (distance) C4'-P energy: -29.381
bonds (distance) P-C4' energy: -16.934
flat angles C4'-P-C4' energy: -29.885
flat angles P-C4'-P energy: -24.180
tors. eta vs tors. theta energy: -48.170
Dist. restrs. and SS energy: 0.643 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 386
Temperature: 1.200000
Total energy: -510.927359 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.927359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.197653 (E_RNA)
where:
Base-Base interactions energy: -376.243
where: short stacking energy: -145.616
Base-Backbone interact. energy: 0.281
local terms energy: -135.236181
where:
bonds (distance) C4'-P energy: -15.732
bonds (distance) P-C4' energy: -24.568
flat angles C4'-P-C4' energy: -32.342
flat angles P-C4'-P energy: -21.394
tors. eta vs tors. theta energy: -41.200
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: 386
Temperature: 1.250000
Total energy: -508.732829 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.732829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.064591 (E_RNA)
where:
Base-Base interactions energy: -364.903
where: short stacking energy: -144.770
Base-Backbone interact. energy: -0.054
local terms energy: -144.807670
where:
bonds (distance) C4'-P energy: -28.716
bonds (distance) P-C4' energy: -29.634
flat angles C4'-P-C4' energy: -25.896
flat angles P-C4'-P energy: -16.959
tors. eta vs tors. theta energy: -43.603
Dist. restrs. and SS energy: 0.332 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.699 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 386
Temperature: 1.300000
Total energy: -488.243452 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -488.243452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -488.891754 (E_RNA)
where:
Base-Base interactions energy: -350.590
where: short stacking energy: -132.861
Base-Backbone interact. energy: -0.002
local terms energy: -138.299770
where:
bonds (distance) C4'-P energy: -26.160
bonds (distance) P-C4' energy: -19.750
flat angles C4'-P-C4' energy: -27.309
flat angles P-C4'-P energy: -19.980
tors. eta vs tors. theta energy: -45.101
Dist. restrs. and SS energy: 0.648 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 386
Temperature: 1.350000
Total energy: -377.081764 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -377.081764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -382.284488 (E_RNA)
where:
Base-Base interactions energy: -271.218
where: short stacking energy: -93.825
Base-Backbone interact. energy: -0.172
local terms energy: -110.894812
where:
bonds (distance) C4'-P energy: -23.324
bonds (distance) P-C4' energy: -27.036
flat angles C4'-P-C4' energy: -19.971
flat angles P-C4'-P energy: -19.041
tors. eta vs tors. theta energy: -21.522
Dist. restrs. and SS energy: 5.203 (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: 4
=====================================
Write number: 387
Temperature: 0.900000
Total energy: -562.552062 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.552062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.552726 (E_RNA)
where:
Base-Base interactions energy: -400.193
where: short stacking energy: -156.459
Base-Backbone interact. energy: -0.002
local terms energy: -162.872964
where:
bonds (distance) C4'-P energy: -26.036
bonds (distance) P-C4' energy: -30.090
flat angles C4'-P-C4' energy: -31.316
flat angles P-C4'-P energy: -27.400
tors. eta vs tors. theta energy: -48.031
Dist. restrs. and SS energy: 0.001 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.515 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 387
Temperature: 0.950000
Total energy: -555.932683 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.932683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.285172 (E_RNA)
where:
Base-Base interactions energy: -393.574
where: short stacking energy: -157.833
Base-Backbone interact. energy: -0.124
local terms energy: -162.586858
where:
bonds (distance) C4'-P energy: -29.936
bonds (distance) P-C4' energy: -23.647
flat angles C4'-P-C4' energy: -34.689
flat angles P-C4'-P energy: -24.206
tors. eta vs tors. theta energy: -50.108
Dist. restrs. and SS energy: 0.352 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 387
Temperature: 1.000000
Total energy: -541.093118 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.093118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.505121 (E_RNA)
where:
Base-Base interactions energy: -392.269
where: short stacking energy: -151.937
Base-Backbone interact. energy: -0.242
local terms energy: -148.993871
where:
bonds (distance) C4'-P energy: -18.436
bonds (distance) P-C4' energy: -29.947
flat angles C4'-P-C4' energy: -33.810
flat angles P-C4'-P energy: -20.877
tors. eta vs tors. theta energy: -45.924
Dist. restrs. and SS energy: 0.412 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 387
Temperature: 1.050000
Total energy: -547.189046 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.189046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.568618 (E_RNA)
where:
Base-Base interactions energy: -392.104
where: short stacking energy: -153.397
Base-Backbone interact. energy: -0.144
local terms energy: -155.320505
where:
bonds (distance) C4'-P energy: -27.041
bonds (distance) P-C4' energy: -24.670
flat angles C4'-P-C4' energy: -31.747
flat angles P-C4'-P energy: -22.612
tors. eta vs tors. theta energy: -49.250
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: 10
=====================================
Write number: 387
Temperature: 1.100000
Total energy: -535.168772 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.168772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.346590 (E_RNA)
where:
Base-Base interactions energy: -386.401
where: short stacking energy: -147.568
Base-Backbone interact. energy: 2.154
local terms energy: -151.099045
where:
bonds (distance) C4'-P energy: -28.909
bonds (distance) P-C4' energy: -27.181
flat angles C4'-P-C4' energy: -30.860
flat angles P-C4'-P energy: -19.669
tors. eta vs tors. theta energy: -44.481
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: 5
=====================================
Write number: 387
Temperature: 1.150000
Total energy: -526.682456 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.682456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.943582 (E_RNA)
where:
Base-Base interactions energy: -379.076
where: short stacking energy: -147.661
Base-Backbone interact. energy: -0.006
local terms energy: -147.861675
where:
bonds (distance) C4'-P energy: -27.073
bonds (distance) P-C4' energy: -18.992
flat angles C4'-P-C4' energy: -32.801
flat angles P-C4'-P energy: -20.885
tors. eta vs tors. theta energy: -48.111
Dist. restrs. and SS energy: 0.261 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 387
Temperature: 1.200000
Total energy: -522.248622 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.248622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.703676 (E_RNA)
where:
Base-Base interactions energy: -371.999
where: short stacking energy: -141.365
Base-Backbone interact. energy: -0.008
local terms energy: -150.696257
where:
bonds (distance) C4'-P energy: -21.150
bonds (distance) P-C4' energy: -27.528
flat angles C4'-P-C4' energy: -29.836
flat angles P-C4'-P energy: -24.994
tors. eta vs tors. theta energy: -47.188
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: 2
=====================================
Write number: 387
Temperature: 1.250000
Total energy: -511.834070 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.834070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.725026 (E_RNA)
where:
Base-Base interactions energy: -372.077
where: short stacking energy: -146.125
Base-Backbone interact. energy: -0.043
local terms energy: -140.820087
where:
bonds (distance) C4'-P energy: -20.542
bonds (distance) P-C4' energy: -27.112
flat angles C4'-P-C4' energy: -28.562
flat angles P-C4'-P energy: -19.283
tors. eta vs tors. theta energy: -45.321
Dist. restrs. and SS energy: 0.891 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.215 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 387
Temperature: 1.300000
Total energy: -495.250174 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -495.250174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -495.851708 (E_RNA)
where:
Base-Base interactions energy: -365.893
where: short stacking energy: -135.938
Base-Backbone interact. energy: 0.990
local terms energy: -131.991372
where:
bonds (distance) C4'-P energy: -25.084
bonds (distance) P-C4' energy: -13.901
flat angles C4'-P-C4' energy: -29.777
flat angles P-C4'-P energy: -21.638
tors. eta vs tors. theta energy: -41.591
Dist. restrs. and SS energy: 0.602 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.042 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 387
Temperature: 1.350000
Total energy: -388.895358 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -388.895358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -390.172247 (E_RNA)
where:
Base-Base interactions energy: -288.576
where: short stacking energy: -95.076
Base-Backbone interact. energy: 2.834
local terms energy: -104.430711
where:
bonds (distance) C4'-P energy: -25.540
bonds (distance) P-C4' energy: -15.735
flat angles C4'-P-C4' energy: -22.723
flat angles P-C4'-P energy: -13.338
tors. eta vs tors. theta energy: -27.095
Dist. restrs. and SS energy: 1.277 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 388
Temperature: 0.900000
Total energy: -570.061115 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -570.061115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -570.144793 (E_RNA)
where:
Base-Base interactions energy: -403.728
where: short stacking energy: -161.056
Base-Backbone interact. energy: -0.000
local terms energy: -166.416064
where:
bonds (distance) C4'-P energy: -27.503
bonds (distance) P-C4' energy: -34.240
flat angles C4'-P-C4' energy: -30.248
flat angles P-C4'-P energy: -25.562
tors. eta vs tors. theta energy: -48.863
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: 2, replica: 4
=====================================
Write number: 388
Temperature: 0.950000
Total energy: -563.434676 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.434676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.730610 (E_RNA)
where:
Base-Base interactions energy: -400.730
where: short stacking energy: -161.530
Base-Backbone interact. energy: -0.007
local terms energy: -163.281211
where:
bonds (distance) C4'-P energy: -31.658
bonds (distance) P-C4' energy: -28.937
flat angles C4'-P-C4' energy: -29.638
flat angles P-C4'-P energy: -24.242
tors. eta vs tors. theta energy: -48.806
Dist. restrs. and SS energy: 0.296 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.288 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 388
Temperature: 1.000000
Total energy: -547.433382 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.433382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.937357 (E_RNA)
where:
Base-Base interactions energy: -388.688
where: short stacking energy: -153.364
Base-Backbone interact. energy: -0.002
local terms energy: -159.248014
where:
bonds (distance) C4'-P energy: -26.177
bonds (distance) P-C4' energy: -27.954
flat angles C4'-P-C4' energy: -30.794
flat angles P-C4'-P energy: -25.530
tors. eta vs tors. theta energy: -48.792
Dist. restrs. and SS energy: 0.504 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 388
Temperature: 1.050000
Total energy: -545.528140 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.528140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.944098 (E_RNA)
where:
Base-Base interactions energy: -395.019
where: short stacking energy: -158.183
Base-Backbone interact. energy: -0.006
local terms energy: -150.918732
where:
bonds (distance) C4'-P energy: -26.965
bonds (distance) P-C4' energy: -24.128
flat angles C4'-P-C4' energy: -25.995
flat angles P-C4'-P energy: -23.801
tors. eta vs tors. theta energy: -50.030
Dist. restrs. and SS energy: 0.416 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 388
Temperature: 1.100000
Total energy: -538.574288 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.574288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.035194 (E_RNA)
where:
Base-Base interactions energy: -383.388
where: short stacking energy: -146.760
Base-Backbone interact. energy: 0.263
local terms energy: -155.910434
where:
bonds (distance) C4'-P energy: -29.406
bonds (distance) P-C4' energy: -24.409
flat angles C4'-P-C4' energy: -31.959
flat angles P-C4'-P energy: -21.987
tors. eta vs tors. theta energy: -48.150
Dist. restrs. and SS energy: 0.461 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 388
Temperature: 1.150000
Total energy: -526.809138 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.809138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.232869 (E_RNA)
where:
Base-Base interactions energy: -374.444
where: short stacking energy: -144.335
Base-Backbone interact. energy: -0.005
local terms energy: -152.783341
where:
bonds (distance) C4'-P energy: -21.761
bonds (distance) P-C4' energy: -30.648
flat angles C4'-P-C4' energy: -34.230
flat angles P-C4'-P energy: -22.328
tors. eta vs tors. theta energy: -43.815
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: 388
Temperature: 1.200000
Total energy: -522.932233 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.932233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.148006 (E_RNA)
where:
Base-Base interactions energy: -376.768
where: short stacking energy: -143.183
Base-Backbone interact. energy: 0.576
local terms energy: -146.956643
where:
bonds (distance) C4'-P energy: -26.077
bonds (distance) P-C4' energy: -26.317
flat angles C4'-P-C4' energy: -26.729
flat angles P-C4'-P energy: -22.144
tors. eta vs tors. theta energy: -45.690
Dist. restrs. and SS energy: 0.216 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 388
Temperature: 1.250000
Total energy: -496.106166 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -496.106166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -496.691731 (E_RNA)
where:
Base-Base interactions energy: -354.162
where: short stacking energy: -137.493
Base-Backbone interact. energy: -0.207
local terms energy: -142.322791
where:
bonds (distance) C4'-P energy: -27.110
bonds (distance) P-C4' energy: -22.347
flat angles C4'-P-C4' energy: -28.777
flat angles P-C4'-P energy: -22.869
tors. eta vs tors. theta energy: -41.219
Dist. restrs. and SS energy: 0.586 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 388
Temperature: 1.300000
Total energy: -488.075856 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -488.075856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -488.628411 (E_RNA)
where:
Base-Base interactions energy: -363.109
where: short stacking energy: -135.695
Base-Backbone interact. energy: -0.164
local terms energy: -127.856168
where:
bonds (distance) C4'-P energy: -15.172
bonds (distance) P-C4' energy: -16.233
flat angles C4'-P-C4' energy: -30.421
flat angles P-C4'-P energy: -18.428
tors. eta vs tors. theta energy: -47.602
Dist. restrs. and SS energy: 0.553 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.500 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 388
Temperature: 1.350000
Total energy: -349.130235 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -349.130235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -358.866935 (E_RNA)
where:
Base-Base interactions energy: -255.539
where: short stacking energy: -91.056
Base-Backbone interact. energy: 0.057
local terms energy: -103.385669
where:
bonds (distance) C4'-P energy: -22.761
bonds (distance) P-C4' energy: -18.868
flat angles C4'-P-C4' energy: -18.621
flat angles P-C4'-P energy: -14.378
tors. eta vs tors. theta energy: -28.758
Dist. restrs. and SS energy: 9.737 (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: 7
=====================================
Write number: 389
Temperature: 0.900000
Total energy: -570.769701 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -570.769701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -570.825159 (E_RNA)
where:
Base-Base interactions energy: -404.644
where: short stacking energy: -154.191
Base-Backbone interact. energy: -0.025
local terms energy: -166.352605
where:
bonds (distance) C4'-P energy: -25.171
bonds (distance) P-C4' energy: -32.162
flat angles C4'-P-C4' energy: -35.293
flat angles P-C4'-P energy: -26.763
tors. eta vs tors. theta energy: -46.964
Dist. restrs. and SS energy: 0.055 (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: 9
=====================================
Write number: 389
Temperature: 0.950000
Total energy: -552.651375 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.651375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.940514 (E_RNA)
where:
Base-Base interactions energy: -388.677
where: short stacking energy: -151.221
Base-Backbone interact. energy: -0.001
local terms energy: -164.262285
where:
bonds (distance) C4'-P energy: -25.965
bonds (distance) P-C4' energy: -31.156
flat angles C4'-P-C4' energy: -33.077
flat angles P-C4'-P energy: -24.261
tors. eta vs tors. theta energy: -49.803
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: 389
Temperature: 1.000000
Total energy: -553.147105 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.147105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.311771 (E_RNA)
where:
Base-Base interactions energy: -397.785
where: short stacking energy: -158.609
Base-Backbone interact. energy: -0.002
local terms energy: -155.861485
where:
bonds (distance) C4'-P energy: -28.798
bonds (distance) P-C4' energy: -25.395
flat angles C4'-P-C4' energy: -29.366
flat angles P-C4'-P energy: -23.789
tors. eta vs tors. theta energy: -48.513
Dist. restrs. and SS energy: 0.165 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.336 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 389
Temperature: 1.050000
Total energy: -531.963711 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.963711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.144507 (E_RNA)
where:
Base-Base interactions energy: -379.905
where: short stacking energy: -144.310
Base-Backbone interact. energy: -0.048
local terms energy: -152.191561
where:
bonds (distance) C4'-P energy: -26.913
bonds (distance) P-C4' energy: -24.580
flat angles C4'-P-C4' energy: -33.656
flat angles P-C4'-P energy: -21.320
tors. eta vs tors. theta energy: -45.723
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: 5, replica: 6
=====================================
Write number: 389
Temperature: 1.100000
Total energy: -527.585768 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.585768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.863022 (E_RNA)
where:
Base-Base interactions energy: -383.940
where: short stacking energy: -149.742
Base-Backbone interact. energy: -0.296
local terms energy: -143.626947
where:
bonds (distance) C4'-P energy: -20.028
bonds (distance) P-C4' energy: -24.485
flat angles C4'-P-C4' energy: -29.216
flat angles P-C4'-P energy: -26.215
tors. eta vs tors. theta energy: -43.682
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: 2
=====================================
Write number: 389
Temperature: 1.150000
Total energy: -525.861853 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.861853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.325067 (E_RNA)
where:
Base-Base interactions energy: -380.930
where: short stacking energy: -144.324
Base-Backbone interact. energy: -0.334
local terms energy: -145.061540
where:
bonds (distance) C4'-P energy: -22.861
bonds (distance) P-C4' energy: -27.904
flat angles C4'-P-C4' energy: -29.088
flat angles P-C4'-P energy: -21.465
tors. eta vs tors. theta energy: -43.743
Dist. restrs. and SS energy: 0.463 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 389
Temperature: 1.200000
Total energy: -521.104031 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.104031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.366394 (E_RNA)
where:
Base-Base interactions energy: -382.185
where: short stacking energy: -151.885
Base-Backbone interact. energy: -0.007
local terms energy: -139.174203
where:
bonds (distance) C4'-P energy: -21.657
bonds (distance) P-C4' energy: -22.837
flat angles C4'-P-C4' energy: -27.448
flat angles P-C4'-P energy: -19.947
tors. eta vs tors. theta energy: -47.286
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: 389
Temperature: 1.250000
Total energy: -505.403178 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.403178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.102797 (E_RNA)
where:
Base-Base interactions energy: -361.017
where: short stacking energy: -137.142
Base-Backbone interact. energy: -0.470
local terms energy: -146.911618
where:
bonds (distance) C4'-P energy: -27.667
bonds (distance) P-C4' energy: -24.554
flat angles C4'-P-C4' energy: -32.448
flat angles P-C4'-P energy: -20.943
tors. eta vs tors. theta energy: -41.300
Dist. restrs. and SS energy: 0.700 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.296 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 389
Temperature: 1.300000
Total energy: -504.854618 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.854618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.054330 (E_RNA)
where:
Base-Base interactions energy: -369.180
where: short stacking energy: -146.726
Base-Backbone interact. energy: -0.006
local terms energy: -135.869197
where:
bonds (distance) C4'-P energy: -28.768
bonds (distance) P-C4' energy: -13.391
flat angles C4'-P-C4' energy: -25.573
flat angles P-C4'-P energy: -22.866
tors. eta vs tors. theta energy: -45.272
Dist. restrs. and SS energy: 0.200 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 389
Temperature: 1.350000
Total energy: -338.430893 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -338.430893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -343.710524 (E_RNA)
where:
Base-Base interactions energy: -239.218
where: short stacking energy: -86.691
Base-Backbone interact. energy: 8.104
local terms energy: -112.597041
where:
bonds (distance) C4'-P energy: -28.102
bonds (distance) P-C4' energy: -26.903
flat angles C4'-P-C4' energy: -25.208
flat angles P-C4'-P energy: -11.679
tors. eta vs tors. theta energy: -20.705
Dist. restrs. and SS energy: 5.280 (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: 9
=====================================
Write number: 390
Temperature: 0.900000
Total energy: -562.965115 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.965115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.558275 (E_RNA)
where:
Base-Base interactions energy: -397.076
where: short stacking energy: -163.379
Base-Backbone interact. energy: -0.088
local terms energy: -167.423498
where:
bonds (distance) C4'-P energy: -30.860
bonds (distance) P-C4' energy: -33.075
flat angles C4'-P-C4' energy: -31.762
flat angles P-C4'-P energy: -24.017
tors. eta vs tors. theta energy: -47.710
Dist. restrs. and SS energy: 0.593 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.029 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 390
Temperature: 0.950000
Total energy: -569.341102 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -569.341102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -569.669144 (E_RNA)
where:
Base-Base interactions energy: -402.354
where: short stacking energy: -163.818
Base-Backbone interact. energy: -0.001
local terms energy: -168.812901
where:
bonds (distance) C4'-P energy: -31.484
bonds (distance) P-C4' energy: -28.149
flat angles C4'-P-C4' energy: -34.429
flat angles P-C4'-P energy: -22.299
tors. eta vs tors. theta energy: -52.452
Dist. restrs. and SS energy: 0.328 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.499 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 390
Temperature: 1.000000
Total energy: -549.232971 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.232971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.696588 (E_RNA)
where:
Base-Base interactions energy: -393.066
where: short stacking energy: -151.723
Base-Backbone interact. energy: -0.002
local terms energy: -156.628748
where:
bonds (distance) C4'-P energy: -30.461
bonds (distance) P-C4' energy: -25.037
flat angles C4'-P-C4' energy: -31.484
flat angles P-C4'-P energy: -22.509
tors. eta vs tors. theta energy: -47.137
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: 390
Temperature: 1.050000
Total energy: -546.729228 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.729228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.947262 (E_RNA)
where:
Base-Base interactions energy: -384.362
where: short stacking energy: -149.678
Base-Backbone interact. energy: -0.188
local terms energy: -163.325483
where:
bonds (distance) C4'-P energy: -24.236
bonds (distance) P-C4' energy: -31.054
flat angles C4'-P-C4' energy: -33.455
flat angles P-C4'-P energy: -24.853
tors. eta vs tors. theta energy: -49.727
Dist. restrs. and SS energy: 0.218 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.928 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 390
Temperature: 1.100000
Total energy: -528.339582 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.339582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.598422 (E_RNA)
where:
Base-Base interactions energy: -384.115
where: short stacking energy: -153.002
Base-Backbone interact. energy: -0.508
local terms energy: -143.974583
where:
bonds (distance) C4'-P energy: -18.804
bonds (distance) P-C4' energy: -22.944
flat angles C4'-P-C4' energy: -32.067
flat angles P-C4'-P energy: -23.955
tors. eta vs tors. theta energy: -46.206
Dist. restrs. and SS energy: 0.259 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 390
Temperature: 1.150000
Total energy: -517.785882 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.785882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.055209 (E_RNA)
where:
Base-Base interactions energy: -384.402
where: short stacking energy: -149.750
Base-Backbone interact. energy: -0.001
local terms energy: -134.365324
where:
bonds (distance) C4'-P energy: -11.628
bonds (distance) P-C4' energy: -19.712
flat angles C4'-P-C4' energy: -31.491
flat angles P-C4'-P energy: -24.080
tors. eta vs tors. theta energy: -47.455
Dist. restrs. and SS energy: 0.269 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.713 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 390
Temperature: 1.200000
Total energy: -506.958457 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.958457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.151977 (E_RNA)
where:
Base-Base interactions energy: -373.115
where: short stacking energy: -145.379
Base-Backbone interact. energy: -0.011
local terms energy: -137.967803
where:
bonds (distance) C4'-P energy: -20.758
bonds (distance) P-C4' energy: -28.488
flat angles C4'-P-C4' energy: -25.981
flat angles P-C4'-P energy: -17.792
tors. eta vs tors. theta energy: -44.949
Dist. restrs. and SS energy: 0.194 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.943 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 390
Temperature: 1.250000
Total energy: -514.479424 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.479424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.102329 (E_RNA)
where:
Base-Base interactions energy: -376.293
where: short stacking energy: -149.572
Base-Backbone interact. energy: -0.772
local terms energy: -138.037515
where:
bonds (distance) C4'-P energy: -21.983
bonds (distance) P-C4' energy: -20.453
flat angles C4'-P-C4' energy: -29.886
flat angles P-C4'-P energy: -16.360
tors. eta vs tors. theta energy: -49.355
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: 9, replica: 8
=====================================
Write number: 390
Temperature: 1.300000
Total energy: -497.477526 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -497.477526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -498.386069 (E_RNA)
where:
Base-Base interactions energy: -361.782
where: short stacking energy: -143.737
Base-Backbone interact. energy: -0.001
local terms energy: -136.603051
where:
bonds (distance) C4'-P energy: -17.920
bonds (distance) P-C4' energy: -20.052
flat angles C4'-P-C4' energy: -30.006
flat angles P-C4'-P energy: -22.501
tors. eta vs tors. theta energy: -46.124
Dist. restrs. and SS energy: 0.909 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 390
Temperature: 1.350000
Total energy: -315.501386 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -315.501386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -326.367350 (E_RNA)
where:
Base-Base interactions energy: -233.380
where: short stacking energy: -82.602
Base-Backbone interact. energy: -0.367
local terms energy: -92.619968
where:
bonds (distance) C4'-P energy: -24.131
bonds (distance) P-C4' energy: -26.370
flat angles C4'-P-C4' energy: -19.018
flat angles P-C4'-P energy: -9.377
tors. eta vs tors. theta energy: -13.724
Dist. restrs. and SS energy: 10.866 (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: 9
=====================================
Write number: 391
Temperature: 0.900000
Total energy: -573.250689 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -573.250689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -573.390535 (E_RNA)
where:
Base-Base interactions energy: -404.149
where: short stacking energy: -160.883
Base-Backbone interact. energy: -0.002
local terms energy: -169.240091
where:
bonds (distance) C4'-P energy: -30.399
bonds (distance) P-C4' energy: -29.431
flat angles C4'-P-C4' energy: -34.392
flat angles P-C4'-P energy: -27.732
tors. eta vs tors. theta energy: -47.286
Dist. restrs. and SS energy: 0.140 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 391
Temperature: 0.950000
Total energy: -554.699100 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.699100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.903680 (E_RNA)
where:
Base-Base interactions energy: -391.558
where: short stacking energy: -154.736
Base-Backbone interact. energy: -0.050
local terms energy: -163.296063
where:
bonds (distance) C4'-P energy: -25.560
bonds (distance) P-C4' energy: -28.828
flat angles C4'-P-C4' energy: -31.864
flat angles P-C4'-P energy: -26.684
tors. eta vs tors. theta energy: -50.360
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: 7
=====================================
Write number: 391
Temperature: 1.000000
Total energy: -542.523659 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.523659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.762072 (E_RNA)
where:
Base-Base interactions energy: -393.747
where: short stacking energy: -158.969
Base-Backbone interact. energy: -0.488
local terms energy: -148.957483
where:
bonds (distance) C4'-P energy: -22.919
bonds (distance) P-C4' energy: -25.486
flat angles C4'-P-C4' energy: -32.105
flat angles P-C4'-P energy: -18.568
tors. eta vs tors. theta energy: -49.880
Dist. restrs. and SS energy: 0.238 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.431 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 391
Temperature: 1.050000
Total energy: -539.431434 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.431434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.661668 (E_RNA)
where:
Base-Base interactions energy: -378.022
where: short stacking energy: -149.043
Base-Backbone interact. energy: -0.024
local terms energy: -161.615261
where:
bonds (distance) C4'-P energy: -26.366
bonds (distance) P-C4' energy: -34.462
flat angles C4'-P-C4' energy: -30.397
flat angles P-C4'-P energy: -23.781
tors. eta vs tors. theta energy: -46.610
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: 2
=====================================
Write number: 391
Temperature: 1.100000
Total energy: -533.415644 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.415644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.880816 (E_RNA)
where:
Base-Base interactions energy: -380.690
where: short stacking energy: -152.303
Base-Backbone interact. energy: -0.003
local terms energy: -153.636123
where:
bonds (distance) C4'-P energy: -24.260
bonds (distance) P-C4' energy: -25.290
flat angles C4'-P-C4' energy: -32.737
flat angles P-C4'-P energy: -21.460
tors. eta vs tors. theta energy: -49.889
Dist. restrs. and SS energy: 0.465 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.449 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 391
Temperature: 1.150000
Total energy: -532.158741 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.158741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.351707 (E_RNA)
where:
Base-Base interactions energy: -378.022
where: short stacking energy: -148.452
Base-Backbone interact. energy: -0.288
local terms energy: -154.041282
where:
bonds (distance) C4'-P energy: -27.667
bonds (distance) P-C4' energy: -22.439
flat angles C4'-P-C4' energy: -29.757
flat angles P-C4'-P energy: -24.264
tors. eta vs tors. theta energy: -49.915
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: 7, replica: 1
=====================================
Write number: 391
Temperature: 1.200000
Total energy: -511.791217 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.791217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.164476 (E_RNA)
where:
Base-Base interactions energy: -366.016
where: short stacking energy: -146.573
Base-Backbone interact. energy: -0.464
local terms energy: -145.684769
where:
bonds (distance) C4'-P energy: -17.488
bonds (distance) P-C4' energy: -25.111
flat angles C4'-P-C4' energy: -30.637
flat angles P-C4'-P energy: -21.539
tors. eta vs tors. theta energy: -50.909
Dist. restrs. and SS energy: 0.373 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 391
Temperature: 1.250000
Total energy: -508.539787 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.539787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.848286 (E_RNA)
where:
Base-Base interactions energy: -372.714
where: short stacking energy: -150.185
Base-Backbone interact. energy: -0.043
local terms energy: -136.091852
where:
bonds (distance) C4'-P energy: -18.058
bonds (distance) P-C4' energy: -27.382
flat angles C4'-P-C4' energy: -29.271
flat angles P-C4'-P energy: -20.042
tors. eta vs tors. theta energy: -41.340
Dist. restrs. and SS energy: 0.308 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 391
Temperature: 1.300000
Total energy: -493.571005 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -493.571005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -493.901708 (E_RNA)
where:
Base-Base interactions energy: -360.969
where: short stacking energy: -139.373
Base-Backbone interact. energy: -0.061
local terms energy: -132.964387
where:
bonds (distance) C4'-P energy: -17.273
bonds (distance) P-C4' energy: -23.746
flat angles C4'-P-C4' energy: -29.793
flat angles P-C4'-P energy: -16.435
tors. eta vs tors. theta energy: -45.717
Dist. restrs. and SS energy: 0.331 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.093 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 391
Temperature: 1.350000
Total energy: -337.611807 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -337.611807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -344.880979 (E_RNA)
where:
Base-Base interactions energy: -237.834
where: short stacking energy: -86.720
Base-Backbone interact. energy: 0.040
local terms energy: -107.087215
where:
bonds (distance) C4'-P energy: -27.898
bonds (distance) P-C4' energy: -24.552
flat angles C4'-P-C4' energy: -20.306
flat angles P-C4'-P energy: -9.487
tors. eta vs tors. theta energy: -24.843
Dist. restrs. and SS energy: 7.269 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 392
Temperature: 0.900000
Total energy: -560.273516 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.273516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.350861 (E_RNA)
where:
Base-Base interactions energy: -399.255
where: short stacking energy: -157.803
Base-Backbone interact. energy: -0.001
local terms energy: -161.095502
where:
bonds (distance) C4'-P energy: -29.183
bonds (distance) P-C4' energy: -27.210
flat angles C4'-P-C4' energy: -28.377
flat angles P-C4'-P energy: -26.421
tors. eta vs tors. theta energy: -49.905
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: 9
=====================================
Write number: 392
Temperature: 0.950000
Total energy: -555.331067 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.331067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.303701 (E_RNA)
where:
Base-Base interactions energy: -384.924
where: short stacking energy: -154.456
Base-Backbone interact. energy: -0.004
local terms energy: -171.375304
where:
bonds (distance) C4'-P energy: -30.561
bonds (distance) P-C4' energy: -33.294
flat angles C4'-P-C4' energy: -33.860
flat angles P-C4'-P energy: -24.204
tors. eta vs tors. theta energy: -49.458
Dist. restrs. and SS energy: 0.973 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 392
Temperature: 1.000000
Total energy: -540.207784 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.207784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.563849 (E_RNA)
where:
Base-Base interactions energy: -385.238
where: short stacking energy: -148.177
Base-Backbone interact. energy: -0.249
local terms energy: -155.076681
where:
bonds (distance) C4'-P energy: -33.186
bonds (distance) P-C4' energy: -23.489
flat angles C4'-P-C4' energy: -28.043
flat angles P-C4'-P energy: -27.491
tors. eta vs tors. theta energy: -42.868
Dist. restrs. and SS energy: 0.356 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 392
Temperature: 1.050000
Total energy: -545.586682 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.586682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.709766 (E_RNA)
where:
Base-Base interactions energy: -388.276
where: short stacking energy: -157.184
Base-Backbone interact. energy: -0.091
local terms energy: -158.040012
where:
bonds (distance) C4'-P energy: -21.919
bonds (distance) P-C4' energy: -32.208
flat angles C4'-P-C4' energy: -34.743
flat angles P-C4'-P energy: -20.134
tors. eta vs tors. theta energy: -49.036
Dist. restrs. and SS energy: 0.123 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.696 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 392
Temperature: 1.100000
Total energy: -531.275883 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.275883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.405589 (E_RNA)
where:
Base-Base interactions energy: -379.086
where: short stacking energy: -151.670
Base-Backbone interact. energy: -0.024
local terms energy: -152.295628
where:
bonds (distance) C4'-P energy: -22.281
bonds (distance) P-C4' energy: -27.704
flat angles C4'-P-C4' energy: -29.743
flat angles P-C4'-P energy: -24.614
tors. eta vs tors. theta energy: -47.954
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: 2
=====================================
Write number: 392
Temperature: 1.150000
Total energy: -530.094183 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.094183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.615035 (E_RNA)
where:
Base-Base interactions energy: -378.791
where: short stacking energy: -151.092
Base-Backbone interact. energy: -0.044
local terms energy: -153.752498
where:
bonds (distance) C4'-P energy: -28.678
bonds (distance) P-C4' energy: -23.063
flat angles C4'-P-C4' energy: -33.965
flat angles P-C4'-P energy: -24.728
tors. eta vs tors. theta energy: -43.319
Dist. restrs. and SS energy: 0.521 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.973 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 392
Temperature: 1.200000
Total energy: -513.273758 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.273758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.452050 (E_RNA)
where:
Base-Base interactions energy: -369.395
where: short stacking energy: -140.483
Base-Backbone interact. energy: -0.013
local terms energy: -145.298863
where:
bonds (distance) C4'-P energy: -27.761
bonds (distance) P-C4' energy: -22.020
flat angles C4'-P-C4' energy: -31.489
flat angles P-C4'-P energy: -21.093
tors. eta vs tors. theta energy: -42.936
Dist. restrs. and SS energy: 0.178 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.255 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 392
Temperature: 1.250000
Total energy: -493.330760 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -493.330760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -493.567879 (E_RNA)
where:
Base-Base interactions energy: -364.222
where: short stacking energy: -139.414
Base-Backbone interact. energy: 0.412
local terms energy: -129.757897
where:
bonds (distance) C4'-P energy: -17.953
bonds (distance) P-C4' energy: -24.887
flat angles C4'-P-C4' energy: -21.416
flat angles P-C4'-P energy: -22.796
tors. eta vs tors. theta energy: -42.706
Dist. restrs. and SS energy: 0.237 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 392
Temperature: 1.300000
Total energy: -508.207209 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.207209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.482883 (E_RNA)
where:
Base-Base interactions energy: -367.567
where: short stacking energy: -142.935
Base-Backbone interact. energy: 1.824
local terms energy: -142.739947
where:
bonds (distance) C4'-P energy: -18.430
bonds (distance) P-C4' energy: -26.979
flat angles C4'-P-C4' energy: -34.339
flat angles P-C4'-P energy: -19.836
tors. eta vs tors. theta energy: -43.156
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: 10, replica: 3
=====================================
Write number: 392
Temperature: 1.350000
Total energy: -360.824823 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -360.824823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -374.172435 (E_RNA)
where:
Base-Base interactions energy: -271.508
where: short stacking energy: -105.330
Base-Backbone interact. energy: -0.063
local terms energy: -102.601641
where:
bonds (distance) C4'-P energy: -13.952
bonds (distance) P-C4' energy: -26.686
flat angles C4'-P-C4' energy: -21.332
flat angles P-C4'-P energy: -13.680
tors. eta vs tors. theta energy: -26.952
Dist. restrs. and SS energy: 13.348 (S_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: 393
Temperature: 0.900000
Total energy: -556.761190 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.761190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.030814 (E_RNA)
where:
Base-Base interactions energy: -400.360
where: short stacking energy: -159.562
Base-Backbone interact. energy: -0.101
local terms energy: -156.574100
where:
bonds (distance) C4'-P energy: -22.220
bonds (distance) P-C4' energy: -28.917
flat angles C4'-P-C4' energy: -33.970
flat angles P-C4'-P energy: -21.352
tors. eta vs tors. theta energy: -50.116
Dist. restrs. and SS energy: 0.270 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.005 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 393
Temperature: 0.950000
Total energy: -556.152187 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.152187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.390878 (E_RNA)
where:
Base-Base interactions energy: -392.422
where: short stacking energy: -155.537
Base-Backbone interact. energy: -0.001
local terms energy: -164.950905
where:
bonds (distance) C4'-P energy: -30.235
bonds (distance) P-C4' energy: -29.924
flat angles C4'-P-C4' energy: -32.867
flat angles P-C4'-P energy: -23.073
tors. eta vs tors. theta energy: -48.852
Dist. restrs. and SS energy: 0.239 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.983 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 393
Temperature: 1.000000
Total energy: -547.039683 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.039683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.654849 (E_RNA)
where:
Base-Base interactions energy: -395.937
where: short stacking energy: -160.783
Base-Backbone interact. energy: -0.004
local terms energy: -151.713659
where:
bonds (distance) C4'-P energy: -26.789
bonds (distance) P-C4' energy: -25.223
flat angles C4'-P-C4' energy: -32.268
flat angles P-C4'-P energy: -18.702
tors. eta vs tors. theta energy: -48.732
Dist. restrs. and SS energy: 0.615 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 393
Temperature: 1.050000
Total energy: -541.768976 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.768976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.014515 (E_RNA)
where:
Base-Base interactions energy: -386.844
where: short stacking energy: -150.741
Base-Backbone interact. energy: -0.001
local terms energy: -155.169646
where:
bonds (distance) C4'-P energy: -24.297
bonds (distance) P-C4' energy: -29.531
flat angles C4'-P-C4' energy: -32.336
flat angles P-C4'-P energy: -22.458
tors. eta vs tors. theta energy: -46.548
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: 393
Temperature: 1.100000
Total energy: -545.913084 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.913084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.151211 (E_RNA)
where:
Base-Base interactions energy: -382.251
where: short stacking energy: -150.145
Base-Backbone interact. energy: -0.004
local terms energy: -163.895588
where:
bonds (distance) C4'-P energy: -33.724
bonds (distance) P-C4' energy: -25.519
flat angles C4'-P-C4' energy: -32.060
flat angles P-C4'-P energy: -23.854
tors. eta vs tors. theta energy: -48.739
Dist. restrs. and SS energy: 0.238 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 393
Temperature: 1.150000
Total energy: -512.220987 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.220987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.580066 (E_RNA)
where:
Base-Base interactions energy: -377.955
where: short stacking energy: -148.196
Base-Backbone interact. energy: -0.270
local terms energy: -134.355271
where:
bonds (distance) C4'-P energy: -22.822
bonds (distance) P-C4' energy: -23.315
flat angles C4'-P-C4' energy: -32.492
flat angles P-C4'-P energy: -13.348
tors. eta vs tors. theta energy: -42.378
Dist. restrs. and SS energy: 0.359 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 393
Temperature: 1.200000
Total energy: -518.387665 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.387665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.693272 (E_RNA)
where:
Base-Base interactions energy: -376.858
where: short stacking energy: -144.947
Base-Backbone interact. energy: -0.006
local terms energy: -142.636227
where:
bonds (distance) C4'-P energy: -25.455
bonds (distance) P-C4' energy: -21.514
flat angles C4'-P-C4' energy: -32.017
flat angles P-C4'-P energy: -18.060
tors. eta vs tors. theta energy: -45.590
Dist. restrs. and SS energy: 0.306 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.806 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 393
Temperature: 1.250000
Total energy: -503.063086 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.063086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.685217 (E_RNA)
where:
Base-Base interactions energy: -361.400
where: short stacking energy: -137.353
Base-Backbone interact. energy: -0.088
local terms energy: -142.197050
where:
bonds (distance) C4'-P energy: -28.402
bonds (distance) P-C4' energy: -24.852
flat angles C4'-P-C4' energy: -25.087
flat angles P-C4'-P energy: -22.021
tors. eta vs tors. theta energy: -41.834
Dist. restrs. and SS energy: 0.622 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 393
Temperature: 1.300000
Total energy: -496.351531 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -496.351531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -497.021717 (E_RNA)
where:
Base-Base interactions energy: -354.249
where: short stacking energy: -132.108
Base-Backbone interact. energy: -0.967
local terms energy: -141.805924
where:
bonds (distance) C4'-P energy: -17.408
bonds (distance) P-C4' energy: -27.277
flat angles C4'-P-C4' energy: -27.575
flat angles P-C4'-P energy: -27.063
tors. eta vs tors. theta energy: -42.483
Dist. restrs. and SS energy: 0.670 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 393
Temperature: 1.350000
Total energy: -374.222838 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -374.222838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -382.379805 (E_RNA)
where:
Base-Base interactions energy: -283.705
where: short stacking energy: -112.386
Base-Backbone interact. energy: 2.067
local terms energy: -100.741866
where:
bonds (distance) C4'-P energy: -21.783
bonds (distance) P-C4' energy: -21.170
flat angles C4'-P-C4' energy: -16.529
flat angles P-C4'-P energy: -11.644
tors. eta vs tors. theta energy: -29.615
Dist. restrs. and SS energy: 8.157 (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: 4
=====================================
Write number: 394
Temperature: 0.900000
Total energy: -562.424196 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.424196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.677502 (E_RNA)
where:
Base-Base interactions energy: -395.455
where: short stacking energy: -161.675
Base-Backbone interact. energy: -0.003
local terms energy: -167.219691
where:
bonds (distance) C4'-P energy: -33.314
bonds (distance) P-C4' energy: -27.367
flat angles C4'-P-C4' energy: -32.903
flat angles P-C4'-P energy: -26.876
tors. eta vs tors. theta energy: -46.760
Dist. restrs. and SS energy: 0.253 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 394
Temperature: 0.950000
Total energy: -552.618082 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.618082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.728885 (E_RNA)
where:
Base-Base interactions energy: -397.565
where: short stacking energy: -156.148
Base-Backbone interact. energy: -0.105
local terms energy: -155.059130
where:
bonds (distance) C4'-P energy: -24.242
bonds (distance) P-C4' energy: -29.513
flat angles C4'-P-C4' energy: -29.068
flat angles P-C4'-P energy: -26.608
tors. eta vs tors. theta energy: -45.627
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: 9
=====================================
Write number: 394
Temperature: 1.000000
Total energy: -542.695424 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.695424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.031113 (E_RNA)
where:
Base-Base interactions energy: -389.825
where: short stacking energy: -157.579
Base-Backbone interact. energy: -0.039
local terms energy: -153.177340
where:
bonds (distance) C4'-P energy: -31.249
bonds (distance) P-C4' energy: -27.462
flat angles C4'-P-C4' energy: -29.466
flat angles P-C4'-P energy: -18.709
tors. eta vs tors. theta energy: -46.292
Dist. restrs. and SS energy: 0.336 (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: 6
=====================================
Write number: 394
Temperature: 1.050000
Total energy: -537.481631 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.481631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.947047 (E_RNA)
where:
Base-Base interactions energy: -381.413
where: short stacking energy: -152.984
Base-Backbone interact. energy: -0.007
local terms energy: -156.527875
where:
bonds (distance) C4'-P energy: -31.087
bonds (distance) P-C4' energy: -24.884
flat angles C4'-P-C4' energy: -28.727
flat angles P-C4'-P energy: -24.440
tors. eta vs tors. theta energy: -47.389
Dist. restrs. and SS energy: 0.465 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 394
Temperature: 1.100000
Total energy: -529.171898 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.171898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.356790 (E_RNA)
where:
Base-Base interactions energy: -377.206
where: short stacking energy: -145.580
Base-Backbone interact. energy: -0.850
local terms energy: -151.300746
where:
bonds (distance) C4'-P energy: -29.799
bonds (distance) P-C4' energy: -24.324
flat angles C4'-P-C4' energy: -31.214
flat angles P-C4'-P energy: -22.480
tors. eta vs tors. theta energy: -43.484
Dist. restrs. and SS energy: 0.185 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 394
Temperature: 1.150000
Total energy: -513.966080 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.966080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.231562 (E_RNA)
where:
Base-Base interactions energy: -370.571
where: short stacking energy: -143.191
Base-Backbone interact. energy: 0.624
local terms energy: -144.284313
where:
bonds (distance) C4'-P energy: -22.360
bonds (distance) P-C4' energy: -24.175
flat angles C4'-P-C4' energy: -29.541
flat angles P-C4'-P energy: -17.947
tors. eta vs tors. theta energy: -50.261
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: 5
=====================================
Write number: 394
Temperature: 1.200000
Total energy: -517.592951 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.592951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.960014 (E_RNA)
where:
Base-Base interactions energy: -380.301
where: short stacking energy: -151.787
Base-Backbone interact. energy: 0.870
local terms energy: -138.529156
where:
bonds (distance) C4'-P energy: -18.456
bonds (distance) P-C4' energy: -24.186
flat angles C4'-P-C4' energy: -29.445
flat angles P-C4'-P energy: -21.859
tors. eta vs tors. theta energy: -44.583
Dist. restrs. and SS energy: 0.367 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 394
Temperature: 1.250000
Total energy: -513.977778 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.977778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.392396 (E_RNA)
where:
Base-Base interactions energy: -369.310
where: short stacking energy: -141.754
Base-Backbone interact. energy: -0.318
local terms energy: -144.765135
where:
bonds (distance) C4'-P energy: -23.847
bonds (distance) P-C4' energy: -23.784
flat angles C4'-P-C4' energy: -32.771
flat angles P-C4'-P energy: -19.431
tors. eta vs tors. theta energy: -44.933
Dist. restrs. and SS energy: 0.415 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 394
Temperature: 1.300000
Total energy: -489.197572 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -489.197572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -489.298074 (E_RNA)
where:
Base-Base interactions energy: -356.132
where: short stacking energy: -132.626
Base-Backbone interact. energy: -0.237
local terms energy: -132.928615
where:
bonds (distance) C4'-P energy: -17.045
bonds (distance) P-C4' energy: -27.856
flat angles C4'-P-C4' energy: -26.674
flat angles P-C4'-P energy: -20.827
tors. eta vs tors. theta energy: -40.525
Dist. restrs. and SS energy: 0.101 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 394
Temperature: 1.350000
Total energy: -363.974124 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -363.974124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -371.675495 (E_RNA)
where:
Base-Base interactions energy: -267.904
where: short stacking energy: -101.407
Base-Backbone interact. energy: -1.782
local terms energy: -101.989909
where:
bonds (distance) C4'-P energy: -10.912
bonds (distance) P-C4' energy: -16.278
flat angles C4'-P-C4' energy: -30.107
flat angles P-C4'-P energy: -17.222
tors. eta vs tors. theta energy: -27.472
Dist. restrs. and SS energy: 7.701 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 395
Temperature: 0.900000
Total energy: -570.210753 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -570.210753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -570.274504 (E_RNA)
where:
Base-Base interactions energy: -398.382
where: short stacking energy: -161.545
Base-Backbone interact. energy: -0.008
local terms energy: -171.884751
where:
bonds (distance) C4'-P energy: -26.706
bonds (distance) P-C4' energy: -33.191
flat angles C4'-P-C4' energy: -34.708
flat angles P-C4'-P energy: -29.828
tors. eta vs tors. theta energy: -47.451
Dist. restrs. and SS energy: 0.064 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 395
Temperature: 0.950000
Total energy: -552.992327 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.992327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.194975 (E_RNA)
where:
Base-Base interactions energy: -389.949
where: short stacking energy: -152.795
Base-Backbone interact. energy: -0.000
local terms energy: -163.245794
where:
bonds (distance) C4'-P energy: -24.629
bonds (distance) P-C4' energy: -30.230
flat angles C4'-P-C4' energy: -34.396
flat angles P-C4'-P energy: -26.516
tors. eta vs tors. theta energy: -47.475
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: 395
Temperature: 1.000000
Total energy: -548.035074 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.035074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.326793 (E_RNA)
where:
Base-Base interactions energy: -389.209
where: short stacking energy: -153.310
Base-Backbone interact. energy: -0.171
local terms energy: -158.947000
where:
bonds (distance) C4'-P energy: -25.329
bonds (distance) P-C4' energy: -30.939
flat angles C4'-P-C4' energy: -32.416
flat angles P-C4'-P energy: -23.132
tors. eta vs tors. theta energy: -47.132
Dist. restrs. and SS energy: 0.292 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 395
Temperature: 1.050000
Total energy: -532.122923 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.122923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.246542 (E_RNA)
where:
Base-Base interactions energy: -387.445
where: short stacking energy: -155.743
Base-Backbone interact. energy: -0.019
local terms energy: -146.004829
where:
bonds (distance) C4'-P energy: -18.717
bonds (distance) P-C4' energy: -30.365
flat angles C4'-P-C4' energy: -28.655
flat angles P-C4'-P energy: -20.869
tors. eta vs tors. theta energy: -47.400
Dist. restrs. and SS energy: 0.124 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.223 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 395
Temperature: 1.100000
Total energy: -530.858483 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.858483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.037401 (E_RNA)
where:
Base-Base interactions energy: -380.853
where: short stacking energy: -147.624
Base-Backbone interact. energy: -0.001
local terms energy: -151.084681
where:
bonds (distance) C4'-P energy: -29.236
bonds (distance) P-C4' energy: -25.588
flat angles C4'-P-C4' energy: -25.672
flat angles P-C4'-P energy: -23.457
tors. eta vs tors. theta energy: -47.131
Dist. restrs. and SS energy: 0.179 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.901 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 395
Temperature: 1.150000
Total energy: -532.229862 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.229862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.681344 (E_RNA)
where:
Base-Base interactions energy: -374.293
where: short stacking energy: -148.590
Base-Backbone interact. energy: -0.228
local terms energy: -158.422951
where:
bonds (distance) C4'-P energy: -25.405
bonds (distance) P-C4' energy: -28.759
flat angles C4'-P-C4' energy: -32.722
flat angles P-C4'-P energy: -23.779
tors. eta vs tors. theta energy: -47.757
Dist. restrs. and SS energy: 0.451 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.263 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 395
Temperature: 1.200000
Total energy: -514.715064 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.715064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.604624 (E_RNA)
where:
Base-Base interactions energy: -361.313
where: short stacking energy: -143.138
Base-Backbone interact. energy: -0.018
local terms energy: -158.975541
where:
bonds (distance) C4'-P energy: -24.462
bonds (distance) P-C4' energy: -30.722
flat angles C4'-P-C4' energy: -29.588
flat angles P-C4'-P energy: -25.125
tors. eta vs tors. theta energy: -49.079
Dist. restrs. and SS energy: 0.890 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 4.702 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 395
Temperature: 1.250000
Total energy: -486.954414 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -486.954414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -487.266192 (E_RNA)
where:
Base-Base interactions energy: -357.369
where: short stacking energy: -133.419
Base-Backbone interact. energy: 1.958
local terms energy: -131.855446
where:
bonds (distance) C4'-P energy: -25.029
bonds (distance) P-C4' energy: -17.114
flat angles C4'-P-C4' energy: -26.870
flat angles P-C4'-P energy: -18.435
tors. eta vs tors. theta energy: -44.407
Dist. restrs. and SS energy: 0.312 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 395
Temperature: 1.300000
Total energy: -494.465718 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -494.465718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -494.857997 (E_RNA)
where:
Base-Base interactions energy: -361.235
where: short stacking energy: -141.168
Base-Backbone interact. energy: -0.024
local terms energy: -133.598776
where:
bonds (distance) C4'-P energy: -16.601
bonds (distance) P-C4' energy: -29.989
flat angles C4'-P-C4' energy: -26.615
flat angles P-C4'-P energy: -18.268
tors. eta vs tors. theta energy: -42.126
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: 3
=====================================
Write number: 395
Temperature: 1.350000
Total energy: -331.545162 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -331.545162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -341.094314 (E_RNA)
where:
Base-Base interactions energy: -240.460
where: short stacking energy: -88.216
Base-Backbone interact. energy: -0.785
local terms energy: -99.849183
where:
bonds (distance) C4'-P energy: -19.598
bonds (distance) P-C4' energy: -22.469
flat angles C4'-P-C4' energy: -21.711
flat angles P-C4'-P energy: -15.496
tors. eta vs tors. theta energy: -20.575
Dist. restrs. and SS energy: 9.549 (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: 9
=====================================
Write number: 396
Temperature: 0.900000
Total energy: -565.133895 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.133895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.376899 (E_RNA)
where:
Base-Base interactions energy: -402.905
where: short stacking energy: -160.038
Base-Backbone interact. energy: -0.185
local terms energy: -162.287470
where:
bonds (distance) C4'-P energy: -25.238
bonds (distance) P-C4' energy: -24.337
flat angles C4'-P-C4' energy: -36.355
flat angles P-C4'-P energy: -26.017
tors. eta vs tors. theta energy: -50.341
Dist. restrs. and SS energy: 0.243 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 396
Temperature: 0.950000
Total energy: -555.614436 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.614436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.924918 (E_RNA)
where:
Base-Base interactions energy: -394.795
where: short stacking energy: -155.582
Base-Backbone interact. energy: -0.002
local terms energy: -161.128072
where:
bonds (distance) C4'-P energy: -28.262
bonds (distance) P-C4' energy: -31.650
flat angles C4'-P-C4' energy: -32.136
flat angles P-C4'-P energy: -23.561
tors. eta vs tors. theta energy: -45.519
Dist. restrs. and SS energy: 0.310 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 396
Temperature: 1.000000
Total energy: -535.836612 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.836612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.933193 (E_RNA)
where:
Base-Base interactions energy: -389.654
where: short stacking energy: -159.966
Base-Backbone interact. energy: -0.012
local terms energy: -146.267136
where:
bonds (distance) C4'-P energy: -24.884
bonds (distance) P-C4' energy: -25.850
flat angles C4'-P-C4' energy: -27.569
flat angles P-C4'-P energy: -19.436
tors. eta vs tors. theta energy: -48.527
Dist. restrs. and SS energy: 0.097 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 396
Temperature: 1.050000
Total energy: -538.506728 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.506728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.116400 (E_RNA)
where:
Base-Base interactions energy: -388.000
where: short stacking energy: -155.631
Base-Backbone interact. energy: -0.001
local terms energy: -151.115732
where:
bonds (distance) C4'-P energy: -23.767
bonds (distance) P-C4' energy: -27.473
flat angles C4'-P-C4' energy: -33.179
flat angles P-C4'-P energy: -22.554
tors. eta vs tors. theta energy: -44.144
Dist. restrs. and SS energy: 0.610 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 396
Temperature: 1.100000
Total energy: -533.215957 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.215957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.556242 (E_RNA)
where:
Base-Base interactions energy: -381.965
where: short stacking energy: -154.487
Base-Backbone interact. energy: -0.134
local terms energy: -152.052900
where:
bonds (distance) C4'-P energy: -23.858
bonds (distance) P-C4' energy: -23.040
flat angles C4'-P-C4' energy: -31.250
flat angles P-C4'-P energy: -25.817
tors. eta vs tors. theta energy: -48.088
Dist. restrs. and SS energy: 0.340 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.596 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 396
Temperature: 1.150000
Total energy: -520.320497 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.320497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.586583 (E_RNA)
where:
Base-Base interactions energy: -375.026
where: short stacking energy: -151.317
Base-Backbone interact. energy: -0.018
local terms energy: -145.543188
where:
bonds (distance) C4'-P energy: -25.876
bonds (distance) P-C4' energy: -21.815
flat angles C4'-P-C4' energy: -32.692
flat angles P-C4'-P energy: -20.847
tors. eta vs tors. theta energy: -44.313
Dist. restrs. and SS energy: 0.266 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 396
Temperature: 1.200000
Total energy: -515.982109 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.982109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.201690 (E_RNA)
where:
Base-Base interactions energy: -375.391
where: short stacking energy: -143.336
Base-Backbone interact. energy: -0.003
local terms energy: -141.630267
where:
bonds (distance) C4'-P energy: -25.327
bonds (distance) P-C4' energy: -22.279
flat angles C4'-P-C4' energy: -29.119
flat angles P-C4'-P energy: -20.552
tors. eta vs tors. theta energy: -44.353
Dist. restrs. and SS energy: 0.220 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.823 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 396
Temperature: 1.250000
Total energy: -483.004465 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -483.004465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -483.308073 (E_RNA)
where:
Base-Base interactions energy: -368.863
where: short stacking energy: -138.543
Base-Backbone interact. energy: -0.013
local terms energy: -114.432309
where:
bonds (distance) C4'-P energy: -10.719
bonds (distance) P-C4' energy: -20.330
flat angles C4'-P-C4' energy: -27.533
flat angles P-C4'-P energy: -13.316
tors. eta vs tors. theta energy: -42.535
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: 2
=====================================
Write number: 396
Temperature: 1.300000
Total energy: -502.670360 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.670360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.998574 (E_RNA)
where:
Base-Base interactions energy: -362.197
where: short stacking energy: -136.752
Base-Backbone interact. energy: -0.002
local terms energy: -140.799818
where:
bonds (distance) C4'-P energy: -25.862
bonds (distance) P-C4' energy: -22.096
flat angles C4'-P-C4' energy: -26.785
flat angles P-C4'-P energy: -21.902
tors. eta vs tors. theta energy: -44.154
Dist. restrs. and SS energy: 0.328 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 396
Temperature: 1.350000
Total energy: -344.321902 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -344.321902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -349.646728 (E_RNA)
where:
Base-Base interactions energy: -246.244
where: short stacking energy: -92.864
Base-Backbone interact. energy: 1.794
local terms energy: -105.307889
where:
bonds (distance) C4'-P energy: -22.828
bonds (distance) P-C4' energy: -15.126
flat angles C4'-P-C4' energy: -23.709
flat angles P-C4'-P energy: -16.037
tors. eta vs tors. theta energy: -27.607
Dist. restrs. and SS energy: 5.325 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.111 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 397
Temperature: 0.900000
Total energy: -562.498556 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.498556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.786310 (E_RNA)
where:
Base-Base interactions energy: -389.665
where: short stacking energy: -159.487
Base-Backbone interact. energy: -0.012
local terms energy: -173.109708
where:
bonds (distance) C4'-P energy: -30.324
bonds (distance) P-C4' energy: -30.127
flat angles C4'-P-C4' energy: -35.406
flat angles P-C4'-P energy: -24.687
tors. eta vs tors. theta energy: -52.566
Dist. restrs. and SS energy: 0.288 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 397
Temperature: 0.950000
Total energy: -554.492108 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.492108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.735990 (E_RNA)
where:
Base-Base interactions energy: -393.615
where: short stacking energy: -160.089
Base-Backbone interact. energy: -0.001
local terms energy: -161.120085
where:
bonds (distance) C4'-P energy: -23.184
bonds (distance) P-C4' energy: -27.822
flat angles C4'-P-C4' energy: -32.524
flat angles P-C4'-P energy: -28.539
tors. eta vs tors. theta energy: -49.051
Dist. restrs. and SS energy: 0.244 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 397
Temperature: 1.000000
Total energy: -533.416354 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.416354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.523764 (E_RNA)
where:
Base-Base interactions energy: -386.363
where: short stacking energy: -147.533
Base-Backbone interact. energy: -0.068
local terms energy: -147.092795
where:
bonds (distance) C4'-P energy: -25.233
bonds (distance) P-C4' energy: -27.626
flat angles C4'-P-C4' energy: -30.566
flat angles P-C4'-P energy: -19.438
tors. eta vs tors. theta energy: -44.231
Dist. restrs. and SS energy: 0.107 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 397
Temperature: 1.050000
Total energy: -542.473740 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.473740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.038565 (E_RNA)
where:
Base-Base interactions energy: -380.625
where: short stacking energy: -152.918
Base-Backbone interact. energy: -0.144
local terms energy: -162.270163
where:
bonds (distance) C4'-P energy: -26.023
bonds (distance) P-C4' energy: -30.025
flat angles C4'-P-C4' energy: -34.647
flat angles P-C4'-P energy: -24.221
tors. eta vs tors. theta energy: -47.355
Dist. restrs. and SS energy: 0.565 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 397
Temperature: 1.100000
Total energy: -537.354916 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.354916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.761016 (E_RNA)
where:
Base-Base interactions energy: -386.530
where: short stacking energy: -149.303
Base-Backbone interact. energy: -0.001
local terms energy: -151.229357
where:
bonds (distance) C4'-P energy: -27.783
bonds (distance) P-C4' energy: -19.051
flat angles C4'-P-C4' energy: -32.881
flat angles P-C4'-P energy: -23.134
tors. eta vs tors. theta energy: -48.380
Dist. restrs. and SS energy: 0.406 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 397
Temperature: 1.150000
Total energy: -522.071939 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.071939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.415646 (E_RNA)
where:
Base-Base interactions energy: -367.620
where: short stacking energy: -138.579
Base-Backbone interact. energy: -0.028
local terms energy: -155.147008
where:
bonds (distance) C4'-P energy: -25.268
bonds (distance) P-C4' energy: -30.313
flat angles C4'-P-C4' energy: -28.530
flat angles P-C4'-P energy: -23.275
tors. eta vs tors. theta energy: -47.761
Dist. restrs. and SS energy: 0.344 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.380 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 397
Temperature: 1.200000
Total energy: -528.380345 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.380345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.599581 (E_RNA)
where:
Base-Base interactions energy: -377.060
where: short stacking energy: -148.325
Base-Backbone interact. energy: -0.002
local terms energy: -151.537930
where:
bonds (distance) C4'-P energy: -25.935
bonds (distance) P-C4' energy: -25.715
flat angles C4'-P-C4' energy: -27.809
flat angles P-C4'-P energy: -24.482
tors. eta vs tors. theta energy: -47.596
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: 8, replica: 2
=====================================
Write number: 397
Temperature: 1.250000
Total energy: -517.815637 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.815637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.481258 (E_RNA)
where:
Base-Base interactions energy: -371.598
where: short stacking energy: -145.427
Base-Backbone interact. energy: -0.268
local terms energy: -146.614535
where:
bonds (distance) C4'-P energy: -25.556
bonds (distance) P-C4' energy: -22.581
flat angles C4'-P-C4' energy: -34.336
flat angles P-C4'-P energy: -15.772
tors. eta vs tors. theta energy: -48.369
Dist. restrs. and SS energy: 0.666 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 397
Temperature: 1.300000
Total energy: -488.336365 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -488.336365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -489.336944 (E_RNA)
where:
Base-Base interactions energy: -350.481
where: short stacking energy: -134.117
Base-Backbone interact. energy: -0.064
local terms energy: -138.792295
where:
bonds (distance) C4'-P energy: -23.757
bonds (distance) P-C4' energy: -26.867
flat angles C4'-P-C4' energy: -24.889
flat angles P-C4'-P energy: -18.280
tors. eta vs tors. theta energy: -45.000
Dist. restrs. and SS energy: 1.001 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 397
Temperature: 1.350000
Total energy: -362.128247 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -362.128247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -365.757617 (E_RNA)
where:
Base-Base interactions energy: -247.980
where: short stacking energy: -90.483
Base-Backbone interact. energy: -0.347
local terms energy: -119.235262
where:
bonds (distance) C4'-P energy: -29.974
bonds (distance) P-C4' energy: -16.114
flat angles C4'-P-C4' energy: -26.491
flat angles P-C4'-P energy: -17.159
tors. eta vs tors. theta energy: -29.498
Dist. restrs. and SS energy: 3.629 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.805 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 398
Temperature: 0.900000
Total energy: -570.774062 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -570.774062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -570.796023 (E_RNA)
where:
Base-Base interactions energy: -403.226
where: short stacking energy: -161.163
Base-Backbone interact. energy: -0.008
local terms energy: -167.561680
where:
bonds (distance) C4'-P energy: -29.431
bonds (distance) P-C4' energy: -30.147
flat angles C4'-P-C4' energy: -33.212
flat angles P-C4'-P energy: -23.564
tors. eta vs tors. theta energy: -51.208
Dist. restrs. and SS energy: 0.022 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 398
Temperature: 0.950000
Total energy: -553.076724 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.076724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.266224 (E_RNA)
where:
Base-Base interactions energy: -402.990
where: short stacking energy: -159.291
Base-Backbone interact. energy: -0.001
local terms energy: -150.275045
where:
bonds (distance) C4'-P energy: -20.966
bonds (distance) P-C4' energy: -26.496
flat angles C4'-P-C4' energy: -30.805
flat angles P-C4'-P energy: -24.227
tors. eta vs tors. theta energy: -47.781
Dist. restrs. and SS energy: 0.190 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 398
Temperature: 1.000000
Total energy: -541.239004 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.239004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.910291 (E_RNA)
where:
Base-Base interactions energy: -391.595
where: short stacking energy: -153.819
Base-Backbone interact. energy: -0.005
local terms energy: -150.663074
where:
bonds (distance) C4'-P energy: -27.948
bonds (distance) P-C4' energy: -30.311
flat angles C4'-P-C4' energy: -28.973
flat angles P-C4'-P energy: -16.614
tors. eta vs tors. theta energy: -46.817
Dist. restrs. and SS energy: 0.671 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.353 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 398
Temperature: 1.050000
Total energy: -525.177250 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.177250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.398220 (E_RNA)
where:
Base-Base interactions energy: -376.295
where: short stacking energy: -147.205
Base-Backbone interact. energy: -0.102
local terms energy: -149.001838
where:
bonds (distance) C4'-P energy: -23.636
bonds (distance) P-C4' energy: -27.766
flat angles C4'-P-C4' energy: -31.802
flat angles P-C4'-P energy: -20.084
tors. eta vs tors. theta energy: -45.713
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: 10
=====================================
Write number: 398
Temperature: 1.100000
Total energy: -534.752778 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.752778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.975743 (E_RNA)
where:
Base-Base interactions energy: -387.935
where: short stacking energy: -154.468
Base-Backbone interact. energy: -0.002
local terms energy: -147.039009
where:
bonds (distance) C4'-P energy: -26.634
bonds (distance) P-C4' energy: -23.713
flat angles C4'-P-C4' energy: -26.273
flat angles P-C4'-P energy: -21.003
tors. eta vs tors. theta energy: -49.416
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: 7
=====================================
Write number: 398
Temperature: 1.150000
Total energy: -521.997049 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.997049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.297398 (E_RNA)
where:
Base-Base interactions energy: -369.584
where: short stacking energy: -145.314
Base-Backbone interact. energy: -0.060
local terms energy: -152.892754
where:
bonds (distance) C4'-P energy: -21.640
bonds (distance) P-C4' energy: -29.126
flat angles C4'-P-C4' energy: -32.681
flat angles P-C4'-P energy: -18.813
tors. eta vs tors. theta energy: -50.633
Dist. restrs. and SS energy: 0.300 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.240 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 398
Temperature: 1.200000
Total energy: -514.043452 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.043452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.314644 (E_RNA)
where:
Base-Base interactions energy: -364.556
where: short stacking energy: -137.231
Base-Backbone interact. energy: -0.046
local terms energy: -149.712396
where:
bonds (distance) C4'-P energy: -24.975
bonds (distance) P-C4' energy: -25.188
flat angles C4'-P-C4' energy: -33.893
flat angles P-C4'-P energy: -17.789
tors. eta vs tors. theta energy: -47.868
Dist. restrs. and SS energy: 0.271 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 398
Temperature: 1.250000
Total energy: -499.174016 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.174016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.383598 (E_RNA)
where:
Base-Base interactions energy: -359.352
where: short stacking energy: -140.490
Base-Backbone interact. energy: -0.047
local terms energy: -139.984169
where:
bonds (distance) C4'-P energy: -23.998
bonds (distance) P-C4' energy: -21.041
flat angles C4'-P-C4' energy: -27.506
flat angles P-C4'-P energy: -22.292
tors. eta vs tors. theta energy: -45.147
Dist. restrs. and SS energy: 0.210 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 398
Temperature: 1.300000
Total energy: -491.069194 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -491.069194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -491.593760 (E_RNA)
where:
Base-Base interactions energy: -349.683
where: short stacking energy: -132.584
Base-Backbone interact. energy: -0.002
local terms energy: -141.908667
where:
bonds (distance) C4'-P energy: -24.942
bonds (distance) P-C4' energy: -22.977
flat angles C4'-P-C4' energy: -32.172
flat angles P-C4'-P energy: -19.879
tors. eta vs tors. theta energy: -41.938
Dist. restrs. and SS energy: 0.525 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 398
Temperature: 1.350000
Total energy: -385.768591 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -385.768591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -392.285563 (E_RNA)
where:
Base-Base interactions energy: -280.737
where: short stacking energy: -107.793
Base-Backbone interact. energy: -0.140
local terms energy: -113.960916
where:
bonds (distance) C4'-P energy: -24.297
bonds (distance) P-C4' energy: -14.798
flat angles C4'-P-C4' energy: -23.447
flat angles P-C4'-P energy: -18.881
tors. eta vs tors. theta energy: -32.539
Dist. restrs. and SS energy: 6.517 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.552 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 399
Temperature: 0.900000
Total energy: -557.808241 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.808241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.971694 (E_RNA)
where:
Base-Base interactions energy: -404.534
where: short stacking energy: -155.428
Base-Backbone interact. energy: -0.001
local terms energy: -154.006648
where:
bonds (distance) C4'-P energy: -25.937
bonds (distance) P-C4' energy: -28.482
flat angles C4'-P-C4' energy: -30.128
flat angles P-C4'-P energy: -24.336
tors. eta vs tors. theta energy: -45.123
Dist. restrs. and SS energy: 0.163 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.570 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 399
Temperature: 0.950000
Total energy: -557.216421 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.216421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.916888 (E_RNA)
where:
Base-Base interactions energy: -396.338
where: short stacking energy: -161.083
Base-Backbone interact. energy: -0.163
local terms energy: -163.693332
where:
bonds (distance) C4'-P energy: -28.530
bonds (distance) P-C4' energy: -28.047
flat angles C4'-P-C4' energy: -33.189
flat angles P-C4'-P energy: -25.828
tors. eta vs tors. theta energy: -48.099
Dist. restrs. and SS energy: 0.700 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.277 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 399
Temperature: 1.000000
Total energy: -542.437935 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.437935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.636334 (E_RNA)
where:
Base-Base interactions energy: -389.910
where: short stacking energy: -147.687
Base-Backbone interact. energy: -0.169
local terms energy: -152.557542
where:
bonds (distance) C4'-P energy: -29.585
bonds (distance) P-C4' energy: -24.026
flat angles C4'-P-C4' energy: -25.817
flat angles P-C4'-P energy: -23.467
tors. eta vs tors. theta energy: -49.663
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: 10
=====================================
Write number: 399
Temperature: 1.050000
Total energy: -536.650760 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.650760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.783397 (E_RNA)
where:
Base-Base interactions energy: -391.630
where: short stacking energy: -152.775
Base-Backbone interact. energy: -0.002
local terms energy: -145.151688
where:
bonds (distance) C4'-P energy: -29.122
bonds (distance) P-C4' energy: -26.057
flat angles C4'-P-C4' energy: -22.388
flat angles P-C4'-P energy: -22.146
tors. eta vs tors. theta energy: -45.438
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: 5, replica: 6
=====================================
Write number: 399
Temperature: 1.100000
Total energy: -522.013190 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.013190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.100265 (E_RNA)
where:
Base-Base interactions energy: -375.764
where: short stacking energy: -145.795
Base-Backbone interact. energy: -0.008
local terms energy: -146.328264
where:
bonds (distance) C4'-P energy: -30.216
bonds (distance) P-C4' energy: -19.092
flat angles C4'-P-C4' energy: -27.907
flat angles P-C4'-P energy: -22.754
tors. eta vs tors. theta energy: -46.358
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: 2
=====================================
Write number: 399
Temperature: 1.150000
Total energy: -515.715214 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.715214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.949729 (E_RNA)
where:
Base-Base interactions energy: -368.102
where: short stacking energy: -138.482
Base-Backbone interact. energy: -0.048
local terms energy: -148.236776
where:
bonds (distance) C4'-P energy: -31.595
bonds (distance) P-C4' energy: -23.168
flat angles C4'-P-C4' energy: -26.517
flat angles P-C4'-P energy: -22.580
tors. eta vs tors. theta energy: -44.377
Dist. restrs. and SS energy: 0.235 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.437 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 399
Temperature: 1.200000
Total energy: -507.445788 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.445788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.828583 (E_RNA)
where:
Base-Base interactions energy: -363.627
where: short stacking energy: -141.580
Base-Backbone interact. energy: -0.080
local terms energy: -144.121512
where:
bonds (distance) C4'-P energy: -21.686
bonds (distance) P-C4' energy: -27.428
flat angles C4'-P-C4' energy: -28.236
flat angles P-C4'-P energy: -20.727
tors. eta vs tors. theta energy: -46.045
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: 8
=====================================
Write number: 399
Temperature: 1.250000
Total energy: -509.090798 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.090798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.393700 (E_RNA)
where:
Base-Base interactions energy: -367.733
where: short stacking energy: -144.962
Base-Backbone interact. energy: -0.009
local terms energy: -141.651602
where:
bonds (distance) C4'-P energy: -26.869
bonds (distance) P-C4' energy: -19.882
flat angles C4'-P-C4' energy: -28.764
flat angles P-C4'-P energy: -22.948
tors. eta vs tors. theta energy: -43.189
Dist. restrs. and SS energy: 0.303 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 399
Temperature: 1.300000
Total energy: -486.925814 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -486.925814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -487.945536 (E_RNA)
where:
Base-Base interactions energy: -356.557
where: short stacking energy: -126.851
Base-Backbone interact. energy: -0.240
local terms energy: -131.147986
where:
bonds (distance) C4'-P energy: -25.927
bonds (distance) P-C4' energy: -18.420
flat angles C4'-P-C4' energy: -28.616
flat angles P-C4'-P energy: -17.211
tors. eta vs tors. theta energy: -40.975
Dist. restrs. and SS energy: 1.020 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 399
Temperature: 1.350000
Total energy: -436.546045 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -436.546045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -437.669094 (E_RNA)
where:
Base-Base interactions energy: -312.214
where: short stacking energy: -117.046
Base-Backbone interact. energy: 1.554
local terms energy: -127.008828
where:
bonds (distance) C4'-P energy: -25.489
bonds (distance) P-C4' energy: -30.491
flat angles C4'-P-C4' energy: -19.866
flat angles P-C4'-P energy: -17.580
tors. eta vs tors. theta energy: -33.583
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: 5
=====================================
Write number: 400
Temperature: 0.900000
Total energy: -561.304501 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.304501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.005795 (E_RNA)
where:
Base-Base interactions energy: -402.145
where: short stacking energy: -162.872
Base-Backbone interact. energy: -0.011
local terms energy: -160.417291
where:
bonds (distance) C4'-P energy: -34.059
bonds (distance) P-C4' energy: -30.458
flat angles C4'-P-C4' energy: -26.287
flat angles P-C4'-P energy: -22.139
tors. eta vs tors. theta energy: -47.475
Dist. restrs. and SS energy: 0.701 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.568 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 400
Temperature: 0.950000
Total energy: -559.518197 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.518197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.674427 (E_RNA)
where:
Base-Base interactions energy: -389.410
where: short stacking energy: -158.434
Base-Backbone interact. energy: -0.001
local terms energy: -170.262792
where:
bonds (distance) C4'-P energy: -30.711
bonds (distance) P-C4' energy: -29.381
flat angles C4'-P-C4' energy: -35.664
flat angles P-C4'-P energy: -24.074
tors. eta vs tors. theta energy: -50.432
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: 10
=====================================
Write number: 400
Temperature: 1.000000
Total energy: -539.846767 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.846767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.220801 (E_RNA)
where:
Base-Base interactions energy: -375.622
where: short stacking energy: -144.264
Base-Backbone interact. energy: -0.004
local terms energy: -164.595306
where:
bonds (distance) C4'-P energy: -28.721
bonds (distance) P-C4' energy: -31.859
flat angles C4'-P-C4' energy: -33.347
flat angles P-C4'-P energy: -22.247
tors. eta vs tors. theta energy: -48.421
Dist. restrs. and SS energy: 0.374 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 400
Temperature: 1.050000
Total energy: -536.618328 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.618328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.704190 (E_RNA)
where:
Base-Base interactions energy: -391.062
where: short stacking energy: -157.669
Base-Backbone interact. energy: -0.001
local terms energy: -145.641585
where:
bonds (distance) C4'-P energy: -26.586
bonds (distance) P-C4' energy: -19.092
flat angles C4'-P-C4' energy: -31.919
flat angles P-C4'-P energy: -21.529
tors. eta vs tors. theta energy: -46.515
Dist. restrs. and SS energy: 0.086 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 400
Temperature: 1.100000
Total energy: -533.798887 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.798887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.016943 (E_RNA)
where:
Base-Base interactions energy: -386.693
where: short stacking energy: -152.117
Base-Backbone interact. energy: -0.139
local terms energy: -147.184662
where:
bonds (distance) C4'-P energy: -21.275
bonds (distance) P-C4' energy: -28.395
flat angles C4'-P-C4' energy: -29.875
flat angles P-C4'-P energy: -21.048
tors. eta vs tors. theta energy: -46.592
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: 6
=====================================
Write number: 400
Temperature: 1.150000
Total energy: -518.960099 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.960099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.237228 (E_RNA)
where:
Base-Base interactions energy: -369.499
where: short stacking energy: -148.075
Base-Backbone interact. energy: -0.037
local terms energy: -150.092655
where:
bonds (distance) C4'-P energy: -28.438
bonds (distance) P-C4' energy: -25.222
flat angles C4'-P-C4' energy: -30.056
flat angles P-C4'-P energy: -18.946
tors. eta vs tors. theta energy: -47.430
Dist. restrs. and SS energy: 0.277 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.391 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 400
Temperature: 1.200000
Total energy: -511.704899 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.704899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.004967 (E_RNA)
where:
Base-Base interactions energy: -366.702
where: short stacking energy: -139.472
Base-Backbone interact. energy: 0.750
local terms energy: -146.053068
where:
bonds (distance) C4'-P energy: -21.065
bonds (distance) P-C4' energy: -25.511
flat angles C4'-P-C4' energy: -32.908
flat angles P-C4'-P energy: -19.839
tors. eta vs tors. theta energy: -46.730
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: 7
=====================================
Write number: 400
Temperature: 1.250000
Total energy: -504.462283 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.462283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.789921 (E_RNA)
where:
Base-Base interactions energy: -373.456
where: short stacking energy: -148.618
Base-Backbone interact. energy: 0.330
local terms energy: -131.664511
where:
bonds (distance) C4'-P energy: -23.101
bonds (distance) P-C4' energy: -18.802
flat angles C4'-P-C4' energy: -27.225
flat angles P-C4'-P energy: -17.046
tors. eta vs tors. theta energy: -45.490
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: 1
=====================================
Write number: 400
Temperature: 1.300000
Total energy: -502.491969 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.491969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.852734 (E_RNA)
where:
Base-Base interactions energy: -369.843
where: short stacking energy: -141.825
Base-Backbone interact. energy: 1.097
local terms energy: -134.106528
where:
bonds (distance) C4'-P energy: -18.579
bonds (distance) P-C4' energy: -23.870
flat angles C4'-P-C4' energy: -28.572
flat angles P-C4'-P energy: -17.288
tors. eta vs tors. theta energy: -45.797
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: 10, replica: 3
=====================================
Write number: 400
Temperature: 1.350000
Total energy: -448.276711 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -448.276711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -449.080534 (E_RNA)
where:
Base-Base interactions energy: -331.670
where: short stacking energy: -122.726
Base-Backbone interact. energy: -0.139
local terms energy: -117.271884
where:
bonds (distance) C4'-P energy: -28.169
bonds (distance) P-C4' energy: -20.223
flat angles C4'-P-C4' energy: -24.540
flat angles P-C4'-P energy: -14.263
tors. eta vs tors. theta energy: -30.078
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: 5
=====================================
Write number: 401
Temperature: 0.900000
Total energy: -556.298958 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.298958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.718530 (E_RNA)
where:
Base-Base interactions energy: -397.334
where: short stacking energy: -154.564
Base-Backbone interact. energy: -0.028
local terms energy: -161.312426
where:
bonds (distance) C4'-P energy: -22.348
bonds (distance) P-C4' energy: -33.749
flat angles C4'-P-C4' energy: -34.269
flat angles P-C4'-P energy: -24.054
tors. eta vs tors. theta energy: -46.893
Dist. restrs. and SS energy: 0.420 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.956 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 401
Temperature: 0.950000
Total energy: -547.145720 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.145720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.315588 (E_RNA)
where:
Base-Base interactions energy: -394.073
where: short stacking energy: -151.836
Base-Backbone interact. energy: -0.005
local terms energy: -153.237872
where:
bonds (distance) C4'-P energy: -19.474
bonds (distance) P-C4' energy: -30.116
flat angles C4'-P-C4' energy: -32.500
flat angles P-C4'-P energy: -23.896
tors. eta vs tors. theta energy: -47.251
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: 3, replica: 9
=====================================
Write number: 401
Temperature: 1.000000
Total energy: -552.932864 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.932864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.185515 (E_RNA)
where:
Base-Base interactions energy: -400.496
where: short stacking energy: -165.028
Base-Backbone interact. energy: -0.000
local terms energy: -152.689289
where:
bonds (distance) C4'-P energy: -28.433
bonds (distance) P-C4' energy: -23.313
flat angles C4'-P-C4' energy: -29.454
flat angles P-C4'-P energy: -21.241
tors. eta vs tors. theta energy: -50.248
Dist. restrs. and SS energy: 0.253 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 401
Temperature: 1.050000
Total energy: -542.665691 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.665691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.856396 (E_RNA)
where:
Base-Base interactions energy: -390.395
where: short stacking energy: -154.142
Base-Backbone interact. energy: 1.757
local terms energy: -155.117695
where:
bonds (distance) C4'-P energy: -26.693
bonds (distance) P-C4' energy: -29.705
flat angles C4'-P-C4' energy: -29.473
flat angles P-C4'-P energy: -18.800
tors. eta vs tors. theta energy: -50.447
Dist. restrs. and SS energy: 0.191 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.899 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 401
Temperature: 1.100000
Total energy: -539.843107 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.843107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.086424 (E_RNA)
where:
Base-Base interactions energy: -381.478
where: short stacking energy: -152.444
Base-Backbone interact. energy: -0.001
local terms energy: -158.607680
where:
bonds (distance) C4'-P energy: -27.861
bonds (distance) P-C4' energy: -26.643
flat angles C4'-P-C4' energy: -32.023
flat angles P-C4'-P energy: -24.366
tors. eta vs tors. theta energy: -47.715
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: 6
=====================================
Write number: 401
Temperature: 1.150000
Total energy: -530.898074 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.898074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.050329 (E_RNA)
where:
Base-Base interactions energy: -383.833
where: short stacking energy: -145.471
Base-Backbone interact. energy: -0.009
local terms energy: -147.208703
where:
bonds (distance) C4'-P energy: -27.967
bonds (distance) P-C4' energy: -29.136
flat angles C4'-P-C4' energy: -28.527
flat angles P-C4'-P energy: -15.645
tors. eta vs tors. theta energy: -45.934
Dist. restrs. and SS energy: 0.152 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 401
Temperature: 1.200000
Total energy: -499.787857 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.787857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.016742 (E_RNA)
where:
Base-Base interactions energy: -364.832
where: short stacking energy: -140.015
Base-Backbone interact. energy: -0.071
local terms energy: -135.113350
where:
bonds (distance) C4'-P energy: -19.125
bonds (distance) P-C4' energy: -29.618
flat angles C4'-P-C4' energy: -24.029
flat angles P-C4'-P energy: -19.552
tors. eta vs tors. theta energy: -42.788
Dist. restrs. and SS energy: 0.229 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 401
Temperature: 1.250000
Total energy: -504.253862 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.253862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.538125 (E_RNA)
where:
Base-Base interactions energy: -376.242
where: short stacking energy: -143.833
Base-Backbone interact. energy: -0.012
local terms energy: -128.283881
where:
bonds (distance) C4'-P energy: -19.274
bonds (distance) P-C4' energy: -18.538
flat angles C4'-P-C4' energy: -29.992
flat angles P-C4'-P energy: -15.747
tors. eta vs tors. theta energy: -44.733
Dist. restrs. and SS energy: 0.284 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 401
Temperature: 1.300000
Total energy: -509.100618 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.100618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.530614 (E_RNA)
where:
Base-Base interactions energy: -371.897
where: short stacking energy: -142.026
Base-Backbone interact. energy: -0.660
local terms energy: -136.973524
where:
bonds (distance) C4'-P energy: -15.572
bonds (distance) P-C4' energy: -21.275
flat angles C4'-P-C4' energy: -32.521
flat angles P-C4'-P energy: -22.232
tors. eta vs tors. theta energy: -45.374
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: 3
=====================================
Write number: 401
Temperature: 1.350000
Total energy: -441.507502 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -441.507502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -441.921444 (E_RNA)
where:
Base-Base interactions energy: -326.341
where: short stacking energy: -119.714
Base-Backbone interact. energy: 0.884
local terms energy: -116.464544
where:
bonds (distance) C4'-P energy: -17.251
bonds (distance) P-C4' energy: -20.118
flat angles C4'-P-C4' energy: -24.638
flat angles P-C4'-P energy: -19.369
tors. eta vs tors. theta energy: -35.087
Dist. restrs. and SS energy: 0.414 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 402
Temperature: 0.900000
Total energy: -553.802751 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.802751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.502776 (E_RNA)
where:
Base-Base interactions energy: -395.541
where: short stacking energy: -155.291
Base-Backbone interact. energy: -0.005
local terms energy: -158.957449
where:
bonds (distance) C4'-P energy: -28.219
bonds (distance) P-C4' energy: -26.956
flat angles C4'-P-C4' energy: -29.610
flat angles P-C4'-P energy: -23.341
tors. eta vs tors. theta energy: -50.832
Dist. restrs. and SS energy: 0.700 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 402
Temperature: 0.950000
Total energy: -553.358689 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.358689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.775928 (E_RNA)
where:
Base-Base interactions energy: -398.175
where: short stacking energy: -153.535
Base-Backbone interact. energy: -0.007
local terms energy: -155.594346
where:
bonds (distance) C4'-P energy: -28.731
bonds (distance) P-C4' energy: -26.588
flat angles C4'-P-C4' energy: -31.569
flat angles P-C4'-P energy: -20.553
tors. eta vs tors. theta energy: -48.154
Dist. restrs. and SS energy: 0.417 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 402
Temperature: 1.000000
Total energy: -542.618609 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.618609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.039892 (E_RNA)
where:
Base-Base interactions energy: -385.386
where: short stacking energy: -152.271
Base-Backbone interact. energy: -0.044
local terms energy: -157.610026
where:
bonds (distance) C4'-P energy: -20.459
bonds (distance) P-C4' energy: -32.612
flat angles C4'-P-C4' energy: -28.539
flat angles P-C4'-P energy: -25.714
tors. eta vs tors. theta energy: -50.285
Dist. restrs. and SS energy: 0.421 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 402
Temperature: 1.050000
Total energy: -549.956612 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.956612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.189732 (E_RNA)
where:
Base-Base interactions energy: -392.518
where: short stacking energy: -155.510
Base-Backbone interact. energy: -0.001
local terms energy: -157.670992
where:
bonds (distance) C4'-P energy: -24.729
bonds (distance) P-C4' energy: -27.697
flat angles C4'-P-C4' energy: -29.850
flat angles P-C4'-P energy: -28.225
tors. eta vs tors. theta energy: -47.169
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: 4
=====================================
Write number: 402
Temperature: 1.100000
Total energy: -538.775934 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.775934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.154892 (E_RNA)
where:
Base-Base interactions energy: -385.210
where: short stacking energy: -155.481
Base-Backbone interact. energy: -0.002
local terms energy: -153.942489
where:
bonds (distance) C4'-P energy: -28.299
bonds (distance) P-C4' energy: -20.021
flat angles C4'-P-C4' energy: -32.582
flat angles P-C4'-P energy: -23.141
tors. eta vs tors. theta energy: -49.899
Dist. restrs. and SS energy: 0.379 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 402
Temperature: 1.150000
Total energy: -523.960668 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.960668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.198704 (E_RNA)
where:
Base-Base interactions energy: -381.261
where: short stacking energy: -148.957
Base-Backbone interact. energy: -0.323
local terms energy: -142.614223
where:
bonds (distance) C4'-P energy: -25.647
bonds (distance) P-C4' energy: -22.774
flat angles C4'-P-C4' energy: -30.267
flat angles P-C4'-P energy: -18.684
tors. eta vs tors. theta energy: -45.243
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: 8
=====================================
Write number: 402
Temperature: 1.200000
Total energy: -525.781813 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.781813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.078320 (E_RNA)
where:
Base-Base interactions energy: -376.678
where: short stacking energy: -147.555
Base-Backbone interact. energy: -0.001
local terms energy: -149.399818
where:
bonds (distance) C4'-P energy: -19.330
bonds (distance) P-C4' energy: -25.564
flat angles C4'-P-C4' energy: -34.355
flat angles P-C4'-P energy: -21.734
tors. eta vs tors. theta energy: -48.417
Dist. restrs. and SS energy: 0.297 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 402
Temperature: 1.250000
Total energy: -508.741614 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.741614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.291351 (E_RNA)
where:
Base-Base interactions energy: -364.519
where: short stacking energy: -137.063
Base-Backbone interact. energy: -0.238
local terms energy: -144.534597
where:
bonds (distance) C4'-P energy: -23.815
bonds (distance) P-C4' energy: -29.387
flat angles C4'-P-C4' energy: -28.906
flat angles P-C4'-P energy: -17.962
tors. eta vs tors. theta energy: -44.465
Dist. restrs. and SS energy: 0.550 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 402
Temperature: 1.300000
Total energy: -505.324129 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.324129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.461952 (E_RNA)
where:
Base-Base interactions energy: -357.376
where: short stacking energy: -130.230
Base-Backbone interact. energy: -0.002
local terms energy: -148.084504
where:
bonds (distance) C4'-P energy: -29.643
bonds (distance) P-C4' energy: -19.744
flat angles C4'-P-C4' energy: -30.933
flat angles P-C4'-P energy: -21.481
tors. eta vs tors. theta energy: -46.284
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: 10, replica: 3
=====================================
Write number: 402
Temperature: 1.350000
Total energy: -444.602619 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -444.602619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -448.674757 (E_RNA)
where:
Base-Base interactions energy: -332.516
where: short stacking energy: -122.210
Base-Backbone interact. energy: 0.769
local terms energy: -116.927268
where:
bonds (distance) C4'-P energy: -27.600
bonds (distance) P-C4' energy: -17.446
flat angles C4'-P-C4' energy: -24.424
flat angles P-C4'-P energy: -11.004
tors. eta vs tors. theta energy: -36.452
Dist. restrs. and SS energy: 4.072 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 403
Temperature: 0.900000
Total energy: -568.930591 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -568.930591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -569.105941 (E_RNA)
where:
Base-Base interactions energy: -398.712
where: short stacking energy: -159.154
Base-Backbone interact. energy: -0.004
local terms energy: -170.793969
where:
bonds (distance) C4'-P energy: -28.649
bonds (distance) P-C4' energy: -32.185
flat angles C4'-P-C4' energy: -33.790
flat angles P-C4'-P energy: -26.676
tors. eta vs tors. theta energy: -49.493
Dist. restrs. and SS energy: 0.175 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.405 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 403
Temperature: 0.950000
Total energy: -561.391423 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.391423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.585812 (E_RNA)
where:
Base-Base interactions energy: -398.466
where: short stacking energy: -162.093
Base-Backbone interact. energy: -0.002
local terms energy: -163.117351
where:
bonds (distance) C4'-P energy: -25.573
bonds (distance) P-C4' energy: -29.555
flat angles C4'-P-C4' energy: -30.987
flat angles P-C4'-P energy: -27.468
tors. eta vs tors. theta energy: -49.534
Dist. restrs. and SS energy: 0.194 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 403
Temperature: 1.000000
Total energy: -552.291931 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.291931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.751492 (E_RNA)
where:
Base-Base interactions energy: -391.340
where: short stacking energy: -151.268
Base-Backbone interact. energy: -0.008
local terms energy: -164.219248
where:
bonds (distance) C4'-P energy: -25.663
bonds (distance) P-C4' energy: -31.657
flat angles C4'-P-C4' energy: -33.038
flat angles P-C4'-P energy: -26.680
tors. eta vs tors. theta energy: -47.181
Dist. restrs. and SS energy: 0.460 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.817 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 403
Temperature: 1.050000
Total energy: -536.685194 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.685194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.899414 (E_RNA)
where:
Base-Base interactions energy: -387.190
where: short stacking energy: -152.652
Base-Backbone interact. energy: -0.014
local terms energy: -149.695639
where:
bonds (distance) C4'-P energy: -25.986
bonds (distance) P-C4' energy: -27.779
flat angles C4'-P-C4' energy: -29.685
flat angles P-C4'-P energy: -19.406
tors. eta vs tors. theta energy: -46.840
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: 9
=====================================
Write number: 403
Temperature: 1.100000
Total energy: -536.403209 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.403209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.780253 (E_RNA)
where:
Base-Base interactions energy: -391.983
where: short stacking energy: -158.123
Base-Backbone interact. energy: -0.002
local terms energy: -144.795397
where:
bonds (distance) C4'-P energy: -30.528
bonds (distance) P-C4' energy: -21.867
flat angles C4'-P-C4' energy: -29.955
flat angles P-C4'-P energy: -14.910
tors. eta vs tors. theta energy: -47.535
Dist. restrs. and SS energy: 0.377 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 403
Temperature: 1.150000
Total energy: -530.434149 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.434149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.465285 (E_RNA)
where:
Base-Base interactions energy: -379.614
where: short stacking energy: -147.114
Base-Backbone interact. energy: -0.003
local terms energy: -150.848795
where:
bonds (distance) C4'-P energy: -22.883
bonds (distance) P-C4' energy: -27.176
flat angles C4'-P-C4' energy: -33.375
flat angles P-C4'-P energy: -21.638
tors. eta vs tors. theta energy: -45.776
Dist. restrs. and SS energy: 0.031 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 403
Temperature: 1.200000
Total energy: -514.487725 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.487725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.820679 (E_RNA)
where:
Base-Base interactions energy: -369.268
where: short stacking energy: -149.868
Base-Backbone interact. energy: -0.188
local terms energy: -145.364986
where:
bonds (distance) C4'-P energy: -19.340
bonds (distance) P-C4' energy: -23.343
flat angles C4'-P-C4' energy: -28.616
flat angles P-C4'-P energy: -24.080
tors. eta vs tors. theta energy: -49.986
Dist. restrs. and SS energy: 0.333 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 403
Temperature: 1.250000
Total energy: -507.572517 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.572517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.072776 (E_RNA)
where:
Base-Base interactions energy: -355.917
where: short stacking energy: -143.246
Base-Backbone interact. energy: -0.044
local terms energy: -152.685211
where:
bonds (distance) C4'-P energy: -25.743
bonds (distance) P-C4' energy: -26.294
flat angles C4'-P-C4' energy: -30.741
flat angles P-C4'-P energy: -24.377
tors. eta vs tors. theta energy: -45.530
Dist. restrs. and SS energy: 0.500 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.574 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 403
Temperature: 1.300000
Total energy: -492.135622 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -492.135622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -492.814561 (E_RNA)
where:
Base-Base interactions energy: -348.707
where: short stacking energy: -132.685
Base-Backbone interact. energy: -0.002
local terms energy: -144.105956
where:
bonds (distance) C4'-P energy: -20.633
bonds (distance) P-C4' energy: -28.707
flat angles C4'-P-C4' energy: -29.087
flat angles P-C4'-P energy: -20.164
tors. eta vs tors. theta energy: -45.515
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: 10, replica: 3
=====================================
Write number: 403
Temperature: 1.350000
Total energy: -428.127331 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -428.127331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -429.185097 (E_RNA)
where:
Base-Base interactions energy: -322.347
where: short stacking energy: -123.590
Base-Backbone interact. energy: 1.841
local terms energy: -108.679326
where:
bonds (distance) C4'-P energy: -18.260
bonds (distance) P-C4' energy: -23.231
flat angles C4'-P-C4' energy: -18.244
flat angles P-C4'-P energy: -16.283
tors. eta vs tors. theta energy: -32.661
Dist. restrs. and SS energy: 1.058 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 404
Temperature: 0.900000
Total energy: -563.943543 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.943543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -564.231593 (E_RNA)
where:
Base-Base interactions energy: -399.480
where: short stacking energy: -161.615
Base-Backbone interact. energy: -0.003
local terms energy: -164.748600
where:
bonds (distance) C4'-P energy: -26.842
bonds (distance) P-C4' energy: -32.562
flat angles C4'-P-C4' energy: -33.924
flat angles P-C4'-P energy: -22.185
tors. eta vs tors. theta energy: -49.235
Dist. restrs. and SS energy: 0.288 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 404
Temperature: 0.950000
Total energy: -557.041327 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.041327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.318465 (E_RNA)
where:
Base-Base interactions energy: -398.120
where: short stacking energy: -158.107
Base-Backbone interact. energy: -0.330
local terms energy: -158.868012
where:
bonds (distance) C4'-P energy: -31.918
bonds (distance) P-C4' energy: -23.156
flat angles C4'-P-C4' energy: -31.239
flat angles P-C4'-P energy: -24.331
tors. eta vs tors. theta energy: -48.224
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: 4
=====================================
Write number: 404
Temperature: 1.000000
Total energy: -546.730150 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.730150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.936561 (E_RNA)
where:
Base-Base interactions energy: -392.974
where: short stacking energy: -148.212
Base-Backbone interact. energy: 4.250
local terms energy: -158.212652
where:
bonds (distance) C4'-P energy: -27.194
bonds (distance) P-C4' energy: -24.573
flat angles C4'-P-C4' energy: -33.395
flat angles P-C4'-P energy: -25.419
tors. eta vs tors. theta energy: -47.631
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: 5
=====================================
Write number: 404
Temperature: 1.050000
Total energy: -536.132492 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.132492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.570196 (E_RNA)
where:
Base-Base interactions energy: -384.417
where: short stacking energy: -154.595
Base-Backbone interact. energy: -0.205
local terms energy: -151.964107
where:
bonds (distance) C4'-P energy: -23.980
bonds (distance) P-C4' energy: -31.100
flat angles C4'-P-C4' energy: -30.272
flat angles P-C4'-P energy: -16.046
tors. eta vs tors. theta energy: -50.567
Dist. restrs. and SS energy: 0.438 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.015 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 404
Temperature: 1.100000
Total energy: -527.465449 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.465449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.114038 (E_RNA)
where:
Base-Base interactions energy: -381.195
where: short stacking energy: -147.646
Base-Backbone interact. energy: -0.033
local terms energy: -146.885555
where:
bonds (distance) C4'-P energy: -25.332
bonds (distance) P-C4' energy: -30.317
flat angles C4'-P-C4' energy: -26.847
flat angles P-C4'-P energy: -18.818
tors. eta vs tors. theta energy: -45.571
Dist. restrs. and SS energy: 0.649 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 404
Temperature: 1.150000
Total energy: -529.507960 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.507960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.810558 (E_RNA)
where:
Base-Base interactions energy: -376.266
where: short stacking energy: -148.960
Base-Backbone interact. energy: -0.122
local terms energy: -153.422850
where:
bonds (distance) C4'-P energy: -22.493
bonds (distance) P-C4' energy: -34.032
flat angles C4'-P-C4' energy: -33.705
flat angles P-C4'-P energy: -17.753
tors. eta vs tors. theta energy: -45.440
Dist. restrs. and SS energy: 0.303 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 404
Temperature: 1.200000
Total energy: -513.824753 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.824753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.202387 (E_RNA)
where:
Base-Base interactions energy: -364.385
where: short stacking energy: -144.638
Base-Backbone interact. energy: -0.001
local terms energy: -150.129391
where:
bonds (distance) C4'-P energy: -30.271
bonds (distance) P-C4' energy: -20.983
flat angles C4'-P-C4' energy: -29.493
flat angles P-C4'-P energy: -22.472
tors. eta vs tors. theta energy: -46.911
Dist. restrs. and SS energy: 0.378 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.313 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 404
Temperature: 1.250000
Total energy: -493.917766 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -493.917766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -494.193634 (E_RNA)
where:
Base-Base interactions energy: -359.962
where: short stacking energy: -133.555
Base-Backbone interact. energy: -0.013
local terms energy: -134.219011
where:
bonds (distance) C4'-P energy: -23.520
bonds (distance) P-C4' energy: -21.723
flat angles C4'-P-C4' energy: -27.933
flat angles P-C4'-P energy: -17.497
tors. eta vs tors. theta energy: -43.546
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: 7
=====================================
Write number: 404
Temperature: 1.300000
Total energy: -481.793354 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -481.793354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -482.205706 (E_RNA)
where:
Base-Base interactions energy: -355.650
where: short stacking energy: -138.675
Base-Backbone interact. energy: -0.071
local terms energy: -126.484372
where:
bonds (distance) C4'-P energy: -21.050
bonds (distance) P-C4' energy: -17.469
flat angles C4'-P-C4' energy: -26.019
flat angles P-C4'-P energy: -19.256
tors. eta vs tors. theta energy: -42.690
Dist. restrs. and SS energy: 0.412 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 404
Temperature: 1.350000
Total energy: -440.158967 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -440.158967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -440.456989 (E_RNA)
where:
Base-Base interactions energy: -311.799
where: short stacking energy: -109.985
Base-Backbone interact. energy: 0.223
local terms energy: -130.548096
where:
bonds (distance) C4'-P energy: -23.634
bonds (distance) P-C4' energy: -23.144
flat angles C4'-P-C4' energy: -28.354
flat angles P-C4'-P energy: -20.820
tors. eta vs tors. theta energy: -34.596
Dist. restrs. and SS energy: 0.298 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.667 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 405
Temperature: 0.900000
Total energy: -558.541084 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.541084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.847280 (E_RNA)
where:
Base-Base interactions energy: -398.083
where: short stacking energy: -158.561
Base-Backbone interact. energy: -0.002
local terms energy: -160.761747
where:
bonds (distance) C4'-P energy: -26.732
bonds (distance) P-C4' energy: -28.591
flat angles C4'-P-C4' energy: -32.377
flat angles P-C4'-P energy: -25.372
tors. eta vs tors. theta energy: -47.688
Dist. restrs. and SS energy: 0.306 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 405
Temperature: 0.950000
Total energy: -549.267250 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.267250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.702267 (E_RNA)
where:
Base-Base interactions energy: -386.385
where: short stacking energy: -151.436
Base-Backbone interact. energy: -0.055
local terms energy: -163.262501
where:
bonds (distance) C4'-P energy: -29.091
bonds (distance) P-C4' energy: -28.118
flat angles C4'-P-C4' energy: -32.899
flat angles P-C4'-P energy: -26.501
tors. eta vs tors. theta energy: -46.654
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: 405
Temperature: 1.000000
Total energy: -538.481033 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.481033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.733076 (E_RNA)
where:
Base-Base interactions energy: -382.980
where: short stacking energy: -145.310
Base-Backbone interact. energy: -0.015
local terms energy: -155.738011
where:
bonds (distance) C4'-P energy: -25.870
bonds (distance) P-C4' energy: -24.555
flat angles C4'-P-C4' energy: -31.431
flat angles P-C4'-P energy: -25.299
tors. eta vs tors. theta energy: -48.584
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: 5
=====================================
Write number: 405
Temperature: 1.050000
Total energy: -535.293952 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.293952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.992082 (E_RNA)
where:
Base-Base interactions energy: -387.802
where: short stacking energy: -148.367
Base-Backbone interact. energy: -0.066
local terms energy: -148.124527
where:
bonds (distance) C4'-P energy: -19.607
bonds (distance) P-C4' energy: -27.530
flat angles C4'-P-C4' energy: -30.884
flat angles P-C4'-P energy: -23.234
tors. eta vs tors. theta energy: -46.870
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: 8
=====================================
Write number: 405
Temperature: 1.100000
Total energy: -526.902594 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.902594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.182696 (E_RNA)
where:
Base-Base interactions energy: -374.236
where: short stacking energy: -148.631
Base-Backbone interact. energy: -0.029
local terms energy: -152.917039
where:
bonds (distance) C4'-P energy: -30.897
bonds (distance) P-C4' energy: -32.151
flat angles C4'-P-C4' energy: -26.090
flat angles P-C4'-P energy: -17.722
tors. eta vs tors. theta energy: -46.057
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: 405
Temperature: 1.150000
Total energy: -521.093949 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.093949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.501840 (E_RNA)
where:
Base-Base interactions energy: -374.466
where: short stacking energy: -145.340
Base-Backbone interact. energy: -0.005
local terms energy: -147.031067
where:
bonds (distance) C4'-P energy: -25.380
bonds (distance) P-C4' energy: -23.215
flat angles C4'-P-C4' energy: -31.558
flat angles P-C4'-P energy: -25.268
tors. eta vs tors. theta energy: -41.609
Dist. restrs. and SS energy: 0.408 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 405
Temperature: 1.200000
Total energy: -511.405531 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.405531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.637012 (E_RNA)
where:
Base-Base interactions energy: -369.254
where: short stacking energy: -141.812
Base-Backbone interact. energy: -0.201
local terms energy: -142.182134
where:
bonds (distance) C4'-P energy: -23.207
bonds (distance) P-C4' energy: -24.665
flat angles C4'-P-C4' energy: -33.681
flat angles P-C4'-P energy: -14.848
tors. eta vs tors. theta energy: -45.780
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: 6
=====================================
Write number: 405
Temperature: 1.250000
Total energy: -528.824590 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.824590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.955355 (E_RNA)
where:
Base-Base interactions energy: -372.440
where: short stacking energy: -145.538
Base-Backbone interact. energy: -0.129
local terms energy: -156.931659
where:
bonds (distance) C4'-P energy: -30.932
bonds (distance) P-C4' energy: -26.241
flat angles C4'-P-C4' energy: -34.761
flat angles P-C4'-P energy: -20.046
tors. eta vs tors. theta energy: -44.951
Dist. restrs. and SS energy: 0.131 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.545 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 405
Temperature: 1.300000
Total energy: -511.627477 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.627477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.205396 (E_RNA)
where:
Base-Base interactions energy: -368.093
where: short stacking energy: -146.437
Base-Backbone interact. energy: -0.011
local terms energy: -144.101243
where:
bonds (distance) C4'-P energy: -26.284
bonds (distance) P-C4' energy: -24.032
flat angles C4'-P-C4' energy: -27.832
flat angles P-C4'-P energy: -18.900
tors. eta vs tors. theta energy: -47.052
Dist. restrs. and SS energy: 0.578 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 405
Temperature: 1.350000
Total energy: -428.062376 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -428.062376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -429.565138 (E_RNA)
where:
Base-Base interactions energy: -324.906
where: short stacking energy: -121.801
Base-Backbone interact. energy: 3.509
local terms energy: -108.167953
where:
bonds (distance) C4'-P energy: -15.599
bonds (distance) P-C4' energy: -20.891
flat angles C4'-P-C4' energy: -26.769
flat angles P-C4'-P energy: -11.520
tors. eta vs tors. theta energy: -33.389
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: 4
=====================================
Write number: 406
Temperature: 0.900000
Total energy: -565.522829 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.522829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.686785 (E_RNA)
where:
Base-Base interactions energy: -394.705
where: short stacking energy: -155.119
Base-Backbone interact. energy: 1.246
local terms energy: -172.228074
where:
bonds (distance) C4'-P energy: -26.770
bonds (distance) P-C4' energy: -32.731
flat angles C4'-P-C4' energy: -34.784
flat angles P-C4'-P energy: -28.029
tors. eta vs tors. theta energy: -49.915
Dist. restrs. and SS energy: 0.164 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 406
Temperature: 0.950000
Total energy: -559.730240 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.730240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.936447 (E_RNA)
where:
Base-Base interactions energy: -397.217
where: short stacking energy: -161.572
Base-Backbone interact. energy: -0.288
local terms energy: -162.430870
where:
bonds (distance) C4'-P energy: -30.258
bonds (distance) P-C4' energy: -27.209
flat angles C4'-P-C4' energy: -32.666
flat angles P-C4'-P energy: -24.136
tors. eta vs tors. theta energy: -48.161
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: 10
=====================================
Write number: 406
Temperature: 1.000000
Total energy: -549.836549 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.836549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.368922 (E_RNA)
where:
Base-Base interactions energy: -388.012
where: short stacking energy: -153.256
Base-Backbone interact. energy: -0.002
local terms energy: -162.354783
where:
bonds (distance) C4'-P energy: -30.289
bonds (distance) P-C4' energy: -29.816
flat angles C4'-P-C4' energy: -28.670
flat angles P-C4'-P energy: -25.194
tors. eta vs tors. theta energy: -48.386
Dist. restrs. and SS energy: 0.532 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 406
Temperature: 1.050000
Total energy: -540.172674 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.172674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.465165 (E_RNA)
where:
Base-Base interactions energy: -392.384
where: short stacking energy: -152.582
Base-Backbone interact. energy: -0.003
local terms energy: -148.077503
where:
bonds (distance) C4'-P energy: -24.102
bonds (distance) P-C4' energy: -18.983
flat angles C4'-P-C4' energy: -33.504
flat angles P-C4'-P energy: -22.469
tors. eta vs tors. theta energy: -49.020
Dist. restrs. and SS energy: 0.292 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 406
Temperature: 1.100000
Total energy: -531.669460 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.669460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.014930 (E_RNA)
where:
Base-Base interactions energy: -379.151
where: short stacking energy: -150.637
Base-Backbone interact. energy: -0.004
local terms energy: -153.139137
where:
bonds (distance) C4'-P energy: -25.845
bonds (distance) P-C4' energy: -25.409
flat angles C4'-P-C4' energy: -32.794
flat angles P-C4'-P energy: -21.342
tors. eta vs tors. theta energy: -47.749
Dist. restrs. and SS energy: 0.345 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.280 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 406
Temperature: 1.150000
Total energy: -523.168337 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.168337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.355510 (E_RNA)
where:
Base-Base interactions energy: -391.162
where: short stacking energy: -155.396
Base-Backbone interact. energy: -0.168
local terms energy: -133.787162
where:
bonds (distance) C4'-P energy: -11.013
bonds (distance) P-C4' energy: -21.220
flat angles C4'-P-C4' energy: -30.217
flat angles P-C4'-P energy: -26.198
tors. eta vs tors. theta energy: -45.139
Dist. restrs. and SS energy: 0.187 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.761 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 406
Temperature: 1.200000
Total energy: -501.790855 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.790855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.066524 (E_RNA)
where:
Base-Base interactions energy: -367.259
where: short stacking energy: -136.505
Base-Backbone interact. energy: -0.037
local terms energy: -134.770716
where:
bonds (distance) C4'-P energy: -18.476
bonds (distance) P-C4' energy: -24.800
flat angles C4'-P-C4' energy: -27.840
flat angles P-C4'-P energy: -20.408
tors. eta vs tors. theta energy: -43.246
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: 8, replica: 1
=====================================
Write number: 406
Temperature: 1.250000
Total energy: -492.645654 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -492.645654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -492.986559 (E_RNA)
where:
Base-Base interactions energy: -364.647
where: short stacking energy: -143.757
Base-Backbone interact. energy: -0.023
local terms energy: -129.602825
where:
bonds (distance) C4'-P energy: -15.679
bonds (distance) P-C4' energy: -20.263
flat angles C4'-P-C4' energy: -29.139
flat angles P-C4'-P energy: -20.931
tors. eta vs tors. theta energy: -43.590
Dist. restrs. and SS energy: 0.341 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.287 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 406
Temperature: 1.300000
Total energy: -448.637419 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -448.637419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -454.304027 (E_RNA)
where:
Base-Base interactions energy: -319.105
where: short stacking energy: -123.755
Base-Backbone interact. energy: -0.955
local terms energy: -134.243878
where:
bonds (distance) C4'-P energy: -26.719
bonds (distance) P-C4' energy: -29.567
flat angles C4'-P-C4' energy: -21.430
flat angles P-C4'-P energy: -21.296
tors. eta vs tors. theta energy: -35.232
Dist. restrs. and SS energy: 5.667 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 406
Temperature: 1.350000
Total energy: -495.704211 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -495.704211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -496.111566 (E_RNA)
where:
Base-Base interactions energy: -367.029
where: short stacking energy: -144.394
Base-Backbone interact. energy: 1.610
local terms energy: -130.693288
where:
bonds (distance) C4'-P energy: -18.900
bonds (distance) P-C4' energy: -24.520
flat angles C4'-P-C4' energy: -23.444
flat angles P-C4'-P energy: -18.480
tors. eta vs tors. theta energy: -45.350
Dist. restrs. and SS energy: 0.407 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 407
Temperature: 0.900000
Total energy: -567.267842 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -567.267842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -567.586167 (E_RNA)
where:
Base-Base interactions energy: -401.487
where: short stacking energy: -163.082
Base-Backbone interact. energy: -0.001
local terms energy: -166.098145
where:
bonds (distance) C4'-P energy: -26.964
bonds (distance) P-C4' energy: -32.377
flat angles C4'-P-C4' energy: -35.905
flat angles P-C4'-P energy: -22.670
tors. eta vs tors. theta energy: -48.182
Dist. restrs. and SS energy: 0.318 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 407
Temperature: 0.950000
Total energy: -562.343019 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.343019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.511357 (E_RNA)
where:
Base-Base interactions energy: -397.428
where: short stacking energy: -158.544
Base-Backbone interact. energy: -0.002
local terms energy: -170.297920
where:
bonds (distance) C4'-P energy: -31.013
bonds (distance) P-C4' energy: -31.121
flat angles C4'-P-C4' energy: -32.900
flat angles P-C4'-P energy: -24.527
tors. eta vs tors. theta energy: -50.738
Dist. restrs. and SS energy: 0.168 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 5.216 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 407
Temperature: 1.000000
Total energy: -549.959945 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.959945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.254191 (E_RNA)
where:
Base-Base interactions energy: -387.354
where: short stacking energy: -153.851
Base-Backbone interact. energy: -0.414
local terms energy: -162.485657
where:
bonds (distance) C4'-P energy: -28.962
bonds (distance) P-C4' energy: -32.212
flat angles C4'-P-C4' energy: -29.435
flat angles P-C4'-P energy: -21.682
tors. eta vs tors. theta energy: -50.195
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: 5
=====================================
Write number: 407
Temperature: 1.050000
Total energy: -543.565862 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.565862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.083360 (E_RNA)
where:
Base-Base interactions energy: -382.726
where: short stacking energy: -151.065
Base-Backbone interact. energy: -0.002
local terms energy: -161.355771
where:
bonds (distance) C4'-P energy: -29.805
bonds (distance) P-C4' energy: -29.096
flat angles C4'-P-C4' energy: -30.953
flat angles P-C4'-P energy: -23.726
tors. eta vs tors. theta energy: -47.776
Dist. restrs. and SS energy: 0.517 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 407
Temperature: 1.100000
Total energy: -523.071084 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.071084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.754176 (E_RNA)
where:
Base-Base interactions energy: -373.908
where: short stacking energy: -143.439
Base-Backbone interact. energy: -0.004
local terms energy: -151.438737
where:
bonds (distance) C4'-P energy: -21.065
bonds (distance) P-C4' energy: -29.181
flat angles C4'-P-C4' energy: -29.587
flat angles P-C4'-P energy: -27.394
tors. eta vs tors. theta energy: -44.212
Dist. restrs. and SS energy: 0.683 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.596 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 407
Temperature: 1.150000
Total energy: -518.622615 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.622615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.904885 (E_RNA)
where:
Base-Base interactions energy: -377.283
where: short stacking energy: -143.493
Base-Backbone interact. energy: -0.155
local terms energy: -142.408488
where:
bonds (distance) C4'-P energy: -24.658
bonds (distance) P-C4' energy: -26.180
flat angles C4'-P-C4' energy: -27.052
flat angles P-C4'-P energy: -19.937
tors. eta vs tors. theta energy: -44.582
Dist. restrs. and SS energy: 0.282 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.941 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 407
Temperature: 1.200000
Total energy: -504.117516 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.117516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.289623 (E_RNA)
where:
Base-Base interactions energy: -374.316
where: short stacking energy: -132.155
Base-Backbone interact. energy: -0.078
local terms energy: -130.319126
where:
bonds (distance) C4'-P energy: -23.514
bonds (distance) P-C4' energy: -24.190
flat angles C4'-P-C4' energy: -24.582
flat angles P-C4'-P energy: -13.951
tors. eta vs tors. theta energy: -44.081
Dist. restrs. and SS energy: 0.172 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.424 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 407
Temperature: 1.250000
Total energy: -495.149552 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -495.149552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -495.825037 (E_RNA)
where:
Base-Base interactions energy: -354.041
where: short stacking energy: -138.418
Base-Backbone interact. energy: -0.728
local terms energy: -141.055978
where:
bonds (distance) C4'-P energy: -20.716
bonds (distance) P-C4' energy: -27.187
flat angles C4'-P-C4' energy: -31.921
flat angles P-C4'-P energy: -19.816
tors. eta vs tors. theta energy: -41.416
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: 9, replica: 3
=====================================
Write number: 407
Temperature: 1.300000
Total energy: -459.592284 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -459.592284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -460.005784 (E_RNA)
where:
Base-Base interactions energy: -337.668
where: short stacking energy: -115.023
Base-Backbone interact. energy: 8.199
local terms energy: -132.239981
where:
bonds (distance) C4'-P energy: -20.017
bonds (distance) P-C4' energy: -26.551
flat angles C4'-P-C4' energy: -29.228
flat angles P-C4'-P energy: -24.597
tors. eta vs tors. theta energy: -31.847
Dist. restrs. and SS energy: 0.413 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.703 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 407
Temperature: 1.350000
Total energy: -498.133796 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -498.133796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -498.502808 (E_RNA)
where:
Base-Base interactions energy: -359.961
where: short stacking energy: -138.330
Base-Backbone interact. energy: -0.061
local terms energy: -138.480180
where:
bonds (distance) C4'-P energy: -26.845
bonds (distance) P-C4' energy: -22.283
flat angles C4'-P-C4' energy: -26.275
flat angles P-C4'-P energy: -21.286
tors. eta vs tors. theta energy: -41.792
Dist. restrs. and SS energy: 0.369 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 408
Temperature: 0.900000
Total energy: -564.235563 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -564.235563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -564.638207 (E_RNA)
where:
Base-Base interactions energy: -388.302
where: short stacking energy: -156.055
Base-Backbone interact. energy: -0.279
local terms energy: -176.056832
where:
bonds (distance) C4'-P energy: -34.763
bonds (distance) P-C4' energy: -30.596
flat angles C4'-P-C4' energy: -31.867
flat angles P-C4'-P energy: -27.252
tors. eta vs tors. theta energy: -51.579
Dist. restrs. and SS energy: 0.403 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 408
Temperature: 0.950000
Total energy: -557.825837 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.825837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.975181 (E_RNA)
where:
Base-Base interactions energy: -402.082
where: short stacking energy: -151.801
Base-Backbone interact. energy: 0.976
local terms energy: -156.869654
where:
bonds (distance) C4'-P energy: -18.414
bonds (distance) P-C4' energy: -33.483
flat angles C4'-P-C4' energy: -35.001
flat angles P-C4'-P energy: -24.119
tors. eta vs tors. theta energy: -45.854
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: 3, replica: 2
=====================================
Write number: 408
Temperature: 1.000000
Total energy: -549.296229 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.296229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.746600 (E_RNA)
where:
Base-Base interactions energy: -398.251
where: short stacking energy: -160.941
Base-Backbone interact. energy: -0.000
local terms energy: -152.886231
where:
bonds (distance) C4'-P energy: -17.301
bonds (distance) P-C4' energy: -29.708
flat angles C4'-P-C4' energy: -33.401
flat angles P-C4'-P energy: -25.726
tors. eta vs tors. theta energy: -46.750
Dist. restrs. and SS energy: 0.450 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.391 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 408
Temperature: 1.050000
Total energy: -535.532686 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.532686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.849178 (E_RNA)
where:
Base-Base interactions energy: -376.937
where: short stacking energy: -145.069
Base-Backbone interact. energy: -0.595
local terms energy: -158.316397
where:
bonds (distance) C4'-P energy: -28.582
bonds (distance) P-C4' energy: -26.619
flat angles C4'-P-C4' energy: -33.747
flat angles P-C4'-P energy: -22.046
tors. eta vs tors. theta energy: -47.322
Dist. restrs. and SS energy: 0.316 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 408
Temperature: 1.100000
Total energy: -517.758076 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.758076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.012465 (E_RNA)
where:
Base-Base interactions energy: -371.217
where: short stacking energy: -142.855
Base-Backbone interact. energy: -0.082
local terms energy: -146.798786
where:
bonds (distance) C4'-P energy: -24.876
bonds (distance) P-C4' energy: -28.902
flat angles C4'-P-C4' energy: -26.302
flat angles P-C4'-P energy: -21.066
tors. eta vs tors. theta energy: -45.654
Dist. restrs. and SS energy: 0.254 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.086 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 408
Temperature: 1.150000
Total energy: -523.912848 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.912848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.175066 (E_RNA)
where:
Base-Base interactions energy: -379.535
where: short stacking energy: -142.797
Base-Backbone interact. energy: -0.003
local terms energy: -144.637240
where:
bonds (distance) C4'-P energy: -26.826
bonds (distance) P-C4' energy: -24.887
flat angles C4'-P-C4' energy: -28.304
flat angles P-C4'-P energy: -19.792
tors. eta vs tors. theta energy: -44.829
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: 1
=====================================
Write number: 408
Temperature: 1.200000
Total energy: -513.772478 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.772478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.074413 (E_RNA)
where:
Base-Base interactions energy: -381.243
where: short stacking energy: -144.987
Base-Backbone interact. energy: -0.095
local terms energy: -132.736753
where:
bonds (distance) C4'-P energy: -19.213
bonds (distance) P-C4' energy: -19.634
flat angles C4'-P-C4' energy: -29.700
flat angles P-C4'-P energy: -22.995
tors. eta vs tors. theta energy: -41.195
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: 6
=====================================
Write number: 408
Temperature: 1.250000
Total energy: -493.862415 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -493.862415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -494.056164 (E_RNA)
where:
Base-Base interactions energy: -350.381
where: short stacking energy: -129.854
Base-Backbone interact. energy: -0.477
local terms energy: -143.253344
where:
bonds (distance) C4'-P energy: -30.267
bonds (distance) P-C4' energy: -24.800
flat angles C4'-P-C4' energy: -30.199
flat angles P-C4'-P energy: -17.061
tors. eta vs tors. theta energy: -40.926
Dist. restrs. and SS energy: 0.194 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.056 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 408
Temperature: 1.300000
Total energy: -486.925498 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -486.925498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -489.017095 (E_RNA)
where:
Base-Base interactions energy: -356.936
where: short stacking energy: -142.269
Base-Backbone interact. energy: -0.004
local terms energy: -133.261534
where:
bonds (distance) C4'-P energy: -22.632
bonds (distance) P-C4' energy: -17.633
flat angles C4'-P-C4' energy: -31.024
flat angles P-C4'-P energy: -20.707
tors. eta vs tors. theta energy: -41.267
Dist. restrs. and SS energy: 2.092 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.185 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 408
Temperature: 1.350000
Total energy: -463.021861 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -463.021861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -465.939412 (E_RNA)
where:
Base-Base interactions energy: -342.943
where: short stacking energy: -130.942
Base-Backbone interact. energy: -0.625
local terms energy: -122.797224
where:
bonds (distance) C4'-P energy: -18.861
bonds (distance) P-C4' energy: -23.087
flat angles C4'-P-C4' energy: -30.139
flat angles P-C4'-P energy: -12.358
tors. eta vs tors. theta energy: -38.351
Dist. restrs. and SS energy: 2.918 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.426 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 409
Temperature: 0.900000
Total energy: -563.334059 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.334059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.671363 (E_RNA)
where:
Base-Base interactions energy: -394.103
where: short stacking energy: -156.717
Base-Backbone interact. energy: -0.240
local terms energy: -169.328382
where:
bonds (distance) C4'-P energy: -27.188
bonds (distance) P-C4' energy: -32.224
flat angles C4'-P-C4' energy: -35.642
flat angles P-C4'-P energy: -24.603
tors. eta vs tors. theta energy: -49.671
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: 2
=====================================
Write number: 409
Temperature: 0.950000
Total energy: -557.594306 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.594306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.015594 (E_RNA)
where:
Base-Base interactions energy: -398.184
where: short stacking energy: -160.301
Base-Backbone interact. energy: -0.003
local terms energy: -159.827984
where:
bonds (distance) C4'-P energy: -22.882
bonds (distance) P-C4' energy: -31.102
flat angles C4'-P-C4' energy: -33.415
flat angles P-C4'-P energy: -22.271
tors. eta vs tors. theta energy: -50.158
Dist. restrs. and SS energy: 0.421 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 409
Temperature: 1.000000
Total energy: -562.276182 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.276182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.504387 (E_RNA)
where:
Base-Base interactions energy: -397.817
where: short stacking energy: -157.345
Base-Backbone interact. energy: -0.001
local terms energy: -164.687260
where:
bonds (distance) C4'-P energy: -22.017
bonds (distance) P-C4' energy: -30.327
flat angles C4'-P-C4' energy: -35.788
flat angles P-C4'-P energy: -27.080
tors. eta vs tors. theta energy: -49.475
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: 4, replica: 5
=====================================
Write number: 409
Temperature: 1.050000
Total energy: -527.459868 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.459868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.860372 (E_RNA)
where:
Base-Base interactions energy: -378.268
where: short stacking energy: -147.956
Base-Backbone interact. energy: -0.241
local terms energy: -149.351754
where:
bonds (distance) C4'-P energy: -21.979
bonds (distance) P-C4' energy: -27.706
flat angles C4'-P-C4' energy: -29.638
flat angles P-C4'-P energy: -22.314
tors. eta vs tors. theta energy: -47.714
Dist. restrs. and SS energy: 0.401 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 409
Temperature: 1.100000
Total energy: -535.299489 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.299489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.686733 (E_RNA)
where:
Base-Base interactions energy: -383.882
where: short stacking energy: -148.602
Base-Backbone interact. energy: -0.013
local terms energy: -151.792402
where:
bonds (distance) C4'-P energy: -24.885
bonds (distance) P-C4' energy: -25.551
flat angles C4'-P-C4' energy: -32.401
flat angles P-C4'-P energy: -22.110
tors. eta vs tors. theta energy: -46.845
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: 1
=====================================
Write number: 409
Temperature: 1.150000
Total energy: -516.703688 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.703688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.169144 (E_RNA)
where:
Base-Base interactions energy: -365.974
where: short stacking energy: -140.938
Base-Backbone interact. energy: 0.617
local terms energy: -151.812410
where:
bonds (distance) C4'-P energy: -26.004
bonds (distance) P-C4' energy: -31.165
flat angles C4'-P-C4' energy: -27.493
flat angles P-C4'-P energy: -20.339
tors. eta vs tors. theta energy: -46.811
Dist. restrs. and SS energy: 0.465 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 409
Temperature: 1.200000
Total energy: -511.953080 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.953080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.208467 (E_RNA)
where:
Base-Base interactions energy: -376.297
where: short stacking energy: -146.683
Base-Backbone interact. energy: -0.031
local terms energy: -135.880745
where:
bonds (distance) C4'-P energy: -22.196
bonds (distance) P-C4' energy: -21.979
flat angles C4'-P-C4' energy: -27.769
flat angles P-C4'-P energy: -18.050
tors. eta vs tors. theta energy: -45.887
Dist. restrs. and SS energy: 0.255 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 409
Temperature: 1.250000
Total energy: -498.289577 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -498.289577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.257066 (E_RNA)
where:
Base-Base interactions energy: -366.086
where: short stacking energy: -145.396
Base-Backbone interact. energy: 0.741
local terms energy: -133.912225
where:
bonds (distance) C4'-P energy: -20.157
bonds (distance) P-C4' energy: -19.765
flat angles C4'-P-C4' energy: -29.462
flat angles P-C4'-P energy: -19.118
tors. eta vs tors. theta energy: -45.411
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: 9, replica: 6
=====================================
Write number: 409
Temperature: 1.300000
Total energy: -501.465697 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.465697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.604228 (E_RNA)
where:
Base-Base interactions energy: -365.321
where: short stacking energy: -140.247
Base-Backbone interact. energy: -0.024
local terms energy: -136.258859
where:
bonds (distance) C4'-P energy: -21.922
bonds (distance) P-C4' energy: -27.922
flat angles C4'-P-C4' energy: -23.155
flat angles P-C4'-P energy: -17.973
tors. eta vs tors. theta energy: -45.286
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: 3
=====================================
Write number: 409
Temperature: 1.350000
Total energy: -444.495786 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -444.495786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -447.464829 (E_RNA)
where:
Base-Base interactions energy: -325.053
where: short stacking energy: -124.475
Base-Backbone interact. energy: 3.404
local terms energy: -126.784273
where:
bonds (distance) C4'-P energy: -24.803
bonds (distance) P-C4' energy: -21.286
flat angles C4'-P-C4' energy: -31.981
flat angles P-C4'-P energy: -13.661
tors. eta vs tors. theta energy: -35.053
Dist. restrs. and SS energy: 2.969 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.968 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 410
Temperature: 0.900000
Total energy: -567.174468 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -567.174468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -567.287826 (E_RNA)
where:
Base-Base interactions energy: -404.062
where: short stacking energy: -162.315
Base-Backbone interact. energy: -0.003
local terms energy: -163.223182
where:
bonds (distance) C4'-P energy: -24.347
bonds (distance) P-C4' energy: -30.100
flat angles C4'-P-C4' energy: -35.783
flat angles P-C4'-P energy: -24.466
tors. eta vs tors. theta energy: -48.527
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: 4
=====================================
Write number: 410
Temperature: 0.950000
Total energy: -546.319399 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.319399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.553976 (E_RNA)
where:
Base-Base interactions energy: -393.502
where: short stacking energy: -153.932
Base-Backbone interact. energy: -0.001
local terms energy: -153.050344
where:
bonds (distance) C4'-P energy: -20.945
bonds (distance) P-C4' energy: -26.868
flat angles C4'-P-C4' energy: -30.218
flat angles P-C4'-P energy: -26.416
tors. eta vs tors. theta energy: -48.602
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: 410
Temperature: 1.000000
Total energy: -556.079318 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.079318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.588090 (E_RNA)
where:
Base-Base interactions energy: -395.226
where: short stacking energy: -155.964
Base-Backbone interact. energy: -0.007
local terms energy: -161.355667
where:
bonds (distance) C4'-P energy: -28.227
bonds (distance) P-C4' energy: -29.432
flat angles C4'-P-C4' energy: -32.468
flat angles P-C4'-P energy: -22.245
tors. eta vs tors. theta energy: -48.985
Dist. restrs. and SS energy: 0.509 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 410
Temperature: 1.050000
Total energy: -533.611519 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.611519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.934674 (E_RNA)
where:
Base-Base interactions energy: -380.053
where: short stacking energy: -144.737
Base-Backbone interact. energy: -0.154
local terms energy: -153.728041
where:
bonds (distance) C4'-P energy: -25.258
bonds (distance) P-C4' energy: -27.152
flat angles C4'-P-C4' energy: -35.124
flat angles P-C4'-P energy: -21.673
tors. eta vs tors. theta energy: -44.521
Dist. restrs. and SS energy: 0.323 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 410
Temperature: 1.100000
Total energy: -534.893073 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.893073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.957765 (E_RNA)
where:
Base-Base interactions energy: -392.306
where: short stacking energy: -150.275
Base-Backbone interact. energy: -0.042
local terms energy: -142.609767
where:
bonds (distance) C4'-P energy: -23.281
bonds (distance) P-C4' energy: -22.784
flat angles C4'-P-C4' energy: -30.734
flat angles P-C4'-P energy: -18.451
tors. eta vs tors. theta energy: -47.359
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: 1
=====================================
Write number: 410
Temperature: 1.150000
Total energy: -516.448209 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.448209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.594413 (E_RNA)
where:
Base-Base interactions energy: -375.927
where: short stacking energy: -145.229
Base-Backbone interact. energy: -0.034
local terms energy: -140.633540
where:
bonds (distance) C4'-P energy: -22.001
bonds (distance) P-C4' energy: -24.168
flat angles C4'-P-C4' energy: -30.510
flat angles P-C4'-P energy: -21.940
tors. eta vs tors. theta energy: -42.015
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: 410
Temperature: 1.200000
Total energy: -507.757911 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.757911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.963083 (E_RNA)
where:
Base-Base interactions energy: -366.516
where: short stacking energy: -138.377
Base-Backbone interact. energy: -0.007
local terms energy: -141.440528
where:
bonds (distance) C4'-P energy: -23.110
bonds (distance) P-C4' energy: -29.936
flat angles C4'-P-C4' energy: -28.432
flat angles P-C4'-P energy: -16.859
tors. eta vs tors. theta energy: -43.105
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: 9
=====================================
Write number: 410
Temperature: 1.250000
Total energy: -497.879896 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -497.879896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -498.094156 (E_RNA)
where:
Base-Base interactions energy: -369.645
where: short stacking energy: -138.449
Base-Backbone interact. energy: -0.016
local terms energy: -128.432769
where:
bonds (distance) C4'-P energy: -19.187
bonds (distance) P-C4' energy: -21.088
flat angles C4'-P-C4' energy: -27.488
flat angles P-C4'-P energy: -17.065
tors. eta vs tors. theta energy: -43.605
Dist. restrs. and SS energy: 0.214 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 410
Temperature: 1.300000
Total energy: -497.825925 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -497.825925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -498.363369 (E_RNA)
where:
Base-Base interactions energy: -366.191
where: short stacking energy: -135.974
Base-Backbone interact. energy: -0.107
local terms energy: -132.065559
where:
bonds (distance) C4'-P energy: -26.184
bonds (distance) P-C4' energy: -18.374
flat angles C4'-P-C4' energy: -24.947
flat angles P-C4'-P energy: -20.110
tors. eta vs tors. theta energy: -42.450
Dist. restrs. and SS energy: 0.537 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 410
Temperature: 1.350000
Total energy: -448.249200 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -448.249200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -448.901377 (E_RNA)
where:
Base-Base interactions energy: -331.402
where: short stacking energy: -121.570
Base-Backbone interact. energy: -0.278
local terms energy: -120.594726
where:
bonds (distance) C4'-P energy: -25.854
bonds (distance) P-C4' energy: -22.322
flat angles C4'-P-C4' energy: -23.882
flat angles P-C4'-P energy: -14.976
tors. eta vs tors. theta energy: -33.560
Dist. restrs. and SS energy: 0.652 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.374 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 411
Temperature: 0.900000
Total energy: -563.473199 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.473199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.839324 (E_RNA)
where:
Base-Base interactions energy: -395.190
where: short stacking energy: -160.593
Base-Backbone interact. energy: -0.024
local terms energy: -168.625374
where:
bonds (distance) C4'-P energy: -32.681
bonds (distance) P-C4' energy: -31.649
flat angles C4'-P-C4' energy: -32.712
flat angles P-C4'-P energy: -22.563
tors. eta vs tors. theta energy: -49.021
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: 411
Temperature: 0.950000
Total energy: -555.654584 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.654584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.991370 (E_RNA)
where:
Base-Base interactions energy: -398.086
where: short stacking energy: -157.498
Base-Backbone interact. energy: -0.128
local terms energy: -157.776721
where:
bonds (distance) C4'-P energy: -18.403
bonds (distance) P-C4' energy: -30.544
flat angles C4'-P-C4' energy: -33.937
flat angles P-C4'-P energy: -23.457
tors. eta vs tors. theta energy: -51.436
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: 10
=====================================
Write number: 411
Temperature: 1.000000
Total energy: -555.448534 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.448534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.672021 (E_RNA)
where:
Base-Base interactions energy: -391.880
where: short stacking energy: -155.696
Base-Backbone interact. energy: -0.177
local terms energy: -163.615417
where:
bonds (distance) C4'-P energy: -28.523
bonds (distance) P-C4' energy: -26.308
flat angles C4'-P-C4' energy: -31.893
flat angles P-C4'-P energy: -25.266
tors. eta vs tors. theta energy: -51.625
Dist. restrs. and SS energy: 0.223 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 411
Temperature: 1.050000
Total energy: -530.869130 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.869130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.176941 (E_RNA)
where:
Base-Base interactions energy: -382.780
where: short stacking energy: -148.119
Base-Backbone interact. energy: -0.192
local terms energy: -148.205683
where:
bonds (distance) C4'-P energy: -26.733
bonds (distance) P-C4' energy: -28.844
flat angles C4'-P-C4' energy: -27.917
flat angles P-C4'-P energy: -19.347
tors. eta vs tors. theta energy: -45.365
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: 5
=====================================
Write number: 411
Temperature: 1.100000
Total energy: -524.981868 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.981868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.302507 (E_RNA)
where:
Base-Base interactions energy: -375.597
where: short stacking energy: -146.916
Base-Backbone interact. energy: -0.012
local terms energy: -149.692722
where:
bonds (distance) C4'-P energy: -20.600
bonds (distance) P-C4' energy: -26.559
flat angles C4'-P-C4' energy: -31.377
flat angles P-C4'-P energy: -24.881
tors. eta vs tors. theta energy: -46.275
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: 1
=====================================
Write number: 411
Temperature: 1.150000
Total energy: -509.399693 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.399693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.614386 (E_RNA)
where:
Base-Base interactions energy: -374.081
where: short stacking energy: -141.475
Base-Backbone interact. energy: -0.326
local terms energy: -135.207405
where:
bonds (distance) C4'-P energy: -25.732
bonds (distance) P-C4' energy: -19.426
flat angles C4'-P-C4' energy: -28.879
flat angles P-C4'-P energy: -18.266
tors. eta vs tors. theta energy: -42.904
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: 7, replica: 7
=====================================
Write number: 411
Temperature: 1.200000
Total energy: -492.321438 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -492.321438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -492.864190 (E_RNA)
where:
Base-Base interactions energy: -349.339
where: short stacking energy: -129.777
Base-Backbone interact. energy: -0.256
local terms energy: -143.269054
where:
bonds (distance) C4'-P energy: -25.616
bonds (distance) P-C4' energy: -24.663
flat angles C4'-P-C4' energy: -29.828
flat angles P-C4'-P energy: -23.111
tors. eta vs tors. theta energy: -40.051
Dist. restrs. and SS energy: 0.543 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 411
Temperature: 1.250000
Total energy: -503.266753 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.266753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.428341 (E_RNA)
where:
Base-Base interactions energy: -371.340
where: short stacking energy: -149.551
Base-Backbone interact. energy: -0.016
local terms energy: -132.407995
where:
bonds (distance) C4'-P energy: -20.291
bonds (distance) P-C4' energy: -19.352
flat angles C4'-P-C4' energy: -29.882
flat angles P-C4'-P energy: -18.339
tors. eta vs tors. theta energy: -44.543
Dist. restrs. and SS energy: 0.162 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.335 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 411
Temperature: 1.300000
Total energy: -495.325348 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -495.325348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -495.526468 (E_RNA)
where:
Base-Base interactions energy: -356.603
where: short stacking energy: -136.309
Base-Backbone interact. energy: -0.315
local terms energy: -139.888647
where:
bonds (distance) C4'-P energy: -28.669
bonds (distance) P-C4' energy: -18.090
flat angles C4'-P-C4' energy: -26.323
flat angles P-C4'-P energy: -17.305
tors. eta vs tors. theta energy: -49.502
Dist. restrs. and SS energy: 0.201 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.280 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 411
Temperature: 1.350000
Total energy: -455.599178 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -455.599178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -458.593612 (E_RNA)
where:
Base-Base interactions energy: -323.996
where: short stacking energy: -127.593
Base-Backbone interact. energy: -0.254
local terms energy: -135.116772
where:
bonds (distance) C4'-P energy: -27.650
bonds (distance) P-C4' energy: -26.064
flat angles C4'-P-C4' energy: -27.243
flat angles P-C4'-P energy: -16.931
tors. eta vs tors. theta energy: -37.229
Dist. restrs. and SS energy: 2.994 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.773 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 412
Temperature: 0.900000
Total energy: -565.048412 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.048412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.397043 (E_RNA)
where:
Base-Base interactions energy: -400.556
where: short stacking energy: -156.236
Base-Backbone interact. energy: -0.001
local terms energy: -164.839611
where:
bonds (distance) C4'-P energy: -27.451
bonds (distance) P-C4' energy: -30.346
flat angles C4'-P-C4' energy: -34.175
flat angles P-C4'-P energy: -26.379
tors. eta vs tors. theta energy: -46.488
Dist. restrs. and SS energy: 0.349 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 412
Temperature: 0.950000
Total energy: -554.735376 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.735376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.864387 (E_RNA)
where:
Base-Base interactions energy: -395.226
where: short stacking energy: -158.496
Base-Backbone interact. energy: -0.128
local terms energy: -159.510936
where:
bonds (distance) C4'-P energy: -28.341
bonds (distance) P-C4' energy: -28.910
flat angles C4'-P-C4' energy: -30.995
flat angles P-C4'-P energy: -22.336
tors. eta vs tors. theta energy: -48.930
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: 10
=====================================
Write number: 412
Temperature: 1.000000
Total energy: -548.409995 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.409995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.758263 (E_RNA)
where:
Base-Base interactions energy: -388.933
where: short stacking energy: -151.206
Base-Backbone interact. energy: -0.633
local terms energy: -159.191548
where:
bonds (distance) C4'-P energy: -27.661
bonds (distance) P-C4' energy: -31.904
flat angles C4'-P-C4' energy: -29.661
flat angles P-C4'-P energy: -24.546
tors. eta vs tors. theta energy: -45.419
Dist. restrs. and SS energy: 0.348 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 412
Temperature: 1.050000
Total energy: -538.322638 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.322638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.968705 (E_RNA)
where:
Base-Base interactions energy: -385.817
where: short stacking energy: -152.164
Base-Backbone interact. energy: -0.001
local terms energy: -153.150067
where:
bonds (distance) C4'-P energy: -23.373
bonds (distance) P-C4' energy: -25.650
flat angles C4'-P-C4' energy: -30.862
flat angles P-C4'-P energy: -25.186
tors. eta vs tors. theta energy: -48.079
Dist. restrs. and SS energy: 0.646 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 412
Temperature: 1.100000
Total energy: -528.073443 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.073443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.375287 (E_RNA)
where:
Base-Base interactions energy: -380.696
where: short stacking energy: -150.486
Base-Backbone interact. energy: -0.004
local terms energy: -147.842681
where:
bonds (distance) C4'-P energy: -24.322
bonds (distance) P-C4' energy: -25.161
flat angles C4'-P-C4' energy: -33.486
flat angles P-C4'-P energy: -18.327
tors. eta vs tors. theta energy: -46.546
Dist. restrs. and SS energy: 0.302 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.168 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 412
Temperature: 1.150000
Total energy: -517.070333 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.070333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.779038 (E_RNA)
where:
Base-Base interactions energy: -371.965
where: short stacking energy: -147.712
Base-Backbone interact. energy: -0.086
local terms energy: -146.294943
where:
bonds (distance) C4'-P energy: -16.804
bonds (distance) P-C4' energy: -29.271
flat angles C4'-P-C4' energy: -30.143
flat angles P-C4'-P energy: -24.434
tors. eta vs tors. theta energy: -45.643
Dist. restrs. and SS energy: 0.709 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.567 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 412
Temperature: 1.200000
Total energy: -516.596604 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.596604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.918561 (E_RNA)
where:
Base-Base interactions energy: -375.267
where: short stacking energy: -147.437
Base-Backbone interact. energy: -0.007
local terms energy: -141.644190
where:
bonds (distance) C4'-P energy: -21.341
bonds (distance) P-C4' energy: -24.262
flat angles C4'-P-C4' energy: -28.107
flat angles P-C4'-P energy: -22.966
tors. eta vs tors. theta energy: -44.968
Dist. restrs. and SS energy: 0.322 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 412
Temperature: 1.250000
Total energy: -485.783032 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -485.783032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -486.724988 (E_RNA)
where:
Base-Base interactions energy: -346.505
where: short stacking energy: -127.124
Base-Backbone interact. energy: -1.283
local terms energy: -138.936891
where:
bonds (distance) C4'-P energy: -25.716
bonds (distance) P-C4' energy: -26.341
flat angles C4'-P-C4' energy: -29.620
flat angles P-C4'-P energy: -19.145
tors. eta vs tors. theta energy: -38.115
Dist. restrs. and SS energy: 0.942 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 412
Temperature: 1.300000
Total energy: -484.370342 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -484.370342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -484.674964 (E_RNA)
where:
Base-Base interactions energy: -354.991
where: short stacking energy: -138.120
Base-Backbone interact. energy: -0.095
local terms energy: -129.589239
where:
bonds (distance) C4'-P energy: -15.835
bonds (distance) P-C4' energy: -27.202
flat angles C4'-P-C4' energy: -23.597
flat angles P-C4'-P energy: -21.651
tors. eta vs tors. theta energy: -41.304
Dist. restrs. and SS energy: 0.305 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 412
Temperature: 1.350000
Total energy: -419.416920 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -419.416920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -423.515202 (E_RNA)
where:
Base-Base interactions energy: -303.807
where: short stacking energy: -111.887
Base-Backbone interact. energy: -0.893
local terms energy: -120.980955
where:
bonds (distance) C4'-P energy: -24.359
bonds (distance) P-C4' energy: -21.809
flat angles C4'-P-C4' energy: -29.216
flat angles P-C4'-P energy: -15.359
tors. eta vs tors. theta energy: -30.237
Dist. restrs. and SS energy: 4.098 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.165 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 413
Temperature: 0.900000
Total energy: -564.744225 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -564.744225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -564.826728 (E_RNA)
where:
Base-Base interactions energy: -410.343
where: short stacking energy: -163.910
Base-Backbone interact. energy: -0.006
local terms energy: -154.477340
where:
bonds (distance) C4'-P energy: -24.318
bonds (distance) P-C4' energy: -26.882
flat angles C4'-P-C4' energy: -30.180
flat angles P-C4'-P energy: -23.238
tors. eta vs tors. theta energy: -49.859
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: 2
=====================================
Write number: 413
Temperature: 0.950000
Total energy: -555.663453 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.663453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.731184 (E_RNA)
where:
Base-Base interactions energy: -394.520
where: short stacking energy: -154.727
Base-Backbone interact. energy: -0.015
local terms energy: -161.196425
where:
bonds (distance) C4'-P energy: -27.106
bonds (distance) P-C4' energy: -31.866
flat angles C4'-P-C4' energy: -29.883
flat angles P-C4'-P energy: -23.636
tors. eta vs tors. theta energy: -48.704
Dist. restrs. and SS energy: 0.068 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 413
Temperature: 1.000000
Total energy: -536.211710 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.211710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.470497 (E_RNA)
where:
Base-Base interactions energy: -392.522
where: short stacking energy: -150.419
Base-Backbone interact. energy: -0.032
local terms energy: -144.127760
where:
bonds (distance) C4'-P energy: -22.071
bonds (distance) P-C4' energy: -28.583
flat angles C4'-P-C4' energy: -29.888
flat angles P-C4'-P energy: -16.161
tors. eta vs tors. theta energy: -47.425
Dist. restrs. and SS energy: 0.259 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.211 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 413
Temperature: 1.050000
Total energy: -533.684973 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.684973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.814836 (E_RNA)
where:
Base-Base interactions energy: -383.168
where: short stacking energy: -147.353
Base-Backbone interact. energy: -0.024
local terms energy: -150.622722
where:
bonds (distance) C4'-P energy: -29.273
bonds (distance) P-C4' energy: -22.983
flat angles C4'-P-C4' energy: -30.980
flat angles P-C4'-P energy: -18.400
tors. eta vs tors. theta energy: -48.988
Dist. restrs. and SS energy: 0.130 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 413
Temperature: 1.100000
Total energy: -523.628369 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.628369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.827504 (E_RNA)
where:
Base-Base interactions energy: -374.677
where: short stacking energy: -146.508
Base-Backbone interact. energy: -0.084
local terms energy: -149.135941
where:
bonds (distance) C4'-P energy: -27.701
bonds (distance) P-C4' energy: -27.199
flat angles C4'-P-C4' energy: -25.545
flat angles P-C4'-P energy: -22.820
tors. eta vs tors. theta energy: -45.872
Dist. restrs. and SS energy: 0.199 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.070 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 413
Temperature: 1.150000
Total energy: -534.144645 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.144645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.260995 (E_RNA)
where:
Base-Base interactions energy: -384.423
where: short stacking energy: -151.944
Base-Backbone interact. energy: -0.019
local terms energy: -149.819105
where:
bonds (distance) C4'-P energy: -26.403
bonds (distance) P-C4' energy: -26.906
flat angles C4'-P-C4' energy: -28.289
flat angles P-C4'-P energy: -22.325
tors. eta vs tors. theta energy: -45.896
Dist. restrs. and SS energy: 0.116 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 413
Temperature: 1.200000
Total energy: -521.606465 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.606465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.418088 (E_RNA)
where:
Base-Base interactions energy: -376.900
where: short stacking energy: -145.556
Base-Backbone interact. energy: -0.009
local terms energy: -145.509075
where:
bonds (distance) C4'-P energy: -23.111
bonds (distance) P-C4' energy: -25.097
flat angles C4'-P-C4' energy: -29.508
flat angles P-C4'-P energy: -22.604
tors. eta vs tors. theta energy: -45.190
Dist. restrs. and SS energy: 0.812 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 413
Temperature: 1.250000
Total energy: -492.845206 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -492.845206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -493.026651 (E_RNA)
where:
Base-Base interactions energy: -371.322
where: short stacking energy: -148.370
Base-Backbone interact. energy: -0.001
local terms energy: -121.803388
where:
bonds (distance) C4'-P energy: -21.785
bonds (distance) P-C4' energy: -10.424
flat angles C4'-P-C4' energy: -24.730
flat angles P-C4'-P energy: -22.610
tors. eta vs tors. theta energy: -42.254
Dist. restrs. and SS energy: 0.181 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.100 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 413
Temperature: 1.300000
Total energy: -523.032461 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.032461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.401146 (E_RNA)
where:
Base-Base interactions energy: -375.100
where: short stacking energy: -150.555
Base-Backbone interact. energy: -0.002
local terms energy: -148.405239
where:
bonds (distance) C4'-P energy: -18.403
bonds (distance) P-C4' energy: -24.488
flat angles C4'-P-C4' energy: -32.358
flat angles P-C4'-P energy: -22.848
tors. eta vs tors. theta energy: -50.309
Dist. restrs. and SS energy: 0.369 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.106 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 413
Temperature: 1.350000
Total energy: -464.380797 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -464.380797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -467.738643 (E_RNA)
where:
Base-Base interactions energy: -343.742
where: short stacking energy: -127.953
Base-Backbone interact. energy: 4.004
local terms energy: -128.268808
where:
bonds (distance) C4'-P energy: -22.574
bonds (distance) P-C4' energy: -22.446
flat angles C4'-P-C4' energy: -23.523
flat angles P-C4'-P energy: -20.234
tors. eta vs tors. theta energy: -39.492
Dist. restrs. and SS energy: 3.358 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.269 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 414
Temperature: 0.900000
Total energy: -563.747345 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.747345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.874798 (E_RNA)
where:
Base-Base interactions energy: -397.954
where: short stacking energy: -156.117
Base-Backbone interact. energy: -0.001
local terms energy: -165.919013
where:
bonds (distance) C4'-P energy: -27.691
bonds (distance) P-C4' energy: -27.905
flat angles C4'-P-C4' energy: -32.013
flat angles P-C4'-P energy: -27.616
tors. eta vs tors. theta energy: -50.694
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: 4
=====================================
Write number: 414
Temperature: 0.950000
Total energy: -552.482202 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.482202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.701270 (E_RNA)
where:
Base-Base interactions energy: -395.205
where: short stacking energy: -154.526
Base-Backbone interact. energy: -0.020
local terms energy: -157.476070
where:
bonds (distance) C4'-P energy: -24.191
bonds (distance) P-C4' energy: -28.110
flat angles C4'-P-C4' energy: -32.320
flat angles P-C4'-P energy: -25.705
tors. eta vs tors. theta energy: -47.150
Dist. restrs. and SS energy: 0.219 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 414
Temperature: 1.000000
Total energy: -549.981279 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.981279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.335805 (E_RNA)
where:
Base-Base interactions energy: -386.798
where: short stacking energy: -156.908
Base-Backbone interact. energy: -0.004
local terms energy: -163.534436
where:
bonds (distance) C4'-P energy: -29.447
bonds (distance) P-C4' energy: -28.784
flat angles C4'-P-C4' energy: -32.270
flat angles P-C4'-P energy: -23.011
tors. eta vs tors. theta energy: -50.023
Dist. restrs. and SS energy: 0.355 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 414
Temperature: 1.050000
Total energy: -550.239595 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.239595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.445838 (E_RNA)
where:
Base-Base interactions energy: -394.809
where: short stacking energy: -161.251
Base-Backbone interact. energy: -0.002
local terms energy: -155.634613
where:
bonds (distance) C4'-P energy: -20.000
bonds (distance) P-C4' energy: -30.153
flat angles C4'-P-C4' energy: -33.681
flat angles P-C4'-P energy: -23.893
tors. eta vs tors. theta energy: -47.908
Dist. restrs. and SS energy: 0.206 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 414
Temperature: 1.100000
Total energy: -535.672914 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.672914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.836197 (E_RNA)
where:
Base-Base interactions energy: -383.195
where: short stacking energy: -148.915
Base-Backbone interact. energy: -0.003
local terms energy: -152.637406
where:
bonds (distance) C4'-P energy: -22.981
bonds (distance) P-C4' energy: -30.375
flat angles C4'-P-C4' energy: -31.248
flat angles P-C4'-P energy: -22.348
tors. eta vs tors. theta energy: -45.686
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: 8
=====================================
Write number: 414
Temperature: 1.150000
Total energy: -528.155354 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.155354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.034182 (E_RNA)
where:
Base-Base interactions energy: -376.219
where: short stacking energy: -150.805
Base-Backbone interact. energy: -0.004
local terms energy: -153.417279
where:
bonds (distance) C4'-P energy: -31.662
bonds (distance) P-C4' energy: -18.037
flat angles C4'-P-C4' energy: -32.814
flat angles P-C4'-P energy: -23.860
tors. eta vs tors. theta energy: -47.044
Dist. restrs. and SS energy: 0.879 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.607 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 414
Temperature: 1.200000
Total energy: -501.679817 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.679817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.263701 (E_RNA)
where:
Base-Base interactions energy: -356.855
where: short stacking energy: -144.383
Base-Backbone interact. energy: -0.243
local terms energy: -147.923989
where:
bonds (distance) C4'-P energy: -29.460
bonds (distance) P-C4' energy: -27.553
flat angles C4'-P-C4' energy: -27.240
flat angles P-C4'-P energy: -16.233
tors. eta vs tors. theta energy: -47.439
Dist. restrs. and SS energy: 0.584 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.758 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 414
Temperature: 1.250000
Total energy: -503.174257 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.174257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.586659 (E_RNA)
where:
Base-Base interactions energy: -363.735
where: short stacking energy: -133.893
Base-Backbone interact. energy: -0.045
local terms energy: -139.806438
where:
bonds (distance) C4'-P energy: -19.519
bonds (distance) P-C4' energy: -28.041
flat angles C4'-P-C4' energy: -31.345
flat angles P-C4'-P energy: -15.546
tors. eta vs tors. theta energy: -45.356
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: 9
=====================================
Write number: 414
Temperature: 1.300000
Total energy: -509.653932 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.653932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.222778 (E_RNA)
where:
Base-Base interactions energy: -369.191
where: short stacking energy: -138.661
Base-Backbone interact. energy: -0.005
local terms energy: -143.060985
where:
bonds (distance) C4'-P energy: -25.337
bonds (distance) P-C4' energy: -23.745
flat angles C4'-P-C4' energy: -28.041
flat angles P-C4'-P energy: -20.677
tors. eta vs tors. theta energy: -45.261
Dist. restrs. and SS energy: 0.569 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.035 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 414
Temperature: 1.350000
Total energy: -440.589143 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -440.589143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -442.494793 (E_RNA)
where:
Base-Base interactions energy: -329.790
where: short stacking energy: -113.011
Base-Backbone interact. energy: -0.159
local terms energy: -112.545675
where:
bonds (distance) C4'-P energy: -21.863
bonds (distance) P-C4' energy: -20.243
flat angles C4'-P-C4' energy: -20.011
flat angles P-C4'-P energy: -16.979
tors. eta vs tors. theta energy: -33.449
Dist. restrs. and SS energy: 1.906 (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: 2
=====================================
Write number: 415
Temperature: 0.900000
Total energy: -565.744638 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.744638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.834971 (E_RNA)
where:
Base-Base interactions energy: -403.463
where: short stacking energy: -159.253
Base-Backbone interact. energy: -0.001
local terms energy: -162.370212
where:
bonds (distance) C4'-P energy: -26.327
bonds (distance) P-C4' energy: -33.333
flat angles C4'-P-C4' energy: -30.504
flat angles P-C4'-P energy: -23.656
tors. eta vs tors. theta energy: -48.551
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: 2, replica: 4
=====================================
Write number: 415
Temperature: 0.950000
Total energy: -561.675531 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.675531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.973282 (E_RNA)
where:
Base-Base interactions energy: -396.927
where: short stacking energy: -154.703
Base-Backbone interact. energy: -0.596
local terms energy: -164.449833
where:
bonds (distance) C4'-P energy: -31.827
bonds (distance) P-C4' energy: -27.531
flat angles C4'-P-C4' energy: -30.487
flat angles P-C4'-P energy: -23.054
tors. eta vs tors. theta energy: -51.551
Dist. restrs. and SS energy: 0.298 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 415
Temperature: 1.000000
Total energy: -544.526375 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.526375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.578054 (E_RNA)
where:
Base-Base interactions energy: -391.600
where: short stacking energy: -159.492
Base-Backbone interact. energy: -0.003
local terms energy: -152.975562
where:
bonds (distance) C4'-P energy: -26.300
bonds (distance) P-C4' energy: -26.053
flat angles C4'-P-C4' energy: -27.639
flat angles P-C4'-P energy: -24.677
tors. eta vs tors. theta energy: -48.306
Dist. restrs. and SS energy: 0.052 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 415
Temperature: 1.050000
Total energy: -532.026855 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.026855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.231336 (E_RNA)
where:
Base-Base interactions energy: -380.119
where: short stacking energy: -154.026
Base-Backbone interact. energy: -0.008
local terms energy: -152.104257
where:
bonds (distance) C4'-P energy: -23.059
bonds (distance) P-C4' energy: -24.357
flat angles C4'-P-C4' energy: -30.000
flat angles P-C4'-P energy: -23.277
tors. eta vs tors. theta energy: -51.412
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: 10
=====================================
Write number: 415
Temperature: 1.100000
Total energy: -520.587031 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.587031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.875314 (E_RNA)
where:
Base-Base interactions energy: -368.550
where: short stacking energy: -147.251
Base-Backbone interact. energy: -0.001
local terms energy: -153.151387
where:
bonds (distance) C4'-P energy: -23.344
bonds (distance) P-C4' energy: -25.662
flat angles C4'-P-C4' energy: -29.467
flat angles P-C4'-P energy: -24.916
tors. eta vs tors. theta energy: -49.763
Dist. restrs. and SS energy: 0.288 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.827 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 415
Temperature: 1.150000
Total energy: -518.246587 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.246587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.676730 (E_RNA)
where:
Base-Base interactions energy: -374.406
where: short stacking energy: -149.890
Base-Backbone interact. energy: -0.690
local terms energy: -144.760824
where:
bonds (distance) C4'-P energy: -20.046
bonds (distance) P-C4' energy: -25.659
flat angles C4'-P-C4' energy: -30.753
flat angles P-C4'-P energy: -21.230
tors. eta vs tors. theta energy: -47.073
Dist. restrs. and SS energy: 0.430 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.180 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 415
Temperature: 1.200000
Total energy: -515.375479 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.375479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.625853 (E_RNA)
where:
Base-Base interactions energy: -378.871
where: short stacking energy: -145.856
Base-Backbone interact. energy: -0.043
local terms energy: -137.712676
where:
bonds (distance) C4'-P energy: -20.356
bonds (distance) P-C4' energy: -21.949
flat angles C4'-P-C4' energy: -27.445
flat angles P-C4'-P energy: -22.842
tors. eta vs tors. theta energy: -45.121
Dist. restrs. and SS energy: 1.250 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 415
Temperature: 1.250000
Total energy: -502.363178 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.363178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.266409 (E_RNA)
where:
Base-Base interactions energy: -368.607
where: short stacking energy: -148.780
Base-Backbone interact. energy: -0.015
local terms energy: -138.425439
where:
bonds (distance) C4'-P energy: -24.303
bonds (distance) P-C4' energy: -23.723
flat angles C4'-P-C4' energy: -29.519
flat angles P-C4'-P energy: -14.784
tors. eta vs tors. theta energy: -46.097
Dist. restrs. and SS energy: 0.903 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.781 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 415
Temperature: 1.300000
Total energy: -502.786371 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.786371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.921255 (E_RNA)
where:
Base-Base interactions energy: -363.617
where: short stacking energy: -142.160
Base-Backbone interact. energy: -0.021
local terms energy: -139.282876
where:
bonds (distance) C4'-P energy: -24.903
bonds (distance) P-C4' energy: -21.128
flat angles C4'-P-C4' energy: -27.406
flat angles P-C4'-P energy: -17.160
tors. eta vs tors. theta energy: -48.687
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: 10, replica: 3
=====================================
Write number: 415
Temperature: 1.350000
Total energy: -444.633076 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -444.633076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -445.981884 (E_RNA)
where:
Base-Base interactions energy: -336.197
where: short stacking energy: -116.672
Base-Backbone interact. energy: 0.748
local terms energy: -111.418405
where:
bonds (distance) C4'-P energy: -12.124
bonds (distance) P-C4' energy: -25.951
flat angles C4'-P-C4' energy: -23.330
flat angles P-C4'-P energy: -15.194
tors. eta vs tors. theta energy: -34.819
Dist. restrs. and SS energy: 1.349 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.885 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 416
Temperature: 0.900000
Total energy: -557.180425 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.180425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.622574 (E_RNA)
where:
Base-Base interactions energy: -400.078
where: short stacking energy: -161.971
Base-Backbone interact. energy: -0.002
local terms energy: -157.541975
where:
bonds (distance) C4'-P energy: -25.105
bonds (distance) P-C4' energy: -27.195
flat angles C4'-P-C4' energy: -32.919
flat angles P-C4'-P energy: -24.064
tors. eta vs tors. theta energy: -48.259
Dist. restrs. and SS energy: 0.442 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 416
Temperature: 0.950000
Total energy: -555.302699 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.302699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.490053 (E_RNA)
where:
Base-Base interactions energy: -396.766
where: short stacking energy: -158.432
Base-Backbone interact. energy: -0.008
local terms energy: -158.716189
where:
bonds (distance) C4'-P energy: -28.191
bonds (distance) P-C4' energy: -29.444
flat angles C4'-P-C4' energy: -33.498
flat angles P-C4'-P energy: -21.289
tors. eta vs tors. theta energy: -46.294
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: 6
=====================================
Write number: 416
Temperature: 1.000000
Total energy: -544.133967 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.133967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.563742 (E_RNA)
where:
Base-Base interactions energy: -388.858
where: short stacking energy: -149.920
Base-Backbone interact. energy: -0.003
local terms energy: -155.702538
where:
bonds (distance) C4'-P energy: -25.083
bonds (distance) P-C4' energy: -27.727
flat angles C4'-P-C4' energy: -32.049
flat angles P-C4'-P energy: -24.286
tors. eta vs tors. theta energy: -46.556
Dist. restrs. and SS energy: 0.430 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 416
Temperature: 1.050000
Total energy: -530.191085 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.191085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.446255 (E_RNA)
where:
Base-Base interactions energy: -373.956
where: short stacking energy: -141.039
Base-Backbone interact. energy: -0.214
local terms energy: -156.276316
where:
bonds (distance) C4'-P energy: -28.425
bonds (distance) P-C4' energy: -30.872
flat angles C4'-P-C4' energy: -31.631
flat angles P-C4'-P energy: -23.160
tors. eta vs tors. theta energy: -42.188
Dist. restrs. and SS energy: 0.255 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 416
Temperature: 1.100000
Total energy: -527.291606 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.291606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.642617 (E_RNA)
where:
Base-Base interactions energy: -385.476
where: short stacking energy: -145.535
Base-Backbone interact. energy: -0.008
local terms energy: -143.282076
where:
bonds (distance) C4'-P energy: -23.431
bonds (distance) P-C4' energy: -22.218
flat angles C4'-P-C4' energy: -28.035
flat angles P-C4'-P energy: -22.440
tors. eta vs tors. theta energy: -47.158
Dist. restrs. and SS energy: 0.351 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.123 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 416
Temperature: 1.150000
Total energy: -516.976359 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.976359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.897911 (E_RNA)
where:
Base-Base interactions energy: -363.644
where: short stacking energy: -145.500
Base-Backbone interact. energy: -0.003
local terms energy: -154.553518
where:
bonds (distance) C4'-P energy: -24.748
bonds (distance) P-C4' energy: -26.651
flat angles C4'-P-C4' energy: -30.932
flat angles P-C4'-P energy: -21.357
tors. eta vs tors. theta energy: -50.864
Dist. restrs. and SS energy: 0.922 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.302 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 416
Temperature: 1.200000
Total energy: -502.856344 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.856344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.067499 (E_RNA)
where:
Base-Base interactions energy: -362.162
where: short stacking energy: -145.802
Base-Backbone interact. energy: -0.183
local terms energy: -140.722470
where:
bonds (distance) C4'-P energy: -24.210
bonds (distance) P-C4' energy: -27.664
flat angles C4'-P-C4' energy: -29.724
flat angles P-C4'-P energy: -16.364
tors. eta vs tors. theta energy: -42.760
Dist. restrs. and SS energy: 0.211 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 416
Temperature: 1.250000
Total energy: -511.065334 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.065334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.361246 (E_RNA)
where:
Base-Base interactions energy: -369.430
where: short stacking energy: -143.863
Base-Backbone interact. energy: -0.007
local terms energy: -141.924685
where:
bonds (distance) C4'-P energy: -22.647
bonds (distance) P-C4' energy: -19.952
flat angles C4'-P-C4' energy: -29.534
flat angles P-C4'-P energy: -22.329
tors. eta vs tors. theta energy: -47.464
Dist. restrs. and SS energy: 0.296 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 416
Temperature: 1.300000
Total energy: -492.234411 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -492.234411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -492.495589 (E_RNA)
where:
Base-Base interactions energy: -360.222
where: short stacking energy: -133.223
Base-Backbone interact. energy: -0.106
local terms energy: -132.167441
where:
bonds (distance) C4'-P energy: -15.689
bonds (distance) P-C4' energy: -26.284
flat angles C4'-P-C4' energy: -26.687
flat angles P-C4'-P energy: -20.407
tors. eta vs tors. theta energy: -43.101
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: 3
=====================================
Write number: 416
Temperature: 1.350000
Total energy: -445.030966 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -445.030966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -447.652813 (E_RNA)
where:
Base-Base interactions energy: -322.176
where: short stacking energy: -130.232
Base-Backbone interact. energy: 0.771
local terms energy: -126.247584
where:
bonds (distance) C4'-P energy: -22.479
bonds (distance) P-C4' energy: -19.825
flat angles C4'-P-C4' energy: -26.962
flat angles P-C4'-P energy: -21.262
tors. eta vs tors. theta energy: -35.719
Dist. restrs. and SS energy: 2.622 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 417
Temperature: 0.900000
Total energy: -559.938507 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.938507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.060606 (E_RNA)
where:
Base-Base interactions energy: -399.490
where: short stacking energy: -158.839
Base-Backbone interact. energy: 1.095
local terms energy: -161.665818
where:
bonds (distance) C4'-P energy: -27.677
bonds (distance) P-C4' energy: -29.829
flat angles C4'-P-C4' energy: -33.468
flat angles P-C4'-P energy: -23.679
tors. eta vs tors. theta energy: -47.013
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: 6
=====================================
Write number: 417
Temperature: 0.950000
Total energy: -544.180717 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.180717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.625001 (E_RNA)
where:
Base-Base interactions energy: -389.746
where: short stacking energy: -152.162
Base-Backbone interact. energy: 0.874
local terms energy: -155.753399
where:
bonds (distance) C4'-P energy: -26.132
bonds (distance) P-C4' energy: -28.730
flat angles C4'-P-C4' energy: -30.458
flat angles P-C4'-P energy: -22.185
tors. eta vs tors. theta energy: -48.247
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: 2
=====================================
Write number: 417
Temperature: 1.000000
Total energy: -551.700349 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.700349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.777599 (E_RNA)
where:
Base-Base interactions energy: -399.412
where: short stacking energy: -157.131
Base-Backbone interact. energy: -0.420
local terms energy: -151.945978
where:
bonds (distance) C4'-P energy: -27.022
bonds (distance) P-C4' energy: -25.255
flat angles C4'-P-C4' energy: -31.801
flat angles P-C4'-P energy: -20.753
tors. eta vs tors. theta energy: -47.115
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: 7
=====================================
Write number: 417
Temperature: 1.050000
Total energy: -527.773687 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.773687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.958212 (E_RNA)
where:
Base-Base interactions energy: -376.179
where: short stacking energy: -138.756
Base-Backbone interact. energy: -0.022
local terms energy: -151.757246
where:
bonds (distance) C4'-P energy: -29.006
bonds (distance) P-C4' energy: -26.898
flat angles C4'-P-C4' energy: -29.183
flat angles P-C4'-P energy: -21.865
tors. eta vs tors. theta energy: -44.805
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: 1
=====================================
Write number: 417
Temperature: 1.100000
Total energy: -518.739793 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.739793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.176705 (E_RNA)
where:
Base-Base interactions energy: -368.346
where: short stacking energy: -147.571
Base-Backbone interact. energy: -0.095
local terms energy: -150.736164
where:
bonds (distance) C4'-P energy: -19.945
bonds (distance) P-C4' energy: -29.114
flat angles C4'-P-C4' energy: -31.599
flat angles P-C4'-P energy: -24.282
tors. eta vs tors. theta energy: -45.796
Dist. restrs. and SS energy: 0.437 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 417
Temperature: 1.150000
Total energy: -501.013736 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.013736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.125927 (E_RNA)
where:
Base-Base interactions energy: -374.052
where: short stacking energy: -142.236
Base-Backbone interact. energy: -0.003
local terms energy: -128.131680
where:
bonds (distance) C4'-P energy: -14.682
bonds (distance) P-C4' energy: -19.635
flat angles C4'-P-C4' energy: -22.810
flat angles P-C4'-P energy: -23.211
tors. eta vs tors. theta energy: -47.794
Dist. restrs. and SS energy: 0.112 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.061 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 417
Temperature: 1.200000
Total energy: -522.157436 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.157436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.741320 (E_RNA)
where:
Base-Base interactions energy: -382.808
where: short stacking energy: -152.896
Base-Backbone interact. energy: -0.160
local terms energy: -139.773220
where:
bonds (distance) C4'-P energy: -23.067
bonds (distance) P-C4' energy: -18.821
flat angles C4'-P-C4' energy: -32.717
flat angles P-C4'-P energy: -20.022
tors. eta vs tors. theta energy: -45.146
Dist. restrs. and SS energy: 0.584 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 417
Temperature: 1.250000
Total energy: -513.628915 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.628915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.902862 (E_RNA)
where:
Base-Base interactions energy: -373.134
where: short stacking energy: -148.358
Base-Backbone interact. energy: -0.143
local terms energy: -140.625390
where:
bonds (distance) C4'-P energy: -21.678
bonds (distance) P-C4' energy: -24.416
flat angles C4'-P-C4' energy: -29.952
flat angles P-C4'-P energy: -19.326
tors. eta vs tors. theta energy: -45.253
Dist. restrs. and SS energy: 0.274 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 417
Temperature: 1.300000
Total energy: -497.176298 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -497.176298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -497.665358 (E_RNA)
where:
Base-Base interactions energy: -365.616
where: short stacking energy: -139.670
Base-Backbone interact. energy: -0.003
local terms energy: -132.047110
where:
bonds (distance) C4'-P energy: -25.575
bonds (distance) P-C4' energy: -18.972
flat angles C4'-P-C4' energy: -24.155
flat angles P-C4'-P energy: -18.288
tors. eta vs tors. theta energy: -45.057
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: 3
=====================================
Write number: 417
Temperature: 1.350000
Total energy: -444.392794 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -444.392794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -445.647896 (E_RNA)
where:
Base-Base interactions energy: -327.834
where: short stacking energy: -116.064
Base-Backbone interact. energy: -1.584
local terms energy: -116.309250
where:
bonds (distance) C4'-P energy: -18.271
bonds (distance) P-C4' energy: -28.884
flat angles C4'-P-C4' energy: -23.104
flat angles P-C4'-P energy: -15.836
tors. eta vs tors. theta energy: -30.213
Dist. restrs. and SS energy: 1.255 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.079 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 418
Temperature: 0.900000
Total energy: -554.599361 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.599361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.815206 (E_RNA)
where:
Base-Base interactions energy: -392.833
where: short stacking energy: -156.482
Base-Backbone interact. energy: -0.016
local terms energy: -163.443166
where:
bonds (distance) C4'-P energy: -31.665
bonds (distance) P-C4' energy: -23.416
flat angles C4'-P-C4' energy: -32.475
flat angles P-C4'-P energy: -28.356
tors. eta vs tors. theta energy: -47.531
Dist. restrs. and SS energy: 0.216 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.477 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 418
Temperature: 0.950000
Total energy: -559.383747 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.383747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.681761 (E_RNA)
where:
Base-Base interactions energy: -395.830
where: short stacking energy: -152.120
Base-Backbone interact. energy: -0.001
local terms energy: -163.850614
where:
bonds (distance) C4'-P energy: -29.686
bonds (distance) P-C4' energy: -28.187
flat angles C4'-P-C4' energy: -32.073
flat angles P-C4'-P energy: -26.593
tors. eta vs tors. theta energy: -47.311
Dist. restrs. and SS energy: 0.298 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 418
Temperature: 1.000000
Total energy: -536.334383 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.334383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.713906 (E_RNA)
where:
Base-Base interactions energy: -380.968
where: short stacking energy: -146.183
Base-Backbone interact. energy: -0.277
local terms energy: -158.679511
where:
bonds (distance) C4'-P energy: -26.513
bonds (distance) P-C4' energy: -32.940
flat angles C4'-P-C4' energy: -29.179
flat angles P-C4'-P energy: -23.434
tors. eta vs tors. theta energy: -46.614
Dist. restrs. and SS energy: 0.380 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.210 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 418
Temperature: 1.050000
Total energy: -551.940923 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.940923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.055911 (E_RNA)
where:
Base-Base interactions energy: -389.095
where: short stacking energy: -152.810
Base-Backbone interact. energy: -0.000
local terms energy: -162.960572
where:
bonds (distance) C4'-P energy: -27.117
bonds (distance) P-C4' energy: -31.181
flat angles C4'-P-C4' energy: -28.603
flat angles P-C4'-P energy: -25.616
tors. eta vs tors. theta energy: -50.444
Dist. restrs. and SS energy: 0.115 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 418
Temperature: 1.100000
Total energy: -511.523479 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.523479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.221800 (E_RNA)
where:
Base-Base interactions energy: -374.050
where: short stacking energy: -143.420
Base-Backbone interact. energy: -0.145
local terms energy: -138.025820
where:
bonds (distance) C4'-P energy: -22.717
bonds (distance) P-C4' energy: -20.463
flat angles C4'-P-C4' energy: -33.080
flat angles P-C4'-P energy: -17.718
tors. eta vs tors. theta energy: -44.048
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: 6, replica: 1
=====================================
Write number: 418
Temperature: 1.150000
Total energy: -512.076104 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.076104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.817015 (E_RNA)
where:
Base-Base interactions energy: -375.508
where: short stacking energy: -145.123
Base-Backbone interact. energy: -0.003
local terms energy: -138.833017
where:
bonds (distance) C4'-P energy: -23.396
bonds (distance) P-C4' energy: -20.644
flat angles C4'-P-C4' energy: -32.060
flat angles P-C4'-P energy: -18.611
tors. eta vs tors. theta energy: -44.123
Dist. restrs. and SS energy: 0.741 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.527 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 418
Temperature: 1.200000
Total energy: -519.039612 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.039612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.443489 (E_RNA)
where:
Base-Base interactions energy: -367.708
where: short stacking energy: -140.360
Base-Backbone interact. energy: -0.001
local terms energy: -151.734607
where:
bonds (distance) C4'-P energy: -26.398
bonds (distance) P-C4' energy: -25.024
flat angles C4'-P-C4' energy: -30.720
flat angles P-C4'-P energy: -26.685
tors. eta vs tors. theta energy: -42.908
Dist. restrs. and SS energy: 0.404 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 418
Temperature: 1.250000
Total energy: -511.049366 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.049366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.240380 (E_RNA)
where:
Base-Base interactions energy: -373.420
where: short stacking energy: -142.577
Base-Backbone interact. energy: -0.001
local terms energy: -139.593553
where:
bonds (distance) C4'-P energy: -20.206
bonds (distance) P-C4' energy: -22.036
flat angles C4'-P-C4' energy: -28.010
flat angles P-C4'-P energy: -21.947
tors. eta vs tors. theta energy: -47.394
Dist. restrs. and SS energy: 0.191 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.774 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 418
Temperature: 1.300000
Total energy: -500.994833 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.994833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.357838 (E_RNA)
where:
Base-Base interactions energy: -356.887
where: short stacking energy: -132.151
Base-Backbone interact. energy: -0.116
local terms energy: -144.354796
where:
bonds (distance) C4'-P energy: -20.894
bonds (distance) P-C4' energy: -30.934
flat angles C4'-P-C4' energy: -27.749
flat angles P-C4'-P energy: -21.572
tors. eta vs tors. theta energy: -43.206
Dist. restrs. and SS energy: 0.363 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 418
Temperature: 1.350000
Total energy: -458.644317 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -458.644317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -459.904127 (E_RNA)
where:
Base-Base interactions energy: -342.018
where: short stacking energy: -134.274
Base-Backbone interact. energy: 2.363
local terms energy: -120.249820
where:
bonds (distance) C4'-P energy: -28.320
bonds (distance) P-C4' energy: -13.786
flat angles C4'-P-C4' energy: -26.887
flat angles P-C4'-P energy: -14.329
tors. eta vs tors. theta energy: -36.927
Dist. restrs. and SS energy: 1.260 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 419
Temperature: 0.900000
Total energy: -557.382214 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.382214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.978492 (E_RNA)
where:
Base-Base interactions energy: -394.433
where: short stacking energy: -160.684
Base-Backbone interact. energy: -0.070
local terms energy: -163.474776
where:
bonds (distance) C4'-P energy: -28.951
bonds (distance) P-C4' energy: -24.583
flat angles C4'-P-C4' energy: -33.368
flat angles P-C4'-P energy: -26.528
tors. eta vs tors. theta energy: -50.044
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: 4
=====================================
Write number: 419
Temperature: 0.950000
Total energy: -551.187818 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.187818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.467748 (E_RNA)
where:
Base-Base interactions energy: -385.165
where: short stacking energy: -155.945
Base-Backbone interact. energy: -0.454
local terms energy: -165.848913
where:
bonds (distance) C4'-P energy: -27.666
bonds (distance) P-C4' energy: -32.384
flat angles C4'-P-C4' energy: -29.753
flat angles P-C4'-P energy: -26.814
tors. eta vs tors. theta energy: -49.233
Dist. restrs. and SS energy: 0.280 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 419
Temperature: 1.000000
Total energy: -546.921758 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.921758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.117533 (E_RNA)
where:
Base-Base interactions energy: -386.085
where: short stacking energy: -156.256
Base-Backbone interact. energy: -0.109
local terms energy: -160.950605
where:
bonds (distance) C4'-P energy: -30.553
bonds (distance) P-C4' energy: -31.667
flat angles C4'-P-C4' energy: -31.872
flat angles P-C4'-P energy: -21.878
tors. eta vs tors. theta energy: -44.981
Dist. restrs. and SS energy: 0.196 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.027 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 419
Temperature: 1.050000
Total energy: -545.016349 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.016349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.480988 (E_RNA)
where:
Base-Base interactions energy: -396.197
where: short stacking energy: -159.899
Base-Backbone interact. energy: -0.001
local terms energy: -149.374241
where:
bonds (distance) C4'-P energy: -18.667
bonds (distance) P-C4' energy: -32.426
flat angles C4'-P-C4' energy: -30.339
flat angles P-C4'-P energy: -18.506
tors. eta vs tors. theta energy: -49.436
Dist. restrs. and SS energy: 0.465 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.091 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 419
Temperature: 1.100000
Total energy: -522.472566 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.472566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.819326 (E_RNA)
where:
Base-Base interactions energy: -371.119
where: short stacking energy: -145.205
Base-Backbone interact. energy: -0.002
local terms energy: -151.698604
where:
bonds (distance) C4'-P energy: -28.992
bonds (distance) P-C4' energy: -27.688
flat angles C4'-P-C4' energy: -29.201
flat angles P-C4'-P energy: -19.611
tors. eta vs tors. theta energy: -46.207
Dist. restrs. and SS energy: 0.347 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 419
Temperature: 1.150000
Total energy: -517.439763 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.439763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.596589 (E_RNA)
where:
Base-Base interactions energy: -377.301
where: short stacking energy: -141.435
Base-Backbone interact. energy: -0.002
local terms energy: -140.293814
where:
bonds (distance) C4'-P energy: -24.915
bonds (distance) P-C4' energy: -21.731
flat angles C4'-P-C4' energy: -30.456
flat angles P-C4'-P energy: -19.800
tors. eta vs tors. theta energy: -43.392
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: 1
=====================================
Write number: 419
Temperature: 1.200000
Total energy: -512.294799 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.294799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.390849 (E_RNA)
where:
Base-Base interactions energy: -368.393
where: short stacking energy: -138.318
Base-Backbone interact. energy: -0.191
local terms energy: -144.217039
where:
bonds (distance) C4'-P energy: -27.287
bonds (distance) P-C4' energy: -25.568
flat angles C4'-P-C4' energy: -27.982
flat angles P-C4'-P energy: -19.687
tors. eta vs tors. theta energy: -43.693
Dist. restrs. and SS energy: 0.096 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.410 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 419
Temperature: 1.250000
Total energy: -518.306105 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.306105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.590314 (E_RNA)
where:
Base-Base interactions energy: -365.243
where: short stacking energy: -141.741
Base-Backbone interact. energy: -0.246
local terms energy: -153.100686
where:
bonds (distance) C4'-P energy: -28.594
bonds (distance) P-C4' energy: -27.910
flat angles C4'-P-C4' energy: -31.331
flat angles P-C4'-P energy: -20.039
tors. eta vs tors. theta energy: -45.227
Dist. restrs. and SS energy: 0.284 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 419
Temperature: 1.300000
Total energy: -508.579319 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.579319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.827832 (E_RNA)
where:
Base-Base interactions energy: -371.245
where: short stacking energy: -137.697
Base-Backbone interact. energy: 0.007
local terms energy: -137.590258
where:
bonds (distance) C4'-P energy: -22.669
bonds (distance) P-C4' energy: -19.431
flat angles C4'-P-C4' energy: -29.500
flat angles P-C4'-P energy: -20.015
tors. eta vs tors. theta energy: -45.975
Dist. restrs. and SS energy: 0.249 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 419
Temperature: 1.350000
Total energy: -443.236682 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -443.236682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -445.703297 (E_RNA)
where:
Base-Base interactions energy: -333.653
where: short stacking energy: -126.744
Base-Backbone interact. energy: -0.035
local terms energy: -115.977581
where:
bonds (distance) C4'-P energy: -15.407
bonds (distance) P-C4' energy: -23.949
flat angles C4'-P-C4' energy: -23.387
flat angles P-C4'-P energy: -18.921
tors. eta vs tors. theta energy: -34.314
Dist. restrs. and SS energy: 2.467 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.962 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 420
Temperature: 0.900000
Total energy: -569.432379 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -569.432379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -569.718460 (E_RNA)
where:
Base-Base interactions energy: -397.011
where: short stacking energy: -159.891
Base-Backbone interact. energy: -0.012
local terms energy: -172.695559
where:
bonds (distance) C4'-P energy: -32.379
bonds (distance) P-C4' energy: -30.159
flat angles C4'-P-C4' energy: -33.676
flat angles P-C4'-P energy: -27.090
tors. eta vs tors. theta energy: -49.392
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: 6
=====================================
Write number: 420
Temperature: 0.950000
Total energy: -552.451018 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.451018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.765457 (E_RNA)
where:
Base-Base interactions energy: -391.201
where: short stacking energy: -153.227
Base-Backbone interact. energy: -0.007
local terms energy: -161.557459
where:
bonds (distance) C4'-P energy: -28.649
bonds (distance) P-C4' energy: -30.882
flat angles C4'-P-C4' energy: -28.466
flat angles P-C4'-P energy: -23.756
tors. eta vs tors. theta energy: -49.804
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: 7
=====================================
Write number: 420
Temperature: 1.000000
Total energy: -551.452879 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.452879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.722732 (E_RNA)
where:
Base-Base interactions energy: -396.536
where: short stacking energy: -159.330
Base-Backbone interact. energy: -0.041
local terms energy: -155.145941
where:
bonds (distance) C4'-P energy: -25.077
bonds (distance) P-C4' energy: -28.067
flat angles C4'-P-C4' energy: -29.696
flat angles P-C4'-P energy: -22.004
tors. eta vs tors. theta energy: -50.302
Dist. restrs. and SS energy: 0.270 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 420
Temperature: 1.050000
Total energy: -545.168036 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.168036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.670709 (E_RNA)
where:
Base-Base interactions energy: -382.315
where: short stacking energy: -156.109
Base-Backbone interact. energy: -0.009
local terms energy: -164.854122
where:
bonds (distance) C4'-P energy: -28.657
bonds (distance) P-C4' energy: -33.342
flat angles C4'-P-C4' energy: -31.064
flat angles P-C4'-P energy: -26.097
tors. eta vs tors. theta energy: -45.694
Dist. restrs. and SS energy: 0.503 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.507 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 420
Temperature: 1.100000
Total energy: -521.912510 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.912510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.583495 (E_RNA)
where:
Base-Base interactions energy: -374.364
where: short stacking energy: -145.220
Base-Backbone interact. energy: -0.287
local terms energy: -147.932700
where:
bonds (distance) C4'-P energy: -23.327
bonds (distance) P-C4' energy: -28.076
flat angles C4'-P-C4' energy: -25.821
flat angles P-C4'-P energy: -22.580
tors. eta vs tors. theta energy: -48.129
Dist. restrs. and SS energy: 0.671 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 420
Temperature: 1.150000
Total energy: -524.737806 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.737806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.042931 (E_RNA)
where:
Base-Base interactions energy: -372.216
where: short stacking energy: -146.773
Base-Backbone interact. energy: -0.000
local terms energy: -153.906767
where:
bonds (distance) C4'-P energy: -22.981
bonds (distance) P-C4' energy: -26.309
flat angles C4'-P-C4' energy: -31.000
flat angles P-C4'-P energy: -26.035
tors. eta vs tors. theta energy: -47.583
Dist. restrs. and SS energy: 0.305 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.081 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 420
Temperature: 1.200000
Total energy: -504.966233 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.966233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.480462 (E_RNA)
where:
Base-Base interactions energy: -355.757
where: short stacking energy: -134.418
Base-Backbone interact. energy: -0.300
local terms energy: -149.605854
where:
bonds (distance) C4'-P energy: -30.993
bonds (distance) P-C4' energy: -23.416
flat angles C4'-P-C4' energy: -32.900
flat angles P-C4'-P energy: -19.623
tors. eta vs tors. theta energy: -42.674
Dist. restrs. and SS energy: 0.514 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.182 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 420
Temperature: 1.250000
Total energy: -498.323666 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -498.323666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -498.576483 (E_RNA)
where:
Base-Base interactions energy: -361.931
where: short stacking energy: -137.857
Base-Backbone interact. energy: -0.196
local terms energy: -136.450191
where:
bonds (distance) C4'-P energy: -18.977
bonds (distance) P-C4' energy: -27.885
flat angles C4'-P-C4' energy: -28.372
flat angles P-C4'-P energy: -18.660
tors. eta vs tors. theta energy: -42.556
Dist. restrs. and SS energy: 0.253 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 420
Temperature: 1.300000
Total energy: -486.179796 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -486.179796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -486.289436 (E_RNA)
where:
Base-Base interactions energy: -353.325
where: short stacking energy: -127.826
Base-Backbone interact. energy: -0.122
local terms energy: -132.943530
where:
bonds (distance) C4'-P energy: -22.464
bonds (distance) P-C4' energy: -22.718
flat angles C4'-P-C4' energy: -30.583
flat angles P-C4'-P energy: -16.202
tors. eta vs tors. theta energy: -40.977
Dist. restrs. and SS energy: 0.110 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.101 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 420
Temperature: 1.350000
Total energy: -442.956463 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -442.956463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -443.567951 (E_RNA)
where:
Base-Base interactions energy: -319.802
where: short stacking energy: -114.113
Base-Backbone interact. energy: -0.896
local terms energy: -125.062130
where:
bonds (distance) C4'-P energy: -15.621
bonds (distance) P-C4' energy: -27.769
flat angles C4'-P-C4' energy: -26.233
flat angles P-C4'-P energy: -18.767
tors. eta vs tors. theta energy: -36.673
Dist. restrs. and SS energy: 0.611 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.192 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 421
Temperature: 0.900000
Total energy: -567.207016 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -567.207016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -567.404477 (E_RNA)
where:
Base-Base interactions energy: -401.619
where: short stacking energy: -159.797
Base-Backbone interact. energy: -0.005
local terms energy: -165.779752
where:
bonds (distance) C4'-P energy: -25.879
bonds (distance) P-C4' energy: -31.360
flat angles C4'-P-C4' energy: -33.113
flat angles P-C4'-P energy: -23.256
tors. eta vs tors. theta energy: -52.171
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: 421
Temperature: 0.950000
Total energy: -556.186776 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.186776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.533573 (E_RNA)
where:
Base-Base interactions energy: -394.997
where: short stacking energy: -157.005
Base-Backbone interact. energy: -0.003
local terms energy: -161.741450
where:
bonds (distance) C4'-P energy: -26.233
bonds (distance) P-C4' energy: -31.424
flat angles C4'-P-C4' energy: -29.191
flat angles P-C4'-P energy: -23.654
tors. eta vs tors. theta energy: -51.239
Dist. restrs. and SS energy: 0.347 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.208 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 421
Temperature: 1.000000
Total energy: -544.144984 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.144984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.281986 (E_RNA)
where:
Base-Base interactions energy: -391.142
where: short stacking energy: -149.787
Base-Backbone interact. energy: -0.012
local terms energy: -153.128483
where:
bonds (distance) C4'-P energy: -27.982
bonds (distance) P-C4' energy: -25.940
flat angles C4'-P-C4' energy: -31.502
flat angles P-C4'-P energy: -18.983
tors. eta vs tors. theta energy: -48.721
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: 4, replica: 9
=====================================
Write number: 421
Temperature: 1.050000
Total energy: -530.958382 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.958382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.047669 (E_RNA)
where:
Base-Base interactions energy: -381.132
where: short stacking energy: -146.831
Base-Backbone interact. energy: -0.412
local terms energy: -149.503465
where:
bonds (distance) C4'-P energy: -30.906
bonds (distance) P-C4' energy: -22.863
flat angles C4'-P-C4' energy: -27.793
flat angles P-C4'-P energy: -23.768
tors. eta vs tors. theta energy: -44.174
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: 2
=====================================
Write number: 421
Temperature: 1.100000
Total energy: -544.376167 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.376167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.719461 (E_RNA)
where:
Base-Base interactions energy: -383.267
where: short stacking energy: -152.927
Base-Backbone interact. energy: -0.006
local terms energy: -161.446913
where:
bonds (distance) C4'-P energy: -23.990
bonds (distance) P-C4' energy: -32.280
flat angles C4'-P-C4' energy: -31.886
flat angles P-C4'-P energy: -23.335
tors. eta vs tors. theta energy: -49.956
Dist. restrs. and SS energy: 0.343 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 421
Temperature: 1.150000
Total energy: -524.640457 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.640457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.822453 (E_RNA)
where:
Base-Base interactions energy: -379.358
where: short stacking energy: -149.300
Base-Backbone interact. energy: -0.002
local terms energy: -145.462222
where:
bonds (distance) C4'-P energy: -20.722
bonds (distance) P-C4' energy: -22.058
flat angles C4'-P-C4' energy: -30.736
flat angles P-C4'-P energy: -22.543
tors. eta vs tors. theta energy: -49.404
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: 5
=====================================
Write number: 421
Temperature: 1.200000
Total energy: -521.732884 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.732884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.092585 (E_RNA)
where:
Base-Base interactions energy: -369.974
where: short stacking energy: -143.093
Base-Backbone interact. energy: -0.631
local terms energy: -151.550424
where:
bonds (distance) C4'-P energy: -27.741
bonds (distance) P-C4' energy: -27.835
flat angles C4'-P-C4' energy: -27.910
flat angles P-C4'-P energy: -20.391
tors. eta vs tors. theta energy: -47.674
Dist. restrs. and SS energy: 0.360 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.063 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 421
Temperature: 1.250000
Total energy: -505.942060 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.942060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.372709 (E_RNA)
where:
Base-Base interactions energy: -361.851
where: short stacking energy: -143.947
Base-Backbone interact. energy: -0.013
local terms energy: -146.624240
where:
bonds (distance) C4'-P energy: -22.028
bonds (distance) P-C4' energy: -28.005
flat angles C4'-P-C4' energy: -27.403
flat angles P-C4'-P energy: -21.582
tors. eta vs tors. theta energy: -47.607
Dist. restrs. and SS energy: 0.431 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.115 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 421
Temperature: 1.300000
Total energy: -497.061920 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -497.061920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -497.405779 (E_RNA)
where:
Base-Base interactions energy: -348.851
where: short stacking energy: -127.190
Base-Backbone interact. energy: -0.063
local terms energy: -148.491916
where:
bonds (distance) C4'-P energy: -24.344
bonds (distance) P-C4' energy: -31.481
flat angles C4'-P-C4' energy: -30.223
flat angles P-C4'-P energy: -17.585
tors. eta vs tors. theta energy: -44.860
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: 10, replica: 3
=====================================
Write number: 421
Temperature: 1.350000
Total energy: -420.738406 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -420.738406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -422.607749 (E_RNA)
where:
Base-Base interactions energy: -301.930
where: short stacking energy: -119.884
Base-Backbone interact. energy: -0.342
local terms energy: -126.290296
where:
bonds (distance) C4'-P energy: -23.721
bonds (distance) P-C4' energy: -24.464
flat angles C4'-P-C4' energy: -25.255
flat angles P-C4'-P energy: -20.485
tors. eta vs tors. theta energy: -32.366
Dist. restrs. and SS energy: 1.869 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 5.954 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 422
Temperature: 0.900000
Total energy: -558.957958 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.957958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.082655 (E_RNA)
where:
Base-Base interactions energy: -399.388
where: short stacking energy: -158.952
Base-Backbone interact. energy: -0.008
local terms energy: -159.981807
where:
bonds (distance) C4'-P energy: -26.076
bonds (distance) P-C4' energy: -25.713
flat angles C4'-P-C4' energy: -32.215
flat angles P-C4'-P energy: -25.973
tors. eta vs tors. theta energy: -50.005
Dist. restrs. and SS energy: 0.125 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.295 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 422
Temperature: 0.950000
Total energy: -558.188751 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.188751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.454503 (E_RNA)
where:
Base-Base interactions energy: -395.883
where: short stacking energy: -160.151
Base-Backbone interact. energy: -0.000
local terms energy: -162.571407
where:
bonds (distance) C4'-P energy: -24.658
bonds (distance) P-C4' energy: -30.988
flat angles C4'-P-C4' energy: -32.217
flat angles P-C4'-P energy: -27.802
tors. eta vs tors. theta energy: -46.905
Dist. restrs. and SS energy: 0.266 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 422
Temperature: 1.000000
Total energy: -545.880560 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.880560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.082474 (E_RNA)
where:
Base-Base interactions energy: -390.453
where: short stacking energy: -148.184
Base-Backbone interact. energy: -0.003
local terms energy: -155.626626
where:
bonds (distance) C4'-P energy: -26.530
bonds (distance) P-C4' energy: -27.423
flat angles C4'-P-C4' energy: -31.819
flat angles P-C4'-P energy: -21.771
tors. eta vs tors. theta energy: -48.084
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: 6
=====================================
Write number: 422
Temperature: 1.050000
Total energy: -540.863653 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.863653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.416978 (E_RNA)
where:
Base-Base interactions energy: -380.831
where: short stacking energy: -151.477
Base-Backbone interact. energy: -0.002
local terms energy: -160.583080
where:
bonds (distance) C4'-P energy: -28.404
bonds (distance) P-C4' energy: -28.263
flat angles C4'-P-C4' energy: -33.212
flat angles P-C4'-P energy: -23.768
tors. eta vs tors. theta energy: -46.936
Dist. restrs. and SS energy: 0.553 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 422
Temperature: 1.100000
Total energy: -526.310494 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.310494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.522684 (E_RNA)
where:
Base-Base interactions energy: -373.877
where: short stacking energy: -140.457
Base-Backbone interact. energy: -0.057
local terms energy: -152.589204
where:
bonds (distance) C4'-P energy: -25.849
bonds (distance) P-C4' energy: -30.309
flat angles C4'-P-C4' energy: -27.850
flat angles P-C4'-P energy: -25.046
tors. eta vs tors. theta energy: -43.535
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: 2
=====================================
Write number: 422
Temperature: 1.150000
Total energy: -515.664015 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.664015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.022763 (E_RNA)
where:
Base-Base interactions energy: -368.002
where: short stacking energy: -139.817
Base-Backbone interact. energy: -0.019
local terms energy: -148.002287
where:
bonds (distance) C4'-P energy: -22.580
bonds (distance) P-C4' energy: -25.357
flat angles C4'-P-C4' energy: -29.961
flat angles P-C4'-P energy: -21.414
tors. eta vs tors. theta energy: -48.690
Dist. restrs. and SS energy: 0.359 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 422
Temperature: 1.200000
Total energy: -503.154614 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.154614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.406259 (E_RNA)
where:
Base-Base interactions energy: -371.169
where: short stacking energy: -143.403
Base-Backbone interact. energy: -0.008
local terms energy: -139.455322
where:
bonds (distance) C4'-P energy: -22.019
bonds (distance) P-C4' energy: -28.639
flat angles C4'-P-C4' energy: -25.988
flat angles P-C4'-P energy: -18.671
tors. eta vs tors. theta energy: -44.138
Dist. restrs. and SS energy: 0.252 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 7.226 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 422
Temperature: 1.250000
Total energy: -509.583097 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.583097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.017964 (E_RNA)
where:
Base-Base interactions energy: -374.817
where: short stacking energy: -149.836
Base-Backbone interact. energy: -0.007
local terms energy: -135.193960
where:
bonds (distance) C4'-P energy: -23.593
bonds (distance) P-C4' energy: -16.917
flat angles C4'-P-C4' energy: -33.211
flat angles P-C4'-P energy: -14.007
tors. eta vs tors. theta energy: -47.467
Dist. restrs. and SS energy: 0.435 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 422
Temperature: 1.300000
Total energy: -519.094078 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.094078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.704113 (E_RNA)
where:
Base-Base interactions energy: -365.372
where: short stacking energy: -142.995
Base-Backbone interact. energy: -0.246
local terms energy: -154.086242
where:
bonds (distance) C4'-P energy: -26.843
bonds (distance) P-C4' energy: -30.754
flat angles C4'-P-C4' energy: -30.638
flat angles P-C4'-P energy: -20.852
tors. eta vs tors. theta energy: -45.000
Dist. restrs. and SS energy: 0.610 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 422
Temperature: 1.350000
Total energy: -431.340593 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -431.340593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -433.931456 (E_RNA)
where:
Base-Base interactions energy: -320.714
where: short stacking energy: -120.461
Base-Backbone interact. energy: 3.865
local terms energy: -117.321113
where:
bonds (distance) C4'-P energy: -22.738
bonds (distance) P-C4' energy: -14.602
flat angles C4'-P-C4' energy: -27.366
flat angles P-C4'-P energy: -17.990
tors. eta vs tors. theta energy: -34.625
Dist. restrs. and SS energy: 2.591 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.238 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 423
Temperature: 0.900000
Total energy: -573.412953 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -573.412953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -573.542943 (E_RNA)
where:
Base-Base interactions energy: -401.488
where: short stacking energy: -160.012
Base-Backbone interact. energy: -0.164
local terms energy: -171.891335
where:
bonds (distance) C4'-P energy: -30.520
bonds (distance) P-C4' energy: -32.981
flat angles C4'-P-C4' energy: -35.787
flat angles P-C4'-P energy: -25.958
tors. eta vs tors. theta energy: -46.646
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: 423
Temperature: 0.950000
Total energy: -556.449969 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.449969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.658816 (E_RNA)
where:
Base-Base interactions energy: -392.409
where: short stacking energy: -150.309
Base-Backbone interact. energy: -0.002
local terms energy: -164.248247
where:
bonds (distance) C4'-P energy: -30.451
bonds (distance) P-C4' energy: -29.445
flat angles C4'-P-C4' energy: -30.847
flat angles P-C4'-P energy: -25.586
tors. eta vs tors. theta energy: -47.919
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: 4
=====================================
Write number: 423
Temperature: 1.000000
Total energy: -558.451733 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.451733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.561480 (E_RNA)
where:
Base-Base interactions energy: -400.019
where: short stacking energy: -160.318
Base-Backbone interact. energy: -0.007
local terms energy: -158.534725
where:
bonds (distance) C4'-P energy: -26.309
bonds (distance) P-C4' energy: -26.947
flat angles C4'-P-C4' energy: -32.778
flat angles P-C4'-P energy: -23.868
tors. eta vs tors. theta energy: -48.632
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: 4, replica: 8
=====================================
Write number: 423
Temperature: 1.050000
Total energy: -539.874668 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.874668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.012930 (E_RNA)
where:
Base-Base interactions energy: -385.350
where: short stacking energy: -156.799
Base-Backbone interact. energy: -0.002
local terms energy: -154.660936
where:
bonds (distance) C4'-P energy: -26.880
bonds (distance) P-C4' energy: -27.627
flat angles C4'-P-C4' energy: -27.783
flat angles P-C4'-P energy: -21.386
tors. eta vs tors. theta energy: -50.984
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: 6
=====================================
Write number: 423
Temperature: 1.100000
Total energy: -536.244599 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.244599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.594672 (E_RNA)
where:
Base-Base interactions energy: -380.132
where: short stacking energy: -148.383
Base-Backbone interact. energy: -0.173
local terms energy: -156.289641
where:
bonds (distance) C4'-P energy: -28.495
bonds (distance) P-C4' energy: -29.005
flat angles C4'-P-C4' energy: -29.987
flat angles P-C4'-P energy: -20.549
tors. eta vs tors. theta energy: -48.253
Dist. restrs. and SS energy: 0.350 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 423
Temperature: 1.150000
Total energy: -526.881461 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.881461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.256700 (E_RNA)
where:
Base-Base interactions energy: -390.073
where: short stacking energy: -153.639
Base-Backbone interact. energy: -0.253
local terms energy: -136.930853
where:
bonds (distance) C4'-P energy: -30.192
bonds (distance) P-C4' energy: -8.663
flat angles C4'-P-C4' energy: -30.135
flat angles P-C4'-P energy: -20.598
tors. eta vs tors. theta energy: -47.343
Dist. restrs. and SS energy: 0.375 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 423
Temperature: 1.200000
Total energy: -491.929649 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -491.929649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -492.249747 (E_RNA)
where:
Base-Base interactions energy: -360.824
where: short stacking energy: -137.001
Base-Backbone interact. energy: 2.175
local terms energy: -134.296133
where:
bonds (distance) C4'-P energy: -22.641
bonds (distance) P-C4' energy: -19.691
flat angles C4'-P-C4' energy: -31.739
flat angles P-C4'-P energy: -15.051
tors. eta vs tors. theta energy: -45.174
Dist. restrs. and SS energy: 0.320 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.695 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 423
Temperature: 1.250000
Total energy: -503.457826 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.457826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.136582 (E_RNA)
where:
Base-Base interactions energy: -355.178
where: short stacking energy: -132.650
Base-Backbone interact. energy: -0.004
local terms energy: -148.954279
where:
bonds (distance) C4'-P energy: -21.825
bonds (distance) P-C4' energy: -26.252
flat angles C4'-P-C4' energy: -33.099
flat angles P-C4'-P energy: -22.732
tors. eta vs tors. theta energy: -45.047
Dist. restrs. and SS energy: 0.679 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 423
Temperature: 1.300000
Total energy: -486.901491 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -486.901491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -487.795054 (E_RNA)
where:
Base-Base interactions energy: -344.335
where: short stacking energy: -126.218
Base-Backbone interact. energy: -0.019
local terms energy: -143.441122
where:
bonds (distance) C4'-P energy: -24.223
bonds (distance) P-C4' energy: -26.886
flat angles C4'-P-C4' energy: -29.874
flat angles P-C4'-P energy: -21.356
tors. eta vs tors. theta energy: -41.103
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: 10, replica: 3
=====================================
Write number: 423
Temperature: 1.350000
Total energy: -455.458154 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -455.458154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -456.970871 (E_RNA)
where:
Base-Base interactions energy: -324.035
where: short stacking energy: -119.840
Base-Backbone interact. energy: -0.720
local terms energy: -132.215519
where:
bonds (distance) C4'-P energy: -22.534
bonds (distance) P-C4' energy: -26.600
flat angles C4'-P-C4' energy: -34.069
flat angles P-C4'-P energy: -12.342
tors. eta vs tors. theta energy: -36.671
Dist. restrs. and SS energy: 1.513 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 424
Temperature: 0.900000
Total energy: -567.724984 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -567.724984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -567.988938 (E_RNA)
where:
Base-Base interactions energy: -399.262
where: short stacking energy: -159.466
Base-Backbone interact. energy: -0.001
local terms energy: -168.725837
where:
bonds (distance) C4'-P energy: -29.622
bonds (distance) P-C4' energy: -30.318
flat angles C4'-P-C4' energy: -35.396
flat angles P-C4'-P energy: -24.278
tors. eta vs tors. theta energy: -49.112
Dist. restrs. and SS energy: 0.264 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 424
Temperature: 0.950000
Total energy: -560.644440 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.644440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.011023 (E_RNA)
where:
Base-Base interactions energy: -397.859
where: short stacking energy: -158.700
Base-Backbone interact. energy: -0.047
local terms energy: -163.105098
where:
bonds (distance) C4'-P energy: -30.498
bonds (distance) P-C4' energy: -22.889
flat angles C4'-P-C4' energy: -33.266
flat angles P-C4'-P energy: -27.536
tors. eta vs tors. theta energy: -48.916
Dist. restrs. and SS energy: 0.367 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 424
Temperature: 1.000000
Total energy: -540.225716 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.225716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.449739 (E_RNA)
where:
Base-Base interactions energy: -390.717
where: short stacking energy: -153.562
Base-Backbone interact. energy: -0.001
local terms energy: -149.731690
where:
bonds (distance) C4'-P energy: -26.391
bonds (distance) P-C4' energy: -24.278
flat angles C4'-P-C4' energy: -31.133
flat angles P-C4'-P energy: -23.668
tors. eta vs tors. theta energy: -44.261
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: 4
=====================================
Write number: 424
Temperature: 1.050000
Total energy: -535.419114 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.419114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.958502 (E_RNA)
where:
Base-Base interactions energy: -388.108
where: short stacking energy: -154.214
Base-Backbone interact. energy: -0.007
local terms energy: -147.843858
where:
bonds (distance) C4'-P energy: -23.775
bonds (distance) P-C4' energy: -26.873
flat angles C4'-P-C4' energy: -26.840
flat angles P-C4'-P energy: -20.351
tors. eta vs tors. theta energy: -50.005
Dist. restrs. and SS energy: 0.539 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 424
Temperature: 1.100000
Total energy: -535.035522 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.035522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.185691 (E_RNA)
where:
Base-Base interactions energy: -379.647
where: short stacking energy: -147.707
Base-Backbone interact. energy: -0.004
local terms energy: -157.407223
where:
bonds (distance) C4'-P energy: -28.589
bonds (distance) P-C4' energy: -27.269
flat angles C4'-P-C4' energy: -31.675
flat angles P-C4'-P energy: -21.617
tors. eta vs tors. theta energy: -48.257
Dist. restrs. and SS energy: 0.150 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.873 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 424
Temperature: 1.150000
Total energy: -521.871530 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.871530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.083884 (E_RNA)
where:
Base-Base interactions energy: -368.382
where: short stacking energy: -146.967
Base-Backbone interact. energy: 2.040
local terms energy: -155.741935
where:
bonds (distance) C4'-P energy: -32.766
bonds (distance) P-C4' energy: -26.008
flat angles C4'-P-C4' energy: -29.563
flat angles P-C4'-P energy: -20.444
tors. eta vs tors. theta energy: -46.960
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: 424
Temperature: 1.200000
Total energy: -513.186146 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.186146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.542116 (E_RNA)
where:
Base-Base interactions energy: -377.003
where: short stacking energy: -139.188
Base-Backbone interact. energy: 1.051
local terms energy: -137.590568
where:
bonds (distance) C4'-P energy: -22.652
bonds (distance) P-C4' energy: -31.648
flat angles C4'-P-C4' energy: -22.179
flat angles P-C4'-P energy: -19.718
tors. eta vs tors. theta energy: -41.395
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: 10
=====================================
Write number: 424
Temperature: 1.250000
Total energy: -481.099901 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -481.099901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -481.582288 (E_RNA)
where:
Base-Base interactions energy: -349.890
where: short stacking energy: -131.717
Base-Backbone interact. energy: 1.702
local terms energy: -133.394762
where:
bonds (distance) C4'-P energy: -24.673
bonds (distance) P-C4' energy: -24.608
flat angles C4'-P-C4' energy: -24.786
flat angles P-C4'-P energy: -19.071
tors. eta vs tors. theta energy: -40.258
Dist. restrs. and SS energy: 0.482 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 424
Temperature: 1.300000
Total energy: -445.339614 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -445.339614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -449.732017 (E_RNA)
where:
Base-Base interactions energy: -315.835
where: short stacking energy: -115.347
Base-Backbone interact. energy: 0.783
local terms energy: -134.680203
where:
bonds (distance) C4'-P energy: -27.120
bonds (distance) P-C4' energy: -22.223
flat angles C4'-P-C4' energy: -28.303
flat angles P-C4'-P energy: -21.329
tors. eta vs tors. theta energy: -35.705
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: 1
=====================================
Write number: 424
Temperature: 1.350000
Total energy: -502.795438 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.795438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.317597 (E_RNA)
where:
Base-Base interactions energy: -354.851
where: short stacking energy: -131.419
Base-Backbone interact. energy: -0.194
local terms energy: -148.273227
where:
bonds (distance) C4'-P energy: -23.090
bonds (distance) P-C4' energy: -33.120
flat angles C4'-P-C4' energy: -30.519
flat angles P-C4'-P energy: -19.843
tors. eta vs tors. theta energy: -41.702
Dist. restrs. and SS energy: 0.522 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 425
Temperature: 0.900000
Total energy: -552.652380 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.652380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.276879 (E_RNA)
where:
Base-Base interactions energy: -386.556
where: short stacking energy: -156.322
Base-Backbone interact. energy: -0.577
local terms energy: -166.143717
where:
bonds (distance) C4'-P energy: -32.539
bonds (distance) P-C4' energy: -27.365
flat angles C4'-P-C4' energy: -30.741
flat angles P-C4'-P energy: -25.935
tors. eta vs tors. theta energy: -49.564
Dist. restrs. and SS energy: 0.624 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 425
Temperature: 0.950000
Total energy: -555.477602 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.477602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.898965 (E_RNA)
where:
Base-Base interactions energy: -394.593
where: short stacking energy: -155.343
Base-Backbone interact. energy: -0.036
local terms energy: -161.269692
where:
bonds (distance) C4'-P energy: -29.615
bonds (distance) P-C4' energy: -31.073
flat angles C4'-P-C4' energy: -29.872
flat angles P-C4'-P energy: -24.524
tors. eta vs tors. theta energy: -46.185
Dist. restrs. and SS energy: 0.421 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 425
Temperature: 1.000000
Total energy: -536.202946 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.202946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.352882 (E_RNA)
where:
Base-Base interactions energy: -390.012
where: short stacking energy: -152.162
Base-Backbone interact. energy: -0.124
local terms energy: -146.216571
where:
bonds (distance) C4'-P energy: -23.320
bonds (distance) P-C4' energy: -25.221
flat angles C4'-P-C4' energy: -29.371
flat angles P-C4'-P energy: -24.127
tors. eta vs tors. theta energy: -44.177
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: 4
=====================================
Write number: 425
Temperature: 1.050000
Total energy: -531.897496 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.897496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.014229 (E_RNA)
where:
Base-Base interactions energy: -387.897
where: short stacking energy: -150.611
Base-Backbone interact. energy: -0.005
local terms energy: -144.112427
where:
bonds (distance) C4'-P energy: -26.428
bonds (distance) P-C4' energy: -27.307
flat angles C4'-P-C4' energy: -28.618
flat angles P-C4'-P energy: -19.347
tors. eta vs tors. theta energy: -42.413
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: 5, replica: 2
=====================================
Write number: 425
Temperature: 1.100000
Total energy: -532.875387 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.875387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.523494 (E_RNA)
where:
Base-Base interactions energy: -388.718
where: short stacking energy: -151.871
Base-Backbone interact. energy: -0.002
local terms energy: -144.804451
where:
bonds (distance) C4'-P energy: -27.033
bonds (distance) P-C4' energy: -17.759
flat angles C4'-P-C4' energy: -29.872
flat angles P-C4'-P energy: -22.911
tors. eta vs tors. theta energy: -47.229
Dist. restrs. and SS energy: 0.648 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 425
Temperature: 1.150000
Total energy: -524.601806 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.601806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.731847 (E_RNA)
where:
Base-Base interactions energy: -377.309
where: short stacking energy: -148.160
Base-Backbone interact. energy: -0.031
local terms energy: -147.392147
where:
bonds (distance) C4'-P energy: -26.130
bonds (distance) P-C4' energy: -26.514
flat angles C4'-P-C4' energy: -27.703
flat angles P-C4'-P energy: -21.113
tors. eta vs tors. theta energy: -45.931
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: 5
=====================================
Write number: 425
Temperature: 1.200000
Total energy: -526.320231 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.320231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.493597 (E_RNA)
where:
Base-Base interactions energy: -368.511
where: short stacking energy: -140.757
Base-Backbone interact. energy: -0.004
local terms energy: -157.979418
where:
bonds (distance) C4'-P energy: -28.074
bonds (distance) P-C4' energy: -31.482
flat angles C4'-P-C4' energy: -32.479
flat angles P-C4'-P energy: -21.258
tors. eta vs tors. theta energy: -44.687
Dist. restrs. and SS energy: 0.173 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 425
Temperature: 1.250000
Total energy: -438.640068 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -438.640068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -440.514646 (E_RNA)
where:
Base-Base interactions energy: -312.852
where: short stacking energy: -117.988
Base-Backbone interact. energy: 1.308
local terms energy: -129.032960
where:
bonds (distance) C4'-P energy: -20.603
bonds (distance) P-C4' energy: -27.679
flat angles C4'-P-C4' energy: -23.620
flat angles P-C4'-P energy: -22.632
tors. eta vs tors. theta energy: -34.500
Dist. restrs. and SS energy: 1.875 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.062 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 425
Temperature: 1.300000
Total energy: -486.427877 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -486.427877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -486.697814 (E_RNA)
where:
Base-Base interactions energy: -352.415
where: short stacking energy: -133.451
Base-Backbone interact. energy: -0.030
local terms energy: -134.438546
where:
bonds (distance) C4'-P energy: -25.177
bonds (distance) P-C4' energy: -21.427
flat angles C4'-P-C4' energy: -25.950
flat angles P-C4'-P energy: -17.149
tors. eta vs tors. theta energy: -44.735
Dist. restrs. and SS energy: 0.270 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.185 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 425
Temperature: 1.350000
Total energy: -491.111710 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -491.111710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -491.340051 (E_RNA)
where:
Base-Base interactions energy: -361.827
where: short stacking energy: -141.155
Base-Backbone interact. energy: -0.166
local terms energy: -129.346987
where:
bonds (distance) C4'-P energy: -10.847
bonds (distance) P-C4' energy: -25.877
flat angles C4'-P-C4' energy: -28.433
flat angles P-C4'-P energy: -20.675
tors. eta vs tors. theta energy: -43.515
Dist. restrs. and SS energy: 0.228 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 426
Temperature: 0.900000
Total energy: -556.717723 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.717723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.827812 (E_RNA)
where:
Base-Base interactions energy: -393.769
where: short stacking energy: -156.975
Base-Backbone interact. energy: -0.004
local terms energy: -163.054351
where:
bonds (distance) C4'-P energy: -28.819
bonds (distance) P-C4' energy: -28.648
flat angles C4'-P-C4' energy: -33.352
flat angles P-C4'-P energy: -22.858
tors. eta vs tors. theta energy: -49.377
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: 7
=====================================
Write number: 426
Temperature: 0.950000
Total energy: -550.936354 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.936354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.046991 (E_RNA)
where:
Base-Base interactions energy: -394.531
where: short stacking energy: -157.475
Base-Backbone interact. energy: -0.181
local terms energy: -157.012664
where:
bonds (distance) C4'-P energy: -27.261
bonds (distance) P-C4' energy: -26.506
flat angles C4'-P-C4' energy: -28.211
flat angles P-C4'-P energy: -27.854
tors. eta vs tors. theta energy: -47.181
Dist. restrs. and SS energy: 0.111 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.678 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 426
Temperature: 1.000000
Total energy: -550.839165 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.839165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.423825 (E_RNA)
where:
Base-Base interactions energy: -398.130
where: short stacking energy: -162.331
Base-Backbone interact. energy: -0.321
local terms energy: -153.481006
where:
bonds (distance) C4'-P energy: -25.034
bonds (distance) P-C4' energy: -23.620
flat angles C4'-P-C4' energy: -31.930
flat angles P-C4'-P energy: -23.355
tors. eta vs tors. theta energy: -49.542
Dist. restrs. and SS energy: 0.585 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.509 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 426
Temperature: 1.050000
Total energy: -541.772916 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.772916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.022029 (E_RNA)
where:
Base-Base interactions energy: -387.061
where: short stacking energy: -155.249
Base-Backbone interact. energy: -0.007
local terms energy: -154.954396
where:
bonds (distance) C4'-P energy: -24.478
bonds (distance) P-C4' energy: -27.947
flat angles C4'-P-C4' energy: -31.709
flat angles P-C4'-P energy: -20.887
tors. eta vs tors. theta energy: -49.933
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: 6
=====================================
Write number: 426
Temperature: 1.100000
Total energy: -539.524896 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.524896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.824471 (E_RNA)
where:
Base-Base interactions energy: -389.052
where: short stacking energy: -157.912
Base-Backbone interact. energy: -0.001
local terms energy: -151.770783
where:
bonds (distance) C4'-P energy: -22.422
bonds (distance) P-C4' energy: -25.583
flat angles C4'-P-C4' energy: -34.477
flat angles P-C4'-P energy: -20.888
tors. eta vs tors. theta energy: -48.400
Dist. restrs. and SS energy: 0.300 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.999 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 426
Temperature: 1.150000
Total energy: -524.035470 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.035470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.233340 (E_RNA)
where:
Base-Base interactions energy: -376.471
where: short stacking energy: -149.371
Base-Backbone interact. energy: -0.001
local terms energy: -148.008764
where:
bonds (distance) C4'-P energy: -25.235
bonds (distance) P-C4' energy: -27.086
flat angles C4'-P-C4' energy: -27.397
flat angles P-C4'-P energy: -22.148
tors. eta vs tors. theta energy: -46.143
Dist. restrs. and SS energy: 0.198 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.247 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 426
Temperature: 1.200000
Total energy: -514.061523 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.061523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.393969 (E_RNA)
where:
Base-Base interactions energy: -368.164
where: short stacking energy: -140.458
Base-Backbone interact. energy: -0.042
local terms energy: -146.187410
where:
bonds (distance) C4'-P energy: -19.154
bonds (distance) P-C4' energy: -26.835
flat angles C4'-P-C4' energy: -33.841
flat angles P-C4'-P energy: -23.578
tors. eta vs tors. theta energy: -42.780
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: 426
Temperature: 1.250000
Total energy: -441.683692 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -441.683692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -446.152497 (E_RNA)
where:
Base-Base interactions energy: -318.360
where: short stacking energy: -128.209
Base-Backbone interact. energy: 1.374
local terms energy: -129.811581
where:
bonds (distance) C4'-P energy: -22.402
bonds (distance) P-C4' energy: -22.498
flat angles C4'-P-C4' energy: -27.891
flat angles P-C4'-P energy: -23.310
tors. eta vs tors. theta energy: -33.711
Dist. restrs. and SS energy: 4.469 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.645 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 426
Temperature: 1.300000
Total energy: -489.190153 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -489.190153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -489.473910 (E_RNA)
where:
Base-Base interactions energy: -364.678
where: short stacking energy: -145.477
Base-Backbone interact. energy: -0.073
local terms energy: -125.146068
where:
bonds (distance) C4'-P energy: -20.482
bonds (distance) P-C4' energy: -23.419
flat angles C4'-P-C4' energy: -20.390
flat angles P-C4'-P energy: -15.135
tors. eta vs tors. theta energy: -45.720
Dist. restrs. and SS energy: 0.284 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.424 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 426
Temperature: 1.350000
Total energy: -478.643031 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -478.643031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -479.067593 (E_RNA)
where:
Base-Base interactions energy: -349.419
where: short stacking energy: -142.666
Base-Backbone interact. energy: -0.019
local terms energy: -129.750893
where:
bonds (distance) C4'-P energy: -18.538
bonds (distance) P-C4' energy: -26.688
flat angles C4'-P-C4' energy: -26.241
flat angles P-C4'-P energy: -15.718
tors. eta vs tors. theta energy: -42.566
Dist. restrs. and SS energy: 0.425 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.121 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 427
Temperature: 0.900000
Total energy: -571.127363 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -571.127363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -571.419333 (E_RNA)
where:
Base-Base interactions energy: -405.999
where: short stacking energy: -165.605
Base-Backbone interact. energy: -0.014
local terms energy: -165.406496
where:
bonds (distance) C4'-P energy: -28.434
bonds (distance) P-C4' energy: -30.195
flat angles C4'-P-C4' energy: -33.986
flat angles P-C4'-P energy: -22.772
tors. eta vs tors. theta energy: -50.019
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: 4
=====================================
Write number: 427
Temperature: 0.950000
Total energy: -553.691121 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.691121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.864777 (E_RNA)
where:
Base-Base interactions energy: -395.517
where: short stacking energy: -157.672
Base-Backbone interact. energy: -0.019
local terms energy: -158.377183
where:
bonds (distance) C4'-P energy: -26.536
bonds (distance) P-C4' energy: -26.316
flat angles C4'-P-C4' energy: -32.152
flat angles P-C4'-P energy: -24.856
tors. eta vs tors. theta energy: -48.517
Dist. restrs. and SS energy: 0.174 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.048 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 427
Temperature: 1.000000
Total energy: -547.541572 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.541572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.942370 (E_RNA)
where:
Base-Base interactions energy: -388.637
where: short stacking energy: -157.342
Base-Backbone interact. energy: -0.030
local terms energy: -159.274752
where:
bonds (distance) C4'-P energy: -27.859
bonds (distance) P-C4' energy: -26.513
flat angles C4'-P-C4' energy: -34.267
flat angles P-C4'-P energy: -25.658
tors. eta vs tors. theta energy: -44.978
Dist. restrs. and SS energy: 0.401 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 427
Temperature: 1.050000
Total energy: -533.871841 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.871841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.247151 (E_RNA)
where:
Base-Base interactions energy: -384.245
where: short stacking energy: -151.482
Base-Backbone interact. energy: -0.242
local terms energy: -150.064884
where:
bonds (distance) C4'-P energy: -24.325
bonds (distance) P-C4' energy: -24.580
flat angles C4'-P-C4' energy: -32.363
flat angles P-C4'-P energy: -20.460
tors. eta vs tors. theta energy: -48.337
Dist. restrs. and SS energy: 0.375 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.304 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 427
Temperature: 1.100000
Total energy: -534.692337 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.692337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.830115 (E_RNA)
where:
Base-Base interactions energy: -377.726
where: short stacking energy: -150.932
Base-Backbone interact. energy: -0.011
local terms energy: -157.093243
where:
bonds (distance) C4'-P energy: -25.724
bonds (distance) P-C4' energy: -27.914
flat angles C4'-P-C4' energy: -32.263
flat angles P-C4'-P energy: -22.837
tors. eta vs tors. theta energy: -48.355
Dist. restrs. and SS energy: 0.138 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 427
Temperature: 1.150000
Total energy: -535.760119 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.760119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.298101 (E_RNA)
where:
Base-Base interactions energy: -377.672
where: short stacking energy: -150.399
Base-Backbone interact. energy: -0.576
local terms energy: -158.049894
where:
bonds (distance) C4'-P energy: -23.714
bonds (distance) P-C4' energy: -31.047
flat angles C4'-P-C4' energy: -29.064
flat angles P-C4'-P energy: -25.927
tors. eta vs tors. theta energy: -48.299
Dist. restrs. and SS energy: 0.538 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 427
Temperature: 1.200000
Total energy: -509.988111 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.988111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.407481 (E_RNA)
where:
Base-Base interactions energy: -368.489
where: short stacking energy: -142.293
Base-Backbone interact. energy: -0.005
local terms energy: -141.913714
where:
bonds (distance) C4'-P energy: -29.910
bonds (distance) P-C4' energy: -22.674
flat angles C4'-P-C4' energy: -24.253
flat angles P-C4'-P energy: -21.933
tors. eta vs tors. theta energy: -43.143
Dist. restrs. and SS energy: 0.419 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 427
Temperature: 1.250000
Total energy: -503.060355 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.060355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.647463 (E_RNA)
where:
Base-Base interactions energy: -372.574
where: short stacking energy: -142.922
Base-Backbone interact. energy: -0.037
local terms energy: -132.403617
where:
bonds (distance) C4'-P energy: -24.916
bonds (distance) P-C4' energy: -13.806
flat angles C4'-P-C4' energy: -27.785
flat angles P-C4'-P energy: -19.657
tors. eta vs tors. theta energy: -46.239
Dist. restrs. and SS energy: 0.587 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.367 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 427
Temperature: 1.300000
Total energy: -435.704896 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -435.704896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -438.212325 (E_RNA)
where:
Base-Base interactions energy: -325.240
where: short stacking energy: -125.621
Base-Backbone interact. energy: 0.688
local terms energy: -120.123213
where:
bonds (distance) C4'-P energy: -18.058
bonds (distance) P-C4' energy: -24.134
flat angles C4'-P-C4' energy: -27.907
flat angles P-C4'-P energy: -17.076
tors. eta vs tors. theta energy: -32.947
Dist. restrs. and SS energy: 2.507 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 6.462 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 427
Temperature: 1.350000
Total energy: -479.060122 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -479.060122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -479.221451 (E_RNA)
where:
Base-Base interactions energy: -358.592
where: short stacking energy: -133.006
Base-Backbone interact. energy: -0.001
local terms energy: -120.628493
where:
bonds (distance) C4'-P energy: -21.692
bonds (distance) P-C4' energy: -14.197
flat angles C4'-P-C4' energy: -28.210
flat angles P-C4'-P energy: -16.553
tors. eta vs tors. theta energy: -39.976
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: 1, replica: 9
=====================================
Write number: 428
Temperature: 0.900000
Total energy: -562.005128 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.005128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.306357 (E_RNA)
where:
Base-Base interactions energy: -405.772
where: short stacking energy: -160.365
Base-Backbone interact. energy: -0.013
local terms energy: -156.521259
where:
bonds (distance) C4'-P energy: -29.780
bonds (distance) P-C4' energy: -26.038
flat angles C4'-P-C4' energy: -28.748
flat angles P-C4'-P energy: -26.577
tors. eta vs tors. theta energy: -45.379
Dist. restrs. and SS energy: 0.301 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 428
Temperature: 0.950000
Total energy: -566.842032 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -566.842032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -566.922229 (E_RNA)
where:
Base-Base interactions energy: -405.736
where: short stacking energy: -165.301
Base-Backbone interact. energy: -0.002
local terms energy: -161.632062
where:
bonds (distance) C4'-P energy: -24.446
bonds (distance) P-C4' energy: -29.643
flat angles C4'-P-C4' energy: -32.461
flat angles P-C4'-P energy: -24.856
tors. eta vs tors. theta energy: -50.227
Dist. restrs. and SS energy: 0.080 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.448 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 428
Temperature: 1.000000
Total energy: -545.362635 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.362635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.621522 (E_RNA)
where:
Base-Base interactions energy: -385.706
where: short stacking energy: -152.809
Base-Backbone interact. energy: -0.124
local terms energy: -159.791304
where:
bonds (distance) C4'-P energy: -28.649
bonds (distance) P-C4' energy: -23.826
flat angles C4'-P-C4' energy: -36.482
flat angles P-C4'-P energy: -23.704
tors. eta vs tors. theta energy: -47.130
Dist. restrs. and SS energy: 0.259 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 428
Temperature: 1.050000
Total energy: -543.516351 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.516351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.997294 (E_RNA)
where:
Base-Base interactions energy: -388.316
where: short stacking energy: -158.152
Base-Backbone interact. energy: -0.005
local terms energy: -155.790529
where:
bonds (distance) C4'-P energy: -26.591
bonds (distance) P-C4' energy: -26.116
flat angles C4'-P-C4' energy: -33.177
flat angles P-C4'-P energy: -24.531
tors. eta vs tors. theta energy: -45.376
Dist. restrs. and SS energy: 0.481 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.114 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 428
Temperature: 1.100000
Total energy: -529.709712 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.709712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.056339 (E_RNA)
where:
Base-Base interactions energy: -375.690
where: short stacking energy: -147.958
Base-Backbone interact. energy: -0.063
local terms energy: -154.303041
where:
bonds (distance) C4'-P energy: -27.056
bonds (distance) P-C4' energy: -29.303
flat angles C4'-P-C4' energy: -31.301
flat angles P-C4'-P energy: -21.743
tors. eta vs tors. theta energy: -44.900
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: 5
=====================================
Write number: 428
Temperature: 1.150000
Total energy: -519.250390 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.250390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.742660 (E_RNA)
where:
Base-Base interactions energy: -381.829
where: short stacking energy: -149.134
Base-Backbone interact. energy: -0.006
local terms energy: -137.907560
where:
bonds (distance) C4'-P energy: -18.616
bonds (distance) P-C4' energy: -20.004
flat angles C4'-P-C4' energy: -28.538
flat angles P-C4'-P energy: -21.508
tors. eta vs tors. theta energy: -49.241
Dist. restrs. and SS energy: 0.492 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 428
Temperature: 1.200000
Total energy: -516.942864 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.942864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.053450 (E_RNA)
where:
Base-Base interactions energy: -374.099
where: short stacking energy: -141.295
Base-Backbone interact. energy: -0.096
local terms energy: -142.857974
where:
bonds (distance) C4'-P energy: -25.357
bonds (distance) P-C4' energy: -22.508
flat angles C4'-P-C4' energy: -27.078
flat angles P-C4'-P energy: -25.546
tors. eta vs tors. theta energy: -42.368
Dist. restrs. and SS energy: 0.111 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 428
Temperature: 1.250000
Total energy: -507.453640 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.453640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.042059 (E_RNA)
where:
Base-Base interactions energy: -363.465
where: short stacking energy: -132.479
Base-Backbone interact. energy: -0.151
local terms energy: -145.060093
where:
bonds (distance) C4'-P energy: -19.507
bonds (distance) P-C4' energy: -22.754
flat angles C4'-P-C4' energy: -35.252
flat angles P-C4'-P energy: -22.795
tors. eta vs tors. theta energy: -44.752
Dist. restrs. and SS energy: 0.588 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.633 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 428
Temperature: 1.300000
Total energy: -499.611723 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.611723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.284988 (E_RNA)
where:
Base-Base interactions energy: -368.876
where: short stacking energy: -142.998
Base-Backbone interact. energy: -0.158
local terms energy: -131.250810
where:
bonds (distance) C4'-P energy: -17.905
bonds (distance) P-C4' energy: -21.478
flat angles C4'-P-C4' energy: -34.120
flat angles P-C4'-P energy: -15.737
tors. eta vs tors. theta energy: -42.012
Dist. restrs. and SS energy: 0.673 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 428
Temperature: 1.350000
Total energy: -423.201465 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -423.201465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -426.562997 (E_RNA)
where:
Base-Base interactions energy: -307.468
where: short stacking energy: -117.772
Base-Backbone interact. energy: -0.281
local terms energy: -119.065361
where:
bonds (distance) C4'-P energy: -15.735
bonds (distance) P-C4' energy: -25.241
flat angles C4'-P-C4' energy: -24.267
flat angles P-C4'-P energy: -20.731
tors. eta vs tors. theta energy: -33.091
Dist. restrs. and SS energy: 3.362 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.251 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 429
Temperature: 0.900000
Total energy: -576.493834 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -576.493834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -576.636705 (E_RNA)
where:
Base-Base interactions energy: -402.762
where: short stacking energy: -159.767
Base-Backbone interact. energy: -0.007
local terms energy: -173.867627
where:
bonds (distance) C4'-P energy: -27.758
bonds (distance) P-C4' energy: -34.419
flat angles C4'-P-C4' energy: -36.147
flat angles P-C4'-P energy: -24.348
tors. eta vs tors. theta energy: -51.194
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: 4
=====================================
Write number: 429
Temperature: 0.950000
Total energy: -555.094919 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.094919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.305141 (E_RNA)
where:
Base-Base interactions energy: -390.704
where: short stacking energy: -155.275
Base-Backbone interact. energy: -0.283
local terms energy: -164.318592
where:
bonds (distance) C4'-P energy: -30.353
bonds (distance) P-C4' energy: -30.164
flat angles C4'-P-C4' energy: -32.441
flat angles P-C4'-P energy: -25.315
tors. eta vs tors. theta energy: -46.046
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: 7
=====================================
Write number: 429
Temperature: 1.000000
Total energy: -546.241398 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.241398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.435176 (E_RNA)
where:
Base-Base interactions energy: -387.978
where: short stacking energy: -153.030
Base-Backbone interact. energy: -0.002
local terms energy: -158.455457
where:
bonds (distance) C4'-P energy: -25.090
bonds (distance) P-C4' energy: -27.726
flat angles C4'-P-C4' energy: -35.001
flat angles P-C4'-P energy: -22.797
tors. eta vs tors. theta energy: -47.840
Dist. restrs. and SS energy: 0.194 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 429
Temperature: 1.050000
Total energy: -522.939500 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.939500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.159904 (E_RNA)
where:
Base-Base interactions energy: -366.207
where: short stacking energy: -142.316
Base-Backbone interact. energy: -0.165
local terms energy: -157.167808
where:
bonds (distance) C4'-P energy: -29.849
bonds (distance) P-C4' energy: -28.911
flat angles C4'-P-C4' energy: -31.416
flat angles P-C4'-P energy: -24.599
tors. eta vs tors. theta energy: -42.393
Dist. restrs. and SS energy: 0.220 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.380 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 429
Temperature: 1.100000
Total energy: -525.235696 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.235696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.081243 (E_RNA)
where:
Base-Base interactions energy: -377.088
where: short stacking energy: -144.345
Base-Backbone interact. energy: -0.005
local terms energy: -150.648117
where:
bonds (distance) C4'-P energy: -21.780
bonds (distance) P-C4' energy: -29.612
flat angles C4'-P-C4' energy: -33.585
flat angles P-C4'-P energy: -20.424
tors. eta vs tors. theta energy: -45.246
Dist. restrs. and SS energy: 0.846 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.660 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 429
Temperature: 1.150000
Total energy: -515.118572 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.118572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.286322 (E_RNA)
where:
Base-Base interactions energy: -367.958
where: short stacking energy: -145.021
Base-Backbone interact. energy: -0.578
local terms energy: -146.762730
where:
bonds (distance) C4'-P energy: -21.884
bonds (distance) P-C4' energy: -29.217
flat angles C4'-P-C4' energy: -29.695
flat angles P-C4'-P energy: -20.999
tors. eta vs tors. theta energy: -44.968
Dist. restrs. and SS energy: 0.168 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.012 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 429
Temperature: 1.200000
Total energy: -512.193396 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.193396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.327453 (E_RNA)
where:
Base-Base interactions energy: -371.103
where: short stacking energy: -134.191
Base-Backbone interact. energy: -0.112
local terms energy: -141.112213
where:
bonds (distance) C4'-P energy: -24.421
bonds (distance) P-C4' energy: -25.069
flat angles C4'-P-C4' energy: -25.157
flat angles P-C4'-P energy: -23.879
tors. eta vs tors. theta energy: -42.586
Dist. restrs. and SS energy: 0.134 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 429
Temperature: 1.250000
Total energy: -508.611378 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.611378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.080382 (E_RNA)
where:
Base-Base interactions energy: -364.139
where: short stacking energy: -138.743
Base-Backbone interact. energy: -0.081
local terms energy: -144.860412
where:
bonds (distance) C4'-P energy: -22.867
bonds (distance) P-C4' energy: -27.170
flat angles C4'-P-C4' energy: -30.809
flat angles P-C4'-P energy: -19.047
tors. eta vs tors. theta energy: -44.967
Dist. restrs. and SS energy: 0.469 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 429
Temperature: 1.300000
Total energy: -491.764616 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -491.764616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -492.066204 (E_RNA)
where:
Base-Base interactions energy: -356.821
where: short stacking energy: -136.301
Base-Backbone interact. energy: 1.245
local terms energy: -138.245339
where:
bonds (distance) C4'-P energy: -20.673
bonds (distance) P-C4' energy: -25.523
flat angles C4'-P-C4' energy: -26.877
flat angles P-C4'-P energy: -20.911
tors. eta vs tors. theta energy: -44.263
Dist. restrs. and SS energy: 0.302 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.755 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 429
Temperature: 1.350000
Total energy: -436.366018 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -436.366018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -439.103417 (E_RNA)
where:
Base-Base interactions energy: -321.184
where: short stacking energy: -119.891
Base-Backbone interact. energy: 1.646
local terms energy: -119.860573
where:
bonds (distance) C4'-P energy: -15.989
bonds (distance) P-C4' energy: -26.361
flat angles C4'-P-C4' energy: -26.052
flat angles P-C4'-P energy: -19.920
tors. eta vs tors. theta energy: -31.538
Dist. restrs. and SS energy: 2.737 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.295 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 430
Temperature: 0.900000
Total energy: -558.255199 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.255199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.757691 (E_RNA)
where:
Base-Base interactions energy: -392.057
where: short stacking energy: -157.413
Base-Backbone interact. energy: -0.039
local terms energy: -166.662284
where:
bonds (distance) C4'-P energy: -27.075
bonds (distance) P-C4' energy: -33.412
flat angles C4'-P-C4' energy: -32.518
flat angles P-C4'-P energy: -22.911
tors. eta vs tors. theta energy: -50.747
Dist. restrs. and SS energy: 0.502 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 430
Temperature: 0.950000
Total energy: -560.632974 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.632974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.758639 (E_RNA)
where:
Base-Base interactions energy: -402.233
where: short stacking energy: -157.784
Base-Backbone interact. energy: -0.004
local terms energy: -158.521739
where:
bonds (distance) C4'-P energy: -30.731
bonds (distance) P-C4' energy: -23.928
flat angles C4'-P-C4' energy: -30.698
flat angles P-C4'-P energy: -23.465
tors. eta vs tors. theta energy: -49.700
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: 8
=====================================
Write number: 430
Temperature: 1.000000
Total energy: -543.415963 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.415963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.696677 (E_RNA)
where:
Base-Base interactions energy: -395.197
where: short stacking energy: -156.292
Base-Backbone interact. energy: -0.117
local terms energy: -148.382547
where:
bonds (distance) C4'-P energy: -22.088
bonds (distance) P-C4' energy: -25.394
flat angles C4'-P-C4' energy: -32.144
flat angles P-C4'-P energy: -23.744
tors. eta vs tors. theta energy: -45.014
Dist. restrs. and SS energy: 0.281 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 430
Temperature: 1.050000
Total energy: -534.135072 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.135072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.512349 (E_RNA)
where:
Base-Base interactions energy: -384.801
where: short stacking energy: -148.406
Base-Backbone interact. energy: -0.030
local terms energy: -149.680767
where:
bonds (distance) C4'-P energy: -21.953
bonds (distance) P-C4' energy: -22.657
flat angles C4'-P-C4' energy: -35.089
flat angles P-C4'-P energy: -23.362
tors. eta vs tors. theta energy: -46.619
Dist. restrs. and SS energy: 0.377 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 430
Temperature: 1.100000
Total energy: -524.774570 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.774570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.011201 (E_RNA)
where:
Base-Base interactions energy: -364.502
where: short stacking energy: -135.911
Base-Backbone interact. energy: -0.001
local terms energy: -160.507996
where:
bonds (distance) C4'-P energy: -30.175
bonds (distance) P-C4' energy: -27.267
flat angles C4'-P-C4' energy: -35.767
flat angles P-C4'-P energy: -22.589
tors. eta vs tors. theta energy: -44.711
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: 6
=====================================
Write number: 430
Temperature: 1.150000
Total energy: -509.424718 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.424718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.720459 (E_RNA)
where:
Base-Base interactions energy: -371.088
where: short stacking energy: -145.145
Base-Backbone interact. energy: -0.173
local terms energy: -138.689718
where:
bonds (distance) C4'-P energy: -26.731
bonds (distance) P-C4' energy: -23.555
flat angles C4'-P-C4' energy: -24.617
flat angles P-C4'-P energy: -20.132
tors. eta vs tors. theta energy: -43.655
Dist. restrs. and SS energy: 0.296 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.230 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 430
Temperature: 1.200000
Total energy: -519.742474 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.742474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.236440 (E_RNA)
where:
Base-Base interactions energy: -377.418
where: short stacking energy: -145.061
Base-Backbone interact. energy: -0.111
local terms energy: -142.707571
where:
bonds (distance) C4'-P energy: -26.508
bonds (distance) P-C4' energy: -23.537
flat angles C4'-P-C4' energy: -29.317
flat angles P-C4'-P energy: -16.732
tors. eta vs tors. theta energy: -46.615
Dist. restrs. and SS energy: 0.494 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 430
Temperature: 1.250000
Total energy: -490.468874 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -490.468874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -490.763300 (E_RNA)
where:
Base-Base interactions energy: -362.562
where: short stacking energy: -133.641
Base-Backbone interact. energy: 2.683
local terms energy: -130.884778
where:
bonds (distance) C4'-P energy: -24.466
bonds (distance) P-C4' energy: -16.179
flat angles C4'-P-C4' energy: -32.689
flat angles P-C4'-P energy: -18.014
tors. eta vs tors. theta energy: -39.536
Dist. restrs. and SS energy: 0.294 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 430
Temperature: 1.300000
Total energy: -494.300591 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -494.300591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -494.682385 (E_RNA)
where:
Base-Base interactions energy: -354.855
where: short stacking energy: -137.419
Base-Backbone interact. energy: -0.245
local terms energy: -139.581765
where:
bonds (distance) C4'-P energy: -23.705
bonds (distance) P-C4' energy: -21.731
flat angles C4'-P-C4' energy: -32.632
flat angles P-C4'-P energy: -16.154
tors. eta vs tors. theta energy: -45.359
Dist. restrs. and SS energy: 0.382 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 430
Temperature: 1.350000
Total energy: -423.982374 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -423.982374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -425.434861 (E_RNA)
where:
Base-Base interactions energy: -317.675
where: short stacking energy: -121.167
Base-Backbone interact. energy: 4.899
local terms energy: -113.455399
where:
bonds (distance) C4'-P energy: -24.028
bonds (distance) P-C4' energy: -25.624
flat angles C4'-P-C4' energy: -14.854
flat angles P-C4'-P energy: -14.989
tors. eta vs tors. theta energy: -33.961
Dist. restrs. and SS energy: 1.452 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.796 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 431
Temperature: 0.900000
Total energy: -560.504694 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.504694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.616392 (E_RNA)
where:
Base-Base interactions energy: -397.868
where: short stacking energy: -154.493
Base-Backbone interact. energy: -0.607
local terms energy: -162.141439
where:
bonds (distance) C4'-P energy: -27.030
bonds (distance) P-C4' energy: -26.311
flat angles C4'-P-C4' energy: -33.579
flat angles P-C4'-P energy: -26.630
tors. eta vs tors. theta energy: -48.592
Dist. restrs. and SS energy: 0.112 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 431
Temperature: 0.950000
Total energy: -550.632395 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.632395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.886237 (E_RNA)
where:
Base-Base interactions energy: -391.304
where: short stacking energy: -157.053
Base-Backbone interact. energy: -0.000
local terms energy: -159.582203
where:
bonds (distance) C4'-P energy: -29.650
bonds (distance) P-C4' energy: -26.893
flat angles C4'-P-C4' energy: -30.049
flat angles P-C4'-P energy: -22.506
tors. eta vs tors. theta energy: -50.484
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: 431
Temperature: 1.000000
Total energy: -546.040975 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.040975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.610843 (E_RNA)
where:
Base-Base interactions energy: -386.499
where: short stacking energy: -158.999
Base-Backbone interact. energy: -0.015
local terms energy: -161.017136
where:
bonds (distance) C4'-P energy: -25.063
bonds (distance) P-C4' energy: -27.400
flat angles C4'-P-C4' energy: -33.057
flat angles P-C4'-P energy: -27.269
tors. eta vs tors. theta energy: -48.228
Dist. restrs. and SS energy: 0.570 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.921 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 431
Temperature: 1.050000
Total energy: -539.821756 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.821756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.002233 (E_RNA)
where:
Base-Base interactions energy: -384.779
where: short stacking energy: -150.451
Base-Backbone interact. energy: -0.002
local terms energy: -157.183598
where:
bonds (distance) C4'-P energy: -18.910
bonds (distance) P-C4' energy: -32.208
flat angles C4'-P-C4' energy: -31.932
flat angles P-C4'-P energy: -22.921
tors. eta vs tors. theta energy: -51.214
Dist. restrs. and SS energy: 0.180 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.963 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 431
Temperature: 1.100000
Total energy: -534.219698 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.219698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.312983 (E_RNA)
where:
Base-Base interactions energy: -386.659
where: short stacking energy: -150.965
Base-Backbone interact. energy: -0.002
local terms energy: -147.651907
where:
bonds (distance) C4'-P energy: -26.685
bonds (distance) P-C4' energy: -26.102
flat angles C4'-P-C4' energy: -28.135
flat angles P-C4'-P energy: -23.407
tors. eta vs tors. theta energy: -43.323
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: 6, replica: 1
=====================================
Write number: 431
Temperature: 1.150000
Total energy: -526.443877 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.443877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.038955 (E_RNA)
where:
Base-Base interactions energy: -374.046
where: short stacking energy: -148.267
Base-Backbone interact. energy: -0.160
local terms energy: -152.833284
where:
bonds (distance) C4'-P energy: -30.251
bonds (distance) P-C4' energy: -27.782
flat angles C4'-P-C4' energy: -25.676
flat angles P-C4'-P energy: -24.680
tors. eta vs tors. theta energy: -44.444
Dist. restrs. and SS energy: 0.595 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 431
Temperature: 1.200000
Total energy: -512.359954 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.359954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.916651 (E_RNA)
where:
Base-Base interactions energy: -368.356
where: short stacking energy: -146.449
Base-Backbone interact. energy: -0.004
local terms energy: -144.556643
where:
bonds (distance) C4'-P energy: -28.134
bonds (distance) P-C4' energy: -22.139
flat angles C4'-P-C4' energy: -27.539
flat angles P-C4'-P energy: -21.783
tors. eta vs tors. theta energy: -44.963
Dist. restrs. and SS energy: 0.557 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 431
Temperature: 1.250000
Total energy: -510.950071 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.950071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.342865 (E_RNA)
where:
Base-Base interactions energy: -369.307
where: short stacking energy: -139.743
Base-Backbone interact. energy: -0.122
local terms energy: -141.913937
where:
bonds (distance) C4'-P energy: -26.168
bonds (distance) P-C4' energy: -21.417
flat angles C4'-P-C4' energy: -27.368
flat angles P-C4'-P energy: -22.793
tors. eta vs tors. theta energy: -44.168
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: 5
=====================================
Write number: 431
Temperature: 1.300000
Total energy: -497.315175 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -497.315175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -497.528550 (E_RNA)
where:
Base-Base interactions energy: -368.317
where: short stacking energy: -147.489
Base-Backbone interact. energy: -0.224
local terms energy: -129.437029
where:
bonds (distance) C4'-P energy: -14.850
bonds (distance) P-C4' energy: -20.347
flat angles C4'-P-C4' energy: -24.853
flat angles P-C4'-P energy: -23.587
tors. eta vs tors. theta energy: -45.800
Dist. restrs. and SS energy: 0.213 (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: 3
=====================================
Write number: 431
Temperature: 1.350000
Total energy: -408.786132 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -408.786132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -410.592773 (E_RNA)
where:
Base-Base interactions energy: -301.238
where: short stacking energy: -114.508
Base-Backbone interact. energy: -0.617
local terms energy: -110.110522
where:
bonds (distance) C4'-P energy: -25.069
bonds (distance) P-C4' energy: -17.494
flat angles C4'-P-C4' energy: -25.793
flat angles P-C4'-P energy: -14.250
tors. eta vs tors. theta energy: -27.504
Dist. restrs. and SS energy: 1.807 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.372 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 432
Temperature: 0.900000
Total energy: -557.059051 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.059051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.175966 (E_RNA)
where:
Base-Base interactions energy: -400.029
where: short stacking energy: -156.718
Base-Backbone interact. energy: -0.294
local terms energy: -156.853307
where:
bonds (distance) C4'-P energy: -25.966
bonds (distance) P-C4' energy: -25.651
flat angles C4'-P-C4' energy: -34.885
flat angles P-C4'-P energy: -21.215
tors. eta vs tors. theta energy: -49.136
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: 8
=====================================
Write number: 432
Temperature: 0.950000
Total energy: -549.046755 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.046755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.200417 (E_RNA)
where:
Base-Base interactions energy: -395.976
where: short stacking energy: -155.731
Base-Backbone interact. energy: -0.031
local terms energy: -153.192784
where:
bonds (distance) C4'-P energy: -24.739
bonds (distance) P-C4' energy: -27.776
flat angles C4'-P-C4' energy: -32.013
flat angles P-C4'-P energy: -22.875
tors. eta vs tors. theta energy: -45.790
Dist. restrs. and SS energy: 0.154 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 432
Temperature: 1.000000
Total energy: -541.291081 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.291081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.337700 (E_RNA)
where:
Base-Base interactions energy: -388.244
where: short stacking energy: -154.929
Base-Backbone interact. energy: -0.014
local terms energy: -153.508980
where:
bonds (distance) C4'-P energy: -25.899
bonds (distance) P-C4' energy: -28.840
flat angles C4'-P-C4' energy: -31.114
flat angles P-C4'-P energy: -24.323
tors. eta vs tors. theta energy: -43.333
Dist. restrs. and SS energy: 0.047 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.430 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 432
Temperature: 1.050000
Total energy: -542.983059 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.983059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.707568 (E_RNA)
where:
Base-Base interactions energy: -379.614
where: short stacking energy: -146.696
Base-Backbone interact. energy: -0.074
local terms energy: -164.020318
where:
bonds (distance) C4'-P energy: -26.914
bonds (distance) P-C4' energy: -30.150
flat angles C4'-P-C4' energy: -32.118
flat angles P-C4'-P energy: -24.272
tors. eta vs tors. theta energy: -50.566
Dist. restrs. and SS energy: 0.725 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 432
Temperature: 1.100000
Total energy: -532.577890 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.577890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.903618 (E_RNA)
where:
Base-Base interactions energy: -380.305
where: short stacking energy: -148.560
Base-Backbone interact. energy: -0.006
local terms energy: -152.592552
where:
bonds (distance) C4'-P energy: -28.996
bonds (distance) P-C4' energy: -26.135
flat angles C4'-P-C4' energy: -28.918
flat angles P-C4'-P energy: -21.960
tors. eta vs tors. theta energy: -46.583
Dist. restrs. and SS energy: 0.326 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 432
Temperature: 1.150000
Total energy: -524.582437 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.582437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.221312 (E_RNA)
where:
Base-Base interactions energy: -375.874
where: short stacking energy: -139.974
Base-Backbone interact. energy: -0.005
local terms energy: -149.342900
where:
bonds (distance) C4'-P energy: -23.433
bonds (distance) P-C4' energy: -27.529
flat angles C4'-P-C4' energy: -31.255
flat angles P-C4'-P energy: -21.928
tors. eta vs tors. theta energy: -45.198
Dist. restrs. and SS energy: 0.639 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 432
Temperature: 1.200000
Total energy: -519.826481 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.826481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.263077 (E_RNA)
where:
Base-Base interactions energy: -371.754
where: short stacking energy: -145.640
Base-Backbone interact. energy: 0.340
local terms energy: -148.849967
where:
bonds (distance) C4'-P energy: -17.501
bonds (distance) P-C4' energy: -31.951
flat angles C4'-P-C4' energy: -29.233
flat angles P-C4'-P energy: -24.204
tors. eta vs tors. theta energy: -45.961
Dist. restrs. and SS energy: 0.437 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 432
Temperature: 1.250000
Total energy: -505.181562 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.181562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.585366 (E_RNA)
where:
Base-Base interactions energy: -368.316
where: short stacking energy: -142.229
Base-Backbone interact. energy: -0.071
local terms energy: -139.356311
where:
bonds (distance) C4'-P energy: -26.363
bonds (distance) P-C4' energy: -22.066
flat angles C4'-P-C4' energy: -25.897
flat angles P-C4'-P energy: -20.905
tors. eta vs tors. theta energy: -44.125
Dist. restrs. and SS energy: 0.404 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.158 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 432
Temperature: 1.300000
Total energy: -487.365441 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -487.365441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -487.738409 (E_RNA)
where:
Base-Base interactions energy: -349.455
where: short stacking energy: -129.937
Base-Backbone interact. energy: -0.429
local terms energy: -137.854038
where:
bonds (distance) C4'-P energy: -22.821
bonds (distance) P-C4' energy: -24.248
flat angles C4'-P-C4' energy: -29.471
flat angles P-C4'-P energy: -18.864
tors. eta vs tors. theta energy: -42.449
Dist. restrs. and SS energy: 0.373 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 432
Temperature: 1.350000
Total energy: -425.530556 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -425.530556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -427.699061 (E_RNA)
where:
Base-Base interactions energy: -303.989
where: short stacking energy: -113.568
Base-Backbone interact. energy: -0.053
local terms energy: -124.089329
where:
bonds (distance) C4'-P energy: -25.267
bonds (distance) P-C4' energy: -24.971
flat angles C4'-P-C4' energy: -26.371
flat angles P-C4'-P energy: -11.948
tors. eta vs tors. theta energy: -35.532
Dist. restrs. and SS energy: 2.169 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.433 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 433
Temperature: 0.900000
Total energy: -562.424860 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.424860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.839018 (E_RNA)
where:
Base-Base interactions energy: -401.763
where: short stacking energy: -161.734
Base-Backbone interact. energy: -0.154
local terms energy: -160.922195
where:
bonds (distance) C4'-P energy: -28.768
bonds (distance) P-C4' energy: -28.398
flat angles C4'-P-C4' energy: -31.459
flat angles P-C4'-P energy: -22.684
tors. eta vs tors. theta energy: -49.613
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: 8
=====================================
Write number: 433
Temperature: 0.950000
Total energy: -554.601948 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.601948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.774587 (E_RNA)
where:
Base-Base interactions energy: -392.632
where: short stacking energy: -156.359
Base-Backbone interact. energy: -0.008
local terms energy: -162.781762
where:
bonds (distance) C4'-P energy: -29.868
bonds (distance) P-C4' energy: -31.783
flat angles C4'-P-C4' energy: -29.882
flat angles P-C4'-P energy: -22.607
tors. eta vs tors. theta energy: -48.641
Dist. restrs. and SS energy: 0.173 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.647 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 433
Temperature: 1.000000
Total energy: -550.552337 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.552337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.040586 (E_RNA)
where:
Base-Base interactions energy: -384.513
where: short stacking energy: -147.981
Base-Backbone interact. energy: -0.094
local terms energy: -166.433660
where:
bonds (distance) C4'-P energy: -29.480
bonds (distance) P-C4' energy: -29.531
flat angles C4'-P-C4' energy: -34.960
flat angles P-C4'-P energy: -25.931
tors. eta vs tors. theta energy: -46.532
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: 1
=====================================
Write number: 433
Temperature: 1.050000
Total energy: -541.372938 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.372938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.676310 (E_RNA)
where:
Base-Base interactions energy: -381.612
where: short stacking energy: -151.473
Base-Backbone interact. energy: -0.581
local terms energy: -159.483446
where:
bonds (distance) C4'-P energy: -28.007
bonds (distance) P-C4' energy: -25.712
flat angles C4'-P-C4' energy: -33.779
flat angles P-C4'-P energy: -25.699
tors. eta vs tors. theta energy: -46.288
Dist. restrs. and SS energy: 0.303 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 433
Temperature: 1.100000
Total energy: -541.219960 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.219960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.924446 (E_RNA)
where:
Base-Base interactions energy: -383.235
where: short stacking energy: -155.875
Base-Backbone interact. energy: -0.285
local terms energy: -158.404264
where:
bonds (distance) C4'-P energy: -29.175
bonds (distance) P-C4' energy: -25.166
flat angles C4'-P-C4' energy: -32.380
flat angles P-C4'-P energy: -24.249
tors. eta vs tors. theta energy: -47.435
Dist. restrs. and SS energy: 0.704 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 433
Temperature: 1.150000
Total energy: -529.604395 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.604395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.921523 (E_RNA)
where:
Base-Base interactions energy: -377.991
where: short stacking energy: -150.893
Base-Backbone interact. energy: -0.016
local terms energy: -152.772664
where:
bonds (distance) C4'-P energy: -27.502
bonds (distance) P-C4' energy: -23.358
flat angles C4'-P-C4' energy: -32.555
flat angles P-C4'-P energy: -22.599
tors. eta vs tors. theta energy: -46.759
Dist. restrs. and SS energy: 0.317 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.858 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 433
Temperature: 1.200000
Total energy: -516.167315 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.167315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.706149 (E_RNA)
where:
Base-Base interactions energy: -380.632
where: short stacking energy: -144.403
Base-Backbone interact. energy: -0.209
local terms energy: -135.864574
where:
bonds (distance) C4'-P energy: -17.430
bonds (distance) P-C4' energy: -18.850
flat angles C4'-P-C4' energy: -31.103
flat angles P-C4'-P energy: -20.890
tors. eta vs tors. theta energy: -47.591
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: 5
=====================================
Write number: 433
Temperature: 1.250000
Total energy: -522.089382 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.089382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.224964 (E_RNA)
where:
Base-Base interactions energy: -375.453
where: short stacking energy: -152.393
Base-Backbone interact. energy: -0.336
local terms energy: -146.436019
where:
bonds (distance) C4'-P energy: -16.998
bonds (distance) P-C4' energy: -28.676
flat angles C4'-P-C4' energy: -29.179
flat angles P-C4'-P energy: -23.659
tors. eta vs tors. theta energy: -47.924
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: 6
=====================================
Write number: 433
Temperature: 1.300000
Total energy: -486.483182 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -486.483182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -487.471355 (E_RNA)
where:
Base-Base interactions energy: -343.895
where: short stacking energy: -129.733
Base-Backbone interact. energy: 1.210
local terms energy: -145.112535
where:
bonds (distance) C4'-P energy: -26.659
bonds (distance) P-C4' energy: -25.161
flat angles C4'-P-C4' energy: -30.186
flat angles P-C4'-P energy: -18.569
tors. eta vs tors. theta energy: -44.538
Dist. restrs. and SS energy: 0.988 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.325 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 433
Temperature: 1.350000
Total energy: -412.603874 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -412.603874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -414.070948 (E_RNA)
where:
Base-Base interactions energy: -299.425
where: short stacking energy: -105.001
Base-Backbone interact. energy: 2.871
local terms energy: -118.211019
where:
bonds (distance) C4'-P energy: -21.907
bonds (distance) P-C4' energy: -22.711
flat angles C4'-P-C4' energy: -22.683
flat angles P-C4'-P energy: -21.498
tors. eta vs tors. theta energy: -29.412
Dist. restrs. and SS energy: 1.467 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.694 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 434
Temperature: 0.900000
Total energy: -557.481939 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.481939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.594934 (E_RNA)
where:
Base-Base interactions energy: -387.416
where: short stacking energy: -155.184
Base-Backbone interact. energy: -0.256
local terms energy: -169.922342
where:
bonds (distance) C4'-P energy: -33.248
bonds (distance) P-C4' energy: -34.583
flat angles C4'-P-C4' energy: -30.302
flat angles P-C4'-P energy: -24.627
tors. eta vs tors. theta energy: -47.161
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: 8
=====================================
Write number: 434
Temperature: 0.950000
Total energy: -552.378228 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.378228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.398591 (E_RNA)
where:
Base-Base interactions energy: -398.053
where: short stacking energy: -159.173
Base-Backbone interact. energy: -0.005
local terms energy: -154.341166
where:
bonds (distance) C4'-P energy: -26.264
bonds (distance) P-C4' energy: -26.310
flat angles C4'-P-C4' energy: -33.813
flat angles P-C4'-P energy: -20.631
tors. eta vs tors. theta energy: -47.323
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: 1
=====================================
Write number: 434
Temperature: 1.000000
Total energy: -556.326701 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.326701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.455492 (E_RNA)
where:
Base-Base interactions energy: -392.914
where: short stacking energy: -157.587
Base-Backbone interact. energy: -0.003
local terms energy: -163.538158
where:
bonds (distance) C4'-P energy: -30.460
bonds (distance) P-C4' energy: -29.728
flat angles C4'-P-C4' energy: -34.021
flat angles P-C4'-P energy: -20.109
tors. eta vs tors. theta energy: -49.221
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: 434
Temperature: 1.050000
Total energy: -541.929535 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.929535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.032042 (E_RNA)
where:
Base-Base interactions energy: -389.163
where: short stacking energy: -148.533
Base-Backbone interact. energy: -0.030
local terms energy: -153.408093
where:
bonds (distance) C4'-P energy: -26.738
bonds (distance) P-C4' energy: -26.729
flat angles C4'-P-C4' energy: -33.221
flat angles P-C4'-P energy: -19.502
tors. eta vs tors. theta energy: -47.218
Dist. restrs. and SS energy: 0.103 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.569 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 434
Temperature: 1.100000
Total energy: -534.979034 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.979034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.196700 (E_RNA)
where:
Base-Base interactions energy: -391.698
where: short stacking energy: -152.328
Base-Backbone interact. energy: -0.015
local terms energy: -144.184992
where:
bonds (distance) C4'-P energy: -23.473
bonds (distance) P-C4' energy: -23.382
flat angles C4'-P-C4' energy: -32.842
flat angles P-C4'-P energy: -17.239
tors. eta vs tors. theta energy: -47.249
Dist. restrs. and SS energy: 0.218 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.702 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 434
Temperature: 1.150000
Total energy: -525.902403 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.902403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.201815 (E_RNA)
where:
Base-Base interactions energy: -363.387
where: short stacking energy: -135.669
Base-Backbone interact. energy: -0.004
local terms energy: -162.810749
where:
bonds (distance) C4'-P energy: -31.267
bonds (distance) P-C4' energy: -29.030
flat angles C4'-P-C4' energy: -32.944
flat angles P-C4'-P energy: -24.438
tors. eta vs tors. theta energy: -45.133
Dist. restrs. and SS energy: 0.299 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 434
Temperature: 1.200000
Total energy: -516.390677 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.390677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.772690 (E_RNA)
where:
Base-Base interactions energy: -370.588
where: short stacking energy: -147.496
Base-Backbone interact. energy: -0.001
local terms energy: -146.891295
where:
bonds (distance) C4'-P energy: -28.271
bonds (distance) P-C4' energy: -26.685
flat angles C4'-P-C4' energy: -26.348
flat angles P-C4'-P energy: -23.470
tors. eta vs tors. theta energy: -42.117
Dist. restrs. and SS energy: 0.382 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.708 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 434
Temperature: 1.250000
Total energy: -512.950299 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.950299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.376803 (E_RNA)
where:
Base-Base interactions energy: -366.680
where: short stacking energy: -145.183
Base-Backbone interact. energy: -0.004
local terms energy: -146.847215
where:
bonds (distance) C4'-P energy: -24.831
bonds (distance) P-C4' energy: -20.041
flat angles C4'-P-C4' energy: -30.880
flat angles P-C4'-P energy: -25.555
tors. eta vs tors. theta energy: -45.540
Dist. restrs. and SS energy: 0.427 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.154 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 434
Temperature: 1.300000
Total energy: -495.878169 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -495.878169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -496.379491 (E_RNA)
where:
Base-Base interactions energy: -350.587
where: short stacking energy: -135.537
Base-Backbone interact. energy: -0.241
local terms energy: -145.550866
where:
bonds (distance) C4'-P energy: -27.008
bonds (distance) P-C4' energy: -26.517
flat angles C4'-P-C4' energy: -29.999
flat angles P-C4'-P energy: -17.295
tors. eta vs tors. theta energy: -44.732
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: 3
=====================================
Write number: 434
Temperature: 1.350000
Total energy: -429.231017 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -429.231017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -431.042359 (E_RNA)
where:
Base-Base interactions energy: -312.424
where: short stacking energy: -121.202
Base-Backbone interact. energy: 0.930
local terms energy: -119.547832
where:
bonds (distance) C4'-P energy: -27.482
bonds (distance) P-C4' energy: -22.677
flat angles C4'-P-C4' energy: -22.533
flat angles P-C4'-P energy: -14.859
tors. eta vs tors. theta energy: -31.997
Dist. restrs. and SS energy: 1.811 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 435
Temperature: 0.900000
Total energy: -561.091666 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.091666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.281190 (E_RNA)
where:
Base-Base interactions energy: -404.073
where: short stacking energy: -159.529
Base-Backbone interact. energy: -0.000
local terms energy: -157.207823
where:
bonds (distance) C4'-P energy: -24.794
bonds (distance) P-C4' energy: -29.318
flat angles C4'-P-C4' energy: -31.475
flat angles P-C4'-P energy: -23.685
tors. eta vs tors. theta energy: -47.935
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: 2, replica: 8
=====================================
Write number: 435
Temperature: 0.950000
Total energy: -557.741616 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.741616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.400793 (E_RNA)
where:
Base-Base interactions energy: -398.277
where: short stacking energy: -159.528
Base-Backbone interact. energy: -0.004
local terms energy: -160.119693
where:
bonds (distance) C4'-P energy: -31.020
bonds (distance) P-C4' energy: -27.928
flat angles C4'-P-C4' energy: -31.440
flat angles P-C4'-P energy: -21.955
tors. eta vs tors. theta energy: -47.777
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: 3, replica: 1
=====================================
Write number: 435
Temperature: 1.000000
Total energy: -546.394420 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.394420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.847350 (E_RNA)
where:
Base-Base interactions energy: -387.887
where: short stacking energy: -152.952
Base-Backbone interact. energy: -0.003
local terms energy: -158.957516
where:
bonds (distance) C4'-P energy: -26.199
bonds (distance) P-C4' energy: -31.999
flat angles C4'-P-C4' energy: -29.462
flat angles P-C4'-P energy: -22.109
tors. eta vs tors. theta energy: -49.188
Dist. restrs. and SS energy: 0.453 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 435
Temperature: 1.050000
Total energy: -544.651791 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.651791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.887794 (E_RNA)
where:
Base-Base interactions energy: -385.211
where: short stacking energy: -155.614
Base-Backbone interact. energy: -0.503
local terms energy: -159.173911
where:
bonds (distance) C4'-P energy: -29.298
bonds (distance) P-C4' energy: -29.401
flat angles C4'-P-C4' energy: -33.757
flat angles P-C4'-P energy: -19.620
tors. eta vs tors. theta energy: -47.098
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: 7
=====================================
Write number: 435
Temperature: 1.100000
Total energy: -538.249151 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.249151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.290015 (E_RNA)
where:
Base-Base interactions energy: -385.052
where: short stacking energy: -148.345
Base-Backbone interact. energy: -0.069
local terms energy: -153.296861
where:
bonds (distance) C4'-P energy: -22.257
bonds (distance) P-C4' energy: -27.764
flat angles C4'-P-C4' energy: -33.431
flat angles P-C4'-P energy: -23.375
tors. eta vs tors. theta energy: -46.470
Dist. restrs. and SS energy: 0.041 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.127 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 435
Temperature: 1.150000
Total energy: -533.642377 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.642377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.472790 (E_RNA)
where:
Base-Base interactions energy: -379.022
where: short stacking energy: -145.301
Base-Backbone interact. energy: -0.001
local terms energy: -155.450064
where:
bonds (distance) C4'-P energy: -27.644
bonds (distance) P-C4' energy: -28.675
flat angles C4'-P-C4' energy: -31.026
flat angles P-C4'-P energy: -20.870
tors. eta vs tors. theta energy: -47.236
Dist. restrs. and SS energy: 0.830 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 435
Temperature: 1.200000
Total energy: -508.582462 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.582462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.187511 (E_RNA)
where:
Base-Base interactions energy: -359.584
where: short stacking energy: -144.768
Base-Backbone interact. energy: -0.413
local terms energy: -149.822122
where:
bonds (distance) C4'-P energy: -16.291
bonds (distance) P-C4' energy: -33.112
flat angles C4'-P-C4' energy: -30.009
flat angles P-C4'-P energy: -21.047
tors. eta vs tors. theta energy: -49.363
Dist. restrs. and SS energy: 0.605 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.632 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 435
Temperature: 1.250000
Total energy: -501.577632 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.577632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.918419 (E_RNA)
where:
Base-Base interactions energy: -367.998
where: short stacking energy: -138.749
Base-Backbone interact. energy: -0.014
local terms energy: -134.431778
where:
bonds (distance) C4'-P energy: -26.700
bonds (distance) P-C4' energy: -21.927
flat angles C4'-P-C4' energy: -24.903
flat angles P-C4'-P energy: -17.070
tors. eta vs tors. theta energy: -43.832
Dist. restrs. and SS energy: 0.341 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.525 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 435
Temperature: 1.300000
Total energy: -503.135390 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.135390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.612898 (E_RNA)
where:
Base-Base interactions energy: -351.875
where: short stacking energy: -144.463
Base-Backbone interact. energy: -0.014
local terms energy: -151.723575
where:
bonds (distance) C4'-P energy: -21.854
bonds (distance) P-C4' energy: -28.754
flat angles C4'-P-C4' energy: -31.086
flat angles P-C4'-P energy: -21.601
tors. eta vs tors. theta energy: -48.429
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: 3
=====================================
Write number: 435
Temperature: 1.350000
Total energy: -420.673537 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -420.673537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -429.607166 (E_RNA)
where:
Base-Base interactions energy: -306.854
where: short stacking energy: -111.845
Base-Backbone interact. energy: 1.216
local terms energy: -125.364158
where:
bonds (distance) C4'-P energy: -25.255
bonds (distance) P-C4' energy: -20.444
flat angles C4'-P-C4' energy: -30.759
flat angles P-C4'-P energy: -18.759
tors. eta vs tors. theta energy: -30.148
Dist. restrs. and SS energy: 8.934 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.395 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 436
Temperature: 0.900000
Total energy: -574.466293 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -574.466293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -574.753310 (E_RNA)
where:
Base-Base interactions energy: -411.483
where: short stacking energy: -169.465
Base-Backbone interact. energy: -0.001
local terms energy: -163.269345
where:
bonds (distance) C4'-P energy: -27.327
bonds (distance) P-C4' energy: -28.007
flat angles C4'-P-C4' energy: -33.564
flat angles P-C4'-P energy: -24.025
tors. eta vs tors. theta energy: -50.346
Dist. restrs. and SS energy: 0.287 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 436
Temperature: 0.950000
Total energy: -566.137275 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -566.137275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -566.211007 (E_RNA)
where:
Base-Base interactions energy: -402.788
where: short stacking energy: -159.848
Base-Backbone interact. energy: -0.001
local terms energy: -163.421875
where:
bonds (distance) C4'-P energy: -25.826
bonds (distance) P-C4' energy: -29.134
flat angles C4'-P-C4' energy: -32.074
flat angles P-C4'-P energy: -25.143
tors. eta vs tors. theta energy: -51.244
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: 1
=====================================
Write number: 436
Temperature: 1.000000
Total energy: -543.273502 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.273502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.703129 (E_RNA)
where:
Base-Base interactions energy: -392.732
where: short stacking energy: -152.405
Base-Backbone interact. energy: -0.198
local terms energy: -150.773508
where:
bonds (distance) C4'-P energy: -18.620
bonds (distance) P-C4' energy: -24.062
flat angles C4'-P-C4' energy: -32.534
flat angles P-C4'-P energy: -26.024
tors. eta vs tors. theta energy: -49.534
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: 436
Temperature: 1.050000
Total energy: -528.091693 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.091693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.317427 (E_RNA)
where:
Base-Base interactions energy: -371.460
where: short stacking energy: -144.948
Base-Backbone interact. energy: -0.100
local terms energy: -156.756826
where:
bonds (distance) C4'-P energy: -22.355
bonds (distance) P-C4' energy: -29.431
flat angles C4'-P-C4' energy: -33.486
flat angles P-C4'-P energy: -22.849
tors. eta vs tors. theta energy: -48.636
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: 4
=====================================
Write number: 436
Temperature: 1.100000
Total energy: -545.743616 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.743616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.881867 (E_RNA)
where:
Base-Base interactions energy: -389.935
where: short stacking energy: -153.381
Base-Backbone interact. energy: -0.075
local terms energy: -155.871786
where:
bonds (distance) C4'-P energy: -25.213
bonds (distance) P-C4' energy: -29.862
flat angles C4'-P-C4' energy: -31.219
flat angles P-C4'-P energy: -22.048
tors. eta vs tors. theta energy: -47.530
Dist. restrs. and SS energy: 0.138 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 436
Temperature: 1.150000
Total energy: -528.856098 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.856098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.198610 (E_RNA)
where:
Base-Base interactions energy: -378.889
where: short stacking energy: -150.526
Base-Backbone interact. energy: -0.664
local terms energy: -149.898992
where:
bonds (distance) C4'-P energy: -28.141
bonds (distance) P-C4' energy: -24.019
flat angles C4'-P-C4' energy: -30.220
flat angles P-C4'-P energy: -21.436
tors. eta vs tors. theta energy: -46.083
Dist. restrs. and SS energy: 0.343 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.254 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 436
Temperature: 1.200000
Total energy: -508.827410 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.827410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.115850 (E_RNA)
where:
Base-Base interactions energy: -378.221
where: short stacking energy: -148.530
Base-Backbone interact. energy: -0.030
local terms energy: -131.961228
where:
bonds (distance) C4'-P energy: -22.327
bonds (distance) P-C4' energy: -24.019
flat angles C4'-P-C4' energy: -25.598
flat angles P-C4'-P energy: -16.417
tors. eta vs tors. theta energy: -43.601
Dist. restrs. and SS energy: 0.288 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.096 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 436
Temperature: 1.250000
Total energy: -505.600704 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.600704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.044737 (E_RNA)
where:
Base-Base interactions energy: -360.977
where: short stacking energy: -135.702
Base-Backbone interact. energy: 0.788
local terms energy: -145.931434
where:
bonds (distance) C4'-P energy: -20.726
bonds (distance) P-C4' energy: -32.286
flat angles C4'-P-C4' energy: -31.811
flat angles P-C4'-P energy: -16.619
tors. eta vs tors. theta energy: -44.490
Dist. restrs. and SS energy: 0.444 (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: 5
=====================================
Write number: 436
Temperature: 1.300000
Total energy: -494.425064 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -494.425064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -494.924188 (E_RNA)
where:
Base-Base interactions energy: -351.891
where: short stacking energy: -133.214
Base-Backbone interact. energy: 1.085
local terms energy: -144.118666
where:
bonds (distance) C4'-P energy: -27.051
bonds (distance) P-C4' energy: -27.849
flat angles C4'-P-C4' energy: -25.824
flat angles P-C4'-P energy: -20.784
tors. eta vs tors. theta energy: -42.610
Dist. restrs. and SS energy: 0.499 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 436
Temperature: 1.350000
Total energy: -428.666605 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -428.666605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -430.616391 (E_RNA)
where:
Base-Base interactions energy: -331.381
where: short stacking energy: -120.425
Base-Backbone interact. energy: 1.060
local terms energy: -100.990802
where:
bonds (distance) C4'-P energy: -19.379
bonds (distance) P-C4' energy: -16.280
flat angles C4'-P-C4' energy: -23.242
flat angles P-C4'-P energy: -8.324
tors. eta vs tors. theta energy: -33.766
Dist. restrs. and SS energy: 1.950 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.695 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 437
Temperature: 0.900000
Total energy: -567.350452 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -567.350452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -567.639707 (E_RNA)
where:
Base-Base interactions energy: -402.339
where: short stacking energy: -161.624
Base-Backbone interact. energy: -0.002
local terms energy: -165.298223
where:
bonds (distance) C4'-P energy: -24.630
bonds (distance) P-C4' energy: -30.343
flat angles C4'-P-C4' energy: -35.965
flat angles P-C4'-P energy: -24.219
tors. eta vs tors. theta energy: -50.141
Dist. restrs. and SS energy: 0.289 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 437
Temperature: 0.950000
Total energy: -574.758499 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -574.758499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -574.968952 (E_RNA)
where:
Base-Base interactions energy: -405.555
where: short stacking energy: -168.507
Base-Backbone interact. energy: -0.412
local terms energy: -169.955061
where:
bonds (distance) C4'-P energy: -29.111
bonds (distance) P-C4' energy: -26.320
flat angles C4'-P-C4' energy: -33.626
flat angles P-C4'-P energy: -29.483
tors. eta vs tors. theta energy: -51.415
Dist. restrs. and SS energy: 0.210 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.953 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 437
Temperature: 1.000000
Total energy: -539.292115 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.292115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.777954 (E_RNA)
where:
Base-Base interactions energy: -376.975
where: short stacking energy: -145.457
Base-Backbone interact. energy: -0.015
local terms energy: -162.788387
where:
bonds (distance) C4'-P energy: -27.076
bonds (distance) P-C4' energy: -25.386
flat angles C4'-P-C4' energy: -34.926
flat angles P-C4'-P energy: -26.624
tors. eta vs tors. theta energy: -48.775
Dist. restrs. and SS energy: 0.486 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 437
Temperature: 1.050000
Total energy: -522.769202 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.769202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.328366 (E_RNA)
where:
Base-Base interactions energy: -372.495
where: short stacking energy: -142.641
Base-Backbone interact. energy: -0.299
local terms energy: -151.448217
where:
bonds (distance) C4'-P energy: -21.965
bonds (distance) P-C4' energy: -27.610
flat angles C4'-P-C4' energy: -32.552
flat angles P-C4'-P energy: -23.730
tors. eta vs tors. theta energy: -45.592
Dist. restrs. and SS energy: 0.559 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.914 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 437
Temperature: 1.100000
Total energy: -533.989396 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.989396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.219546 (E_RNA)
where:
Base-Base interactions energy: -385.087
where: short stacking energy: -151.671
Base-Backbone interact. energy: -0.139
local terms energy: -148.993161
where:
bonds (distance) C4'-P energy: -23.816
bonds (distance) P-C4' energy: -22.455
flat angles C4'-P-C4' energy: -32.473
flat angles P-C4'-P energy: -23.203
tors. eta vs tors. theta energy: -47.046
Dist. restrs. and SS energy: 0.230 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 437
Temperature: 1.150000
Total energy: -529.827456 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.827456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.132624 (E_RNA)
where:
Base-Base interactions energy: -386.338
where: short stacking energy: -147.788
Base-Backbone interact. energy: -0.002
local terms energy: -144.987708
where:
bonds (distance) C4'-P energy: -25.084
bonds (distance) P-C4' energy: -24.713
flat angles C4'-P-C4' energy: -33.118
flat angles P-C4'-P energy: -18.750
tors. eta vs tors. theta energy: -43.322
Dist. restrs. and SS energy: 0.305 (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: 7
=====================================
Write number: 437
Temperature: 1.200000
Total energy: -518.797443 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.797443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.073879 (E_RNA)
where:
Base-Base interactions energy: -372.911
where: short stacking energy: -138.846
Base-Backbone interact. energy: 1.435
local terms energy: -147.809745
where:
bonds (distance) C4'-P energy: -25.676
bonds (distance) P-C4' energy: -28.761
flat angles C4'-P-C4' energy: -32.212
flat angles P-C4'-P energy: -19.554
tors. eta vs tors. theta energy: -41.607
Dist. restrs. and SS energy: 0.276 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.212 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 437
Temperature: 1.250000
Total energy: -515.312042 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.312042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.613793 (E_RNA)
where:
Base-Base interactions energy: -372.145
where: short stacking energy: -138.689
Base-Backbone interact. energy: -0.004
local terms energy: -143.463899
where:
bonds (distance) C4'-P energy: -17.926
bonds (distance) P-C4' energy: -25.253
flat angles C4'-P-C4' energy: -33.353
flat angles P-C4'-P energy: -20.459
tors. eta vs tors. theta energy: -46.473
Dist. restrs. and SS energy: 0.302 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 437
Temperature: 1.300000
Total energy: -499.266648 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.266648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.821188 (E_RNA)
where:
Base-Base interactions energy: -354.666
where: short stacking energy: -135.532
Base-Backbone interact. energy: -0.261
local terms energy: -144.894240
where:
bonds (distance) C4'-P energy: -23.556
bonds (distance) P-C4' energy: -26.447
flat angles C4'-P-C4' energy: -29.711
flat angles P-C4'-P energy: -19.967
tors. eta vs tors. theta energy: -45.214
Dist. restrs. and SS energy: 0.555 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 437
Temperature: 1.350000
Total energy: -446.425249 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -446.425249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -449.973700 (E_RNA)
where:
Base-Base interactions energy: -325.615
where: short stacking energy: -125.870
Base-Backbone interact. energy: -0.481
local terms energy: -123.878028
where:
bonds (distance) C4'-P energy: -21.101
bonds (distance) P-C4' energy: -25.266
flat angles C4'-P-C4' energy: -24.341
flat angles P-C4'-P energy: -15.518
tors. eta vs tors. theta energy: -37.652
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: 9
=====================================
Write number: 438
Temperature: 0.900000
Total energy: -560.082222 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.082222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.336410 (E_RNA)
where:
Base-Base interactions energy: -400.756
where: short stacking energy: -162.634
Base-Backbone interact. energy: -0.000
local terms energy: -159.579966
where:
bonds (distance) C4'-P energy: -27.140
bonds (distance) P-C4' energy: -27.585
flat angles C4'-P-C4' energy: -33.716
flat angles P-C4'-P energy: -22.653
tors. eta vs tors. theta energy: -48.485
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: 8
=====================================
Write number: 438
Temperature: 0.950000
Total energy: -565.524278 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.524278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.674430 (E_RNA)
where:
Base-Base interactions energy: -398.143
where: short stacking energy: -155.953
Base-Backbone interact. energy: -0.024
local terms energy: -167.508132
where:
bonds (distance) C4'-P energy: -29.162
bonds (distance) P-C4' energy: -29.854
flat angles C4'-P-C4' energy: -33.010
flat angles P-C4'-P energy: -27.522
tors. eta vs tors. theta energy: -47.960
Dist. restrs. and SS energy: 0.150 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 438
Temperature: 1.000000
Total energy: -529.593206 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.593206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.878529 (E_RNA)
where:
Base-Base interactions energy: -381.112
where: short stacking energy: -144.482
Base-Backbone interact. energy: -0.160
local terms energy: -149.079892
where:
bonds (distance) C4'-P energy: -28.345
bonds (distance) P-C4' energy: -26.790
flat angles C4'-P-C4' energy: -27.905
flat angles P-C4'-P energy: -21.182
tors. eta vs tors. theta energy: -44.857
Dist. restrs. and SS energy: 0.285 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.473 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 438
Temperature: 1.050000
Total energy: -537.453551 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.453551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.669622 (E_RNA)
where:
Base-Base interactions energy: -379.941
where: short stacking energy: -147.298
Base-Backbone interact. energy: -0.414
local terms energy: -157.314583
where:
bonds (distance) C4'-P energy: -22.051
bonds (distance) P-C4' energy: -27.824
flat angles C4'-P-C4' energy: -33.712
flat angles P-C4'-P energy: -25.185
tors. eta vs tors. theta energy: -48.543
Dist. restrs. and SS energy: 0.216 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 438
Temperature: 1.100000
Total energy: -527.318173 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.318173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.631642 (E_RNA)
where:
Base-Base interactions energy: -380.088
where: short stacking energy: -149.751
Base-Backbone interact. energy: -0.000
local terms energy: -147.914134
where:
bonds (distance) C4'-P energy: -18.300
bonds (distance) P-C4' energy: -25.956
flat angles C4'-P-C4' energy: -31.489
flat angles P-C4'-P energy: -22.791
tors. eta vs tors. theta energy: -49.378
Dist. restrs. and SS energy: 0.313 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.371 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 438
Temperature: 1.150000
Total energy: -517.916039 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.916039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.042850 (E_RNA)
where:
Base-Base interactions energy: -376.876
where: short stacking energy: -150.731
Base-Backbone interact. energy: -0.008
local terms energy: -141.158768
where:
bonds (distance) C4'-P energy: -20.519
bonds (distance) P-C4' energy: -28.927
flat angles C4'-P-C4' energy: -29.761
flat angles P-C4'-P energy: -17.919
tors. eta vs tors. theta energy: -44.033
Dist. restrs. and SS energy: 0.127 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 438
Temperature: 1.200000
Total energy: -518.389114 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.389114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.561414 (E_RNA)
where:
Base-Base interactions energy: -370.429
where: short stacking energy: -143.537
Base-Backbone interact. energy: -0.043
local terms energy: -148.088474
where:
bonds (distance) C4'-P energy: -24.526
bonds (distance) P-C4' energy: -21.121
flat angles C4'-P-C4' energy: -30.370
flat angles P-C4'-P energy: -23.594
tors. eta vs tors. theta energy: -48.477
Dist. restrs. and SS energy: 0.172 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 438
Temperature: 1.250000
Total energy: -503.266612 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.266612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.299922 (E_RNA)
where:
Base-Base interactions energy: -362.203
where: short stacking energy: -137.529
Base-Backbone interact. energy: -0.034
local terms energy: -143.419255
where:
bonds (distance) C4'-P energy: -28.325
bonds (distance) P-C4' energy: -21.613
flat angles C4'-P-C4' energy: -27.615
flat angles P-C4'-P energy: -20.902
tors. eta vs tors. theta energy: -44.964
Dist. restrs. and SS energy: 0.033 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.355 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 438
Temperature: 1.300000
Total energy: -450.770110 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -450.770110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -451.797978 (E_RNA)
where:
Base-Base interactions energy: -326.627
where: short stacking energy: -125.554
Base-Backbone interact. energy: 1.611
local terms energy: -126.782190
where:
bonds (distance) C4'-P energy: -20.894
bonds (distance) P-C4' energy: -25.218
flat angles C4'-P-C4' energy: -25.069
flat angles P-C4'-P energy: -16.970
tors. eta vs tors. theta energy: -38.630
Dist. restrs. and SS energy: 1.028 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 438
Temperature: 1.350000
Total energy: -487.426241 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -487.426241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -488.047145 (E_RNA)
where:
Base-Base interactions energy: -359.961
where: short stacking energy: -138.190
Base-Backbone interact. energy: 0.095
local terms energy: -128.365969
where:
bonds (distance) C4'-P energy: -21.989
bonds (distance) P-C4' energy: -14.891
flat angles C4'-P-C4' energy: -31.088
flat angles P-C4'-P energy: -14.183
tors. eta vs tors. theta energy: -46.215
Dist. restrs. and SS energy: 0.621 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.184 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 439
Temperature: 0.900000
Total energy: -563.010616 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.010616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.450908 (E_RNA)
where:
Base-Base interactions energy: -406.599
where: short stacking energy: -161.077
Base-Backbone interact. energy: -0.454
local terms energy: -156.398387
where:
bonds (distance) C4'-P energy: -27.805
bonds (distance) P-C4' energy: -22.060
flat angles C4'-P-C4' energy: -33.844
flat angles P-C4'-P energy: -24.697
tors. eta vs tors. theta energy: -47.992
Dist. restrs. and SS energy: 0.440 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 439
Temperature: 0.950000
Total energy: -547.671846 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.671846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.190956 (E_RNA)
where:
Base-Base interactions energy: -385.850
where: short stacking energy: -157.153
Base-Backbone interact. energy: -0.130
local terms energy: -162.524896
where:
bonds (distance) C4'-P energy: -29.253
bonds (distance) P-C4' energy: -28.464
flat angles C4'-P-C4' energy: -30.786
flat angles P-C4'-P energy: -23.858
tors. eta vs tors. theta energy: -50.164
Dist. restrs. and SS energy: 0.519 (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: 10
=====================================
Write number: 439
Temperature: 1.000000
Total energy: -549.691843 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.691843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.180653 (E_RNA)
where:
Base-Base interactions energy: -388.489
where: short stacking energy: -153.222
Base-Backbone interact. energy: -0.284
local terms energy: -161.407517
where:
bonds (distance) C4'-P energy: -28.957
bonds (distance) P-C4' energy: -32.316
flat angles C4'-P-C4' energy: -28.821
flat angles P-C4'-P energy: -21.902
tors. eta vs tors. theta energy: -49.412
Dist. restrs. and SS energy: 0.489 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 439
Temperature: 1.050000
Total energy: -537.044866 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.044866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.594294 (E_RNA)
where:
Base-Base interactions energy: -386.616
where: short stacking energy: -151.646
Base-Backbone interact. energy: -0.045
local terms energy: -150.933609
where:
bonds (distance) C4'-P energy: -19.523
bonds (distance) P-C4' energy: -27.112
flat angles C4'-P-C4' energy: -33.973
flat angles P-C4'-P energy: -25.043
tors. eta vs tors. theta energy: -45.282
Dist. restrs. and SS energy: 0.549 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 439
Temperature: 1.100000
Total energy: -526.906954 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.906954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.399506 (E_RNA)
where:
Base-Base interactions energy: -374.821
where: short stacking energy: -144.206
Base-Backbone interact. energy: -0.044
local terms energy: -152.534901
where:
bonds (distance) C4'-P energy: -24.186
bonds (distance) P-C4' energy: -24.905
flat angles C4'-P-C4' energy: -29.886
flat angles P-C4'-P energy: -24.207
tors. eta vs tors. theta energy: -49.350
Dist. restrs. and SS energy: 0.493 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 439
Temperature: 1.150000
Total energy: -521.230684 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.230684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.389774 (E_RNA)
where:
Base-Base interactions energy: -374.499
where: short stacking energy: -148.172
Base-Backbone interact. energy: -0.033
local terms energy: -146.857681
where:
bonds (distance) C4'-P energy: -23.962
bonds (distance) P-C4' energy: -26.750
flat angles C4'-P-C4' energy: -33.368
flat angles P-C4'-P energy: -18.804
tors. eta vs tors. theta energy: -43.974
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: 7, replica: 7
=====================================
Write number: 439
Temperature: 1.200000
Total energy: -516.848469 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.848469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.276012 (E_RNA)
where:
Base-Base interactions energy: -376.959
where: short stacking energy: -151.267
Base-Backbone interact. energy: -0.247
local terms energy: -140.069753
where:
bonds (distance) C4'-P energy: -26.595
bonds (distance) P-C4' energy: -16.721
flat angles C4'-P-C4' energy: -30.504
flat angles P-C4'-P energy: -20.485
tors. eta vs tors. theta energy: -45.765
Dist. restrs. and SS energy: 0.428 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 439
Temperature: 1.250000
Total energy: -452.596713 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -452.596713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -453.633698 (E_RNA)
where:
Base-Base interactions energy: -327.278
where: short stacking energy: -126.455
Base-Backbone interact. energy: 3.799
local terms energy: -130.271245
where:
bonds (distance) C4'-P energy: -18.350
bonds (distance) P-C4' energy: -29.923
flat angles C4'-P-C4' energy: -22.660
flat angles P-C4'-P energy: -18.622
tors. eta vs tors. theta energy: -40.717
Dist. restrs. and SS energy: 1.037 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.117 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 439
Temperature: 1.300000
Total energy: -502.622480 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.622480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.849217 (E_RNA)
where:
Base-Base interactions energy: -361.288
where: short stacking energy: -134.799
Base-Backbone interact. energy: -0.099
local terms energy: -141.462524
where:
bonds (distance) C4'-P energy: -23.680
bonds (distance) P-C4' energy: -22.624
flat angles C4'-P-C4' energy: -28.296
flat angles P-C4'-P energy: -25.471
tors. eta vs tors. theta energy: -41.391
Dist. restrs. and SS energy: 0.227 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 439
Temperature: 1.350000
Total energy: -486.561921 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -486.561921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -486.818082 (E_RNA)
where:
Base-Base interactions energy: -355.711
where: short stacking energy: -135.654
Base-Backbone interact. energy: -0.312
local terms energy: -130.795971
where:
bonds (distance) C4'-P energy: -15.156
bonds (distance) P-C4' energy: -16.746
flat angles C4'-P-C4' energy: -29.062
flat angles P-C4'-P energy: -24.602
tors. eta vs tors. theta energy: -45.229
Dist. restrs. and SS energy: 0.256 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 440
Temperature: 0.900000
Total energy: -565.384132 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.384132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.647105 (E_RNA)
where:
Base-Base interactions energy: -404.695
where: short stacking energy: -159.489
Base-Backbone interact. energy: -0.000
local terms energy: -160.952277
where:
bonds (distance) C4'-P energy: -26.855
bonds (distance) P-C4' energy: -25.384
flat angles C4'-P-C4' energy: -35.005
flat angles P-C4'-P energy: -26.280
tors. eta vs tors. theta energy: -47.429
Dist. restrs. and SS energy: 0.263 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 440
Temperature: 0.950000
Total energy: -561.029868 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.029868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.150539 (E_RNA)
where:
Base-Base interactions energy: -392.129
where: short stacking energy: -157.029
Base-Backbone interact. energy: -0.024
local terms energy: -168.997893
where:
bonds (distance) C4'-P energy: -28.503
bonds (distance) P-C4' energy: -30.050
flat angles C4'-P-C4' energy: -36.039
flat angles P-C4'-P energy: -24.839
tors. eta vs tors. theta energy: -49.567
Dist. restrs. and SS energy: 0.121 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 440
Temperature: 1.000000
Total energy: -543.736478 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.736478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.122451 (E_RNA)
where:
Base-Base interactions energy: -383.341
where: short stacking energy: -154.318
Base-Backbone interact. energy: -0.046
local terms energy: -162.704498
where:
bonds (distance) C4'-P energy: -27.286
bonds (distance) P-C4' energy: -30.480
flat angles C4'-P-C4' energy: -31.078
flat angles P-C4'-P energy: -26.437
tors. eta vs tors. theta energy: -47.424
Dist. restrs. and SS energy: 0.386 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.969 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 440
Temperature: 1.050000
Total energy: -531.599466 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.599466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.720611 (E_RNA)
where:
Base-Base interactions energy: -382.439
where: short stacking energy: -149.033
Base-Backbone interact. energy: -0.010
local terms energy: -149.271422
where:
bonds (distance) C4'-P energy: -24.503
bonds (distance) P-C4' energy: -24.449
flat angles C4'-P-C4' energy: -32.044
flat angles P-C4'-P energy: -24.508
tors. eta vs tors. theta energy: -43.767
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: 5, replica: 4
=====================================
Write number: 440
Temperature: 1.100000
Total energy: -533.030195 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.030195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.255571 (E_RNA)
where:
Base-Base interactions energy: -386.999
where: short stacking energy: -152.716
Base-Backbone interact. energy: -0.006
local terms energy: -146.250535
where:
bonds (distance) C4'-P energy: -27.415
bonds (distance) P-C4' energy: -23.909
flat angles C4'-P-C4' energy: -25.814
flat angles P-C4'-P energy: -22.800
tors. eta vs tors. theta energy: -46.313
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: 1
=====================================
Write number: 440
Temperature: 1.150000
Total energy: -516.850235 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.850235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.187643 (E_RNA)
where:
Base-Base interactions energy: -374.548
where: short stacking energy: -142.800
Base-Backbone interact. energy: -0.001
local terms energy: -142.638380
where:
bonds (distance) C4'-P energy: -19.040
bonds (distance) P-C4' energy: -28.714
flat angles C4'-P-C4' energy: -31.410
flat angles P-C4'-P energy: -16.604
tors. eta vs tors. theta energy: -46.870
Dist. restrs. and SS energy: 0.337 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 440
Temperature: 1.200000
Total energy: -446.786980 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -446.786980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -449.843858 (E_RNA)
where:
Base-Base interactions energy: -337.087
where: short stacking energy: -118.235
Base-Backbone interact. energy: 0.083
local terms energy: -114.457643
where:
bonds (distance) C4'-P energy: -17.976
bonds (distance) P-C4' energy: -24.440
flat angles C4'-P-C4' energy: -24.339
flat angles P-C4'-P energy: -13.391
tors. eta vs tors. theta energy: -34.311
Dist. restrs. and SS energy: 3.057 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.617 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 440
Temperature: 1.250000
Total energy: -513.887590 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.887590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.190196 (E_RNA)
where:
Base-Base interactions energy: -375.231
where: short stacking energy: -142.187
Base-Backbone interact. energy: -0.002
local terms energy: -138.957205
where:
bonds (distance) C4'-P energy: -22.249
bonds (distance) P-C4' energy: -21.666
flat angles C4'-P-C4' energy: -30.058
flat angles P-C4'-P energy: -19.215
tors. eta vs tors. theta energy: -45.769
Dist. restrs. and SS energy: 0.303 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 440
Temperature: 1.300000
Total energy: -501.085266 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.085266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.418294 (E_RNA)
where:
Base-Base interactions energy: -371.756
where: short stacking energy: -142.594
Base-Backbone interact. energy: -0.017
local terms energy: -129.827966
where:
bonds (distance) C4'-P energy: -11.818
bonds (distance) P-C4' energy: -24.199
flat angles C4'-P-C4' energy: -28.121
flat angles P-C4'-P energy: -21.144
tors. eta vs tors. theta energy: -44.546
Dist. restrs. and SS energy: 0.333 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.183 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 440
Temperature: 1.350000
Total energy: -489.334452 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -489.334452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -489.843630 (E_RNA)
where:
Base-Base interactions energy: -353.249
where: short stacking energy: -134.836
Base-Backbone interact. energy: -0.014
local terms energy: -136.587682
where:
bonds (distance) C4'-P energy: -20.648
bonds (distance) P-C4' energy: -23.162
flat angles C4'-P-C4' energy: -26.780
flat angles P-C4'-P energy: -19.638
tors. eta vs tors. theta energy: -46.358
Dist. restrs. and SS energy: 0.509 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.007 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 441
Temperature: 0.900000
Total energy: -558.590509 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.590509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.897613 (E_RNA)
where:
Base-Base interactions energy: -394.377
where: short stacking energy: -157.737
Base-Backbone interact. energy: -0.128
local terms energy: -164.392839
where:
bonds (distance) C4'-P energy: -26.868
bonds (distance) P-C4' energy: -28.353
flat angles C4'-P-C4' energy: -33.584
flat angles P-C4'-P energy: -26.496
tors. eta vs tors. theta energy: -49.093
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: 10
=====================================
Write number: 441
Temperature: 0.950000
Total energy: -554.556259 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.556259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.635821 (E_RNA)
where:
Base-Base interactions energy: -398.049
where: short stacking energy: -158.031
Base-Backbone interact. energy: -0.243
local terms energy: -156.343610
where:
bonds (distance) C4'-P energy: -22.152
bonds (distance) P-C4' energy: -29.276
flat angles C4'-P-C4' energy: -33.766
flat angles P-C4'-P energy: -25.552
tors. eta vs tors. theta energy: -45.598
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: 441
Temperature: 1.000000
Total energy: -548.615737 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.615737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.979845 (E_RNA)
where:
Base-Base interactions energy: -389.258
where: short stacking energy: -152.485
Base-Backbone interact. energy: -0.008
local terms energy: -159.713235
where:
bonds (distance) C4'-P energy: -30.481
bonds (distance) P-C4' energy: -17.710
flat angles C4'-P-C4' energy: -35.020
flat angles P-C4'-P energy: -27.085
tors. eta vs tors. theta energy: -49.416
Dist. restrs. and SS energy: 0.364 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 441
Temperature: 1.050000
Total energy: -536.133840 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.133840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.446715 (E_RNA)
where:
Base-Base interactions energy: -385.493
where: short stacking energy: -147.763
Base-Backbone interact. energy: -0.042
local terms energy: -150.912063
where:
bonds (distance) C4'-P energy: -31.956
bonds (distance) P-C4' energy: -26.739
flat angles C4'-P-C4' energy: -27.065
flat angles P-C4'-P energy: -20.867
tors. eta vs tors. theta energy: -44.284
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: 2
=====================================
Write number: 441
Temperature: 1.100000
Total energy: -536.854006 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.854006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.253699 (E_RNA)
where:
Base-Base interactions energy: -386.355
where: short stacking energy: -148.969
Base-Backbone interact. energy: -0.074
local terms energy: -150.824250
where:
bonds (distance) C4'-P energy: -18.827
bonds (distance) P-C4' energy: -29.692
flat angles C4'-P-C4' energy: -30.955
flat angles P-C4'-P energy: -23.306
tors. eta vs tors. theta energy: -48.044
Dist. restrs. and SS energy: 0.400 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 441
Temperature: 1.150000
Total energy: -506.927478 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.927478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.170722 (E_RNA)
where:
Base-Base interactions energy: -368.526
where: short stacking energy: -142.282
Base-Backbone interact. energy: -0.054
local terms energy: -138.590953
where:
bonds (distance) C4'-P energy: -23.949
bonds (distance) P-C4' energy: -24.616
flat angles C4'-P-C4' energy: -28.033
flat angles P-C4'-P energy: -19.410
tors. eta vs tors. theta energy: -42.582
Dist. restrs. and SS energy: 0.243 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 441
Temperature: 1.200000
Total energy: -479.450368 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -479.450368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -480.671756 (E_RNA)
where:
Base-Base interactions energy: -346.273
where: short stacking energy: -123.733
Base-Backbone interact. energy: -0.473
local terms energy: -133.925843
where:
bonds (distance) C4'-P energy: -25.726
bonds (distance) P-C4' energy: -29.318
flat angles C4'-P-C4' energy: -28.820
flat angles P-C4'-P energy: -16.063
tors. eta vs tors. theta energy: -33.998
Dist. restrs. and SS energy: 1.221 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 441
Temperature: 1.250000
Total energy: -503.694504 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.694504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.910564 (E_RNA)
where:
Base-Base interactions energy: -370.358
where: short stacking energy: -140.837
Base-Backbone interact. energy: 1.289
local terms energy: -137.752337
where:
bonds (distance) C4'-P energy: -22.056
bonds (distance) P-C4' energy: -22.166
flat angles C4'-P-C4' energy: -25.459
flat angles P-C4'-P energy: -20.954
tors. eta vs tors. theta energy: -47.117
Dist. restrs. and SS energy: 0.216 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.910 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 441
Temperature: 1.300000
Total energy: -507.185073 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.185073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.361174 (E_RNA)
where:
Base-Base interactions energy: -365.383
where: short stacking energy: -139.472
Base-Backbone interact. energy: -0.196
local terms energy: -143.111937
where:
bonds (distance) C4'-P energy: -19.087
bonds (distance) P-C4' energy: -29.320
flat angles C4'-P-C4' energy: -29.965
flat angles P-C4'-P energy: -21.900
tors. eta vs tors. theta energy: -42.838
Dist. restrs. and SS energy: 0.176 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.329 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 441
Temperature: 1.350000
Total energy: -491.498358 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -491.498358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -492.161919 (E_RNA)
where:
Base-Base interactions energy: -364.806
where: short stacking energy: -140.179
Base-Backbone interact. energy: -0.273
local terms energy: -127.335519
where:
bonds (distance) C4'-P energy: -16.522
bonds (distance) P-C4' energy: -21.891
flat angles C4'-P-C4' energy: -32.000
flat angles P-C4'-P energy: -11.048
tors. eta vs tors. theta energy: -45.875
Dist. restrs. and SS energy: 0.664 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.252 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 442
Temperature: 0.900000
Total energy: -561.397397 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.397397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.627403 (E_RNA)
where:
Base-Base interactions energy: -400.405
where: short stacking energy: -161.236
Base-Backbone interact. energy: -0.026
local terms energy: -162.085065
where:
bonds (distance) C4'-P energy: -27.921
bonds (distance) P-C4' energy: -28.099
flat angles C4'-P-C4' energy: -32.503
flat angles P-C4'-P energy: -26.619
tors. eta vs tors. theta energy: -46.942
Dist. restrs. and SS energy: 0.230 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.889 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 442
Temperature: 0.950000
Total energy: -555.645672 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.645672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.047532 (E_RNA)
where:
Base-Base interactions energy: -391.839
where: short stacking energy: -155.998
Base-Backbone interact. energy: -0.003
local terms energy: -164.206210
where:
bonds (distance) C4'-P energy: -29.194
bonds (distance) P-C4' energy: -28.685
flat angles C4'-P-C4' energy: -33.248
flat angles P-C4'-P energy: -23.873
tors. eta vs tors. theta energy: -49.206
Dist. restrs. and SS energy: 0.402 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 442
Temperature: 1.000000
Total energy: -547.518905 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.518905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.970818 (E_RNA)
where:
Base-Base interactions energy: -385.214
where: short stacking energy: -145.243
Base-Backbone interact. energy: -0.004
local terms energy: -162.753152
where:
bonds (distance) C4'-P energy: -29.473
bonds (distance) P-C4' energy: -28.879
flat angles C4'-P-C4' energy: -32.182
flat angles P-C4'-P energy: -23.499
tors. eta vs tors. theta energy: -48.721
Dist. restrs. and SS energy: 0.452 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 442
Temperature: 1.050000
Total energy: -538.803140 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.803140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.189187 (E_RNA)
where:
Base-Base interactions energy: -390.630
where: short stacking energy: -151.774
Base-Backbone interact. energy: -0.327
local terms energy: -148.232237
where:
bonds (distance) C4'-P energy: -25.660
bonds (distance) P-C4' energy: -24.216
flat angles C4'-P-C4' energy: -34.315
flat angles P-C4'-P energy: -19.528
tors. eta vs tors. theta energy: -44.513
Dist. restrs. and SS energy: 0.386 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 442
Temperature: 1.100000
Total energy: -527.167061 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.167061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.362339 (E_RNA)
where:
Base-Base interactions energy: -379.649
where: short stacking energy: -143.364
Base-Backbone interact. energy: 0.277
local terms energy: -147.989640
where:
bonds (distance) C4'-P energy: -22.926
bonds (distance) P-C4' energy: -26.777
flat angles C4'-P-C4' energy: -30.679
flat angles P-C4'-P energy: -23.361
tors. eta vs tors. theta energy: -44.246
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: 1
=====================================
Write number: 442
Temperature: 1.150000
Total energy: -524.306106 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.306106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.862563 (E_RNA)
where:
Base-Base interactions energy: -369.581
where: short stacking energy: -145.082
Base-Backbone interact. energy: -0.010
local terms energy: -155.271532
where:
bonds (distance) C4'-P energy: -24.579
bonds (distance) P-C4' energy: -28.858
flat angles C4'-P-C4' energy: -26.897
flat angles P-C4'-P energy: -26.093
tors. eta vs tors. theta energy: -48.844
Dist. restrs. and SS energy: 0.556 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 442
Temperature: 1.200000
Total energy: -510.744797 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.744797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.470291 (E_RNA)
where:
Base-Base interactions energy: -365.841
where: short stacking energy: -147.449
Base-Backbone interact. energy: -0.020
local terms energy: -146.071632
where:
bonds (distance) C4'-P energy: -22.535
bonds (distance) P-C4' energy: -25.302
flat angles C4'-P-C4' energy: -29.353
flat angles P-C4'-P energy: -25.746
tors. eta vs tors. theta energy: -43.136
Dist. restrs. and SS energy: 0.725 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.462 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 442
Temperature: 1.250000
Total energy: -458.936793 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -458.936793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -460.469123 (E_RNA)
where:
Base-Base interactions energy: -336.309
where: short stacking energy: -121.428
Base-Backbone interact. energy: -0.121
local terms energy: -124.038718
where:
bonds (distance) C4'-P energy: -17.544
bonds (distance) P-C4' energy: -26.991
flat angles C4'-P-C4' energy: -29.222
flat angles P-C4'-P energy: -17.841
tors. eta vs tors. theta energy: -32.440
Dist. restrs. and SS energy: 1.532 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 442
Temperature: 1.300000
Total energy: -491.676449 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -491.676449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -492.021923 (E_RNA)
where:
Base-Base interactions energy: -354.274
where: short stacking energy: -136.456
Base-Backbone interact. energy: -0.014
local terms energy: -137.734023
where:
bonds (distance) C4'-P energy: -20.373
bonds (distance) P-C4' energy: -25.421
flat angles C4'-P-C4' energy: -24.352
flat angles P-C4'-P energy: -23.384
tors. eta vs tors. theta energy: -44.205
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: 7
=====================================
Write number: 442
Temperature: 1.350000
Total energy: -486.736569 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -486.736569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -487.349101 (E_RNA)
where:
Base-Base interactions energy: -351.351
where: short stacking energy: -123.108
Base-Backbone interact. energy: -0.110
local terms energy: -136.200490
where:
bonds (distance) C4'-P energy: -17.637
bonds (distance) P-C4' energy: -26.739
flat angles C4'-P-C4' energy: -30.123
flat angles P-C4'-P energy: -18.418
tors. eta vs tors. theta energy: -43.284
Dist. restrs. and SS energy: 0.613 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.312 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 443
Temperature: 0.900000
Total energy: -558.585992 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.585992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.934903 (E_RNA)
where:
Base-Base interactions energy: -400.066
where: short stacking energy: -152.514
Base-Backbone interact. energy: -0.168
local terms energy: -159.199614
where:
bonds (distance) C4'-P energy: -30.001
bonds (distance) P-C4' energy: -21.563
flat angles C4'-P-C4' energy: -32.536
flat angles P-C4'-P energy: -23.915
tors. eta vs tors. theta energy: -51.184
Dist. restrs. and SS energy: 0.349 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.499 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 443
Temperature: 0.950000
Total energy: -553.434648 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.434648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.751604 (E_RNA)
where:
Base-Base interactions energy: -396.276
where: short stacking energy: -156.562
Base-Backbone interact. energy: -0.002
local terms energy: -157.473311
where:
bonds (distance) C4'-P energy: -25.711
bonds (distance) P-C4' energy: -29.368
flat angles C4'-P-C4' energy: -29.373
flat angles P-C4'-P energy: -23.852
tors. eta vs tors. theta energy: -49.169
Dist. restrs. and SS energy: 0.317 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 443
Temperature: 1.000000
Total energy: -535.753264 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.753264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.833358 (E_RNA)
where:
Base-Base interactions energy: -385.022
where: short stacking energy: -150.631
Base-Backbone interact. energy: -0.137
local terms energy: -150.675107
where:
bonds (distance) C4'-P energy: -24.958
bonds (distance) P-C4' energy: -22.402
flat angles C4'-P-C4' energy: -29.597
flat angles P-C4'-P energy: -24.917
tors. eta vs tors. theta energy: -48.801
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: 2
=====================================
Write number: 443
Temperature: 1.050000
Total energy: -540.287841 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.287841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.642195 (E_RNA)
where:
Base-Base interactions energy: -395.362
where: short stacking energy: -157.191
Base-Backbone interact. energy: -0.447
local terms energy: -144.833225
where:
bonds (distance) C4'-P energy: -21.121
bonds (distance) P-C4' energy: -23.878
flat angles C4'-P-C4' energy: -30.332
flat angles P-C4'-P energy: -21.031
tors. eta vs tors. theta energy: -48.471
Dist. restrs. and SS energy: 0.354 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 443
Temperature: 1.100000
Total energy: -539.932240 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.932240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.058135 (E_RNA)
where:
Base-Base interactions energy: -391.146
where: short stacking energy: -154.584
Base-Backbone interact. energy: -0.444
local terms energy: -148.468050
where:
bonds (distance) C4'-P energy: -24.117
bonds (distance) P-C4' energy: -25.299
flat angles C4'-P-C4' energy: -30.404
flat angles P-C4'-P energy: -24.651
tors. eta vs tors. theta energy: -43.998
Dist. restrs. and SS energy: 0.126 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 443
Temperature: 1.150000
Total energy: -512.247434 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.247434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.613508 (E_RNA)
where:
Base-Base interactions energy: -364.417
where: short stacking energy: -140.443
Base-Backbone interact. energy: -0.014
local terms energy: -148.182463
where:
bonds (distance) C4'-P energy: -29.841
bonds (distance) P-C4' energy: -21.405
flat angles C4'-P-C4' energy: -32.503
flat angles P-C4'-P energy: -20.046
tors. eta vs tors. theta energy: -44.388
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: 5
=====================================
Write number: 443
Temperature: 1.200000
Total energy: -498.376899 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -498.376899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -498.684356 (E_RNA)
where:
Base-Base interactions energy: -362.904
where: short stacking energy: -142.198
Base-Backbone interact. energy: -0.091
local terms energy: -137.126401
where:
bonds (distance) C4'-P energy: -17.632
bonds (distance) P-C4' energy: -27.425
flat angles C4'-P-C4' energy: -29.419
flat angles P-C4'-P energy: -20.115
tors. eta vs tors. theta energy: -42.536
Dist. restrs. and SS energy: 0.307 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.437 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 443
Temperature: 1.250000
Total energy: -520.153703 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.153703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.487919 (E_RNA)
where:
Base-Base interactions energy: -373.765
where: short stacking energy: -140.240
Base-Backbone interact. energy: -0.114
local terms energy: -147.324943
where:
bonds (distance) C4'-P energy: -27.351
bonds (distance) P-C4' energy: -24.722
flat angles C4'-P-C4' energy: -30.978
flat angles P-C4'-P energy: -22.323
tors. eta vs tors. theta energy: -41.951
Dist. restrs. and SS energy: 0.334 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.716 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 443
Temperature: 1.300000
Total energy: -441.702121 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -441.702121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -445.865513 (E_RNA)
where:
Base-Base interactions energy: -317.557
where: short stacking energy: -118.706
Base-Backbone interact. energy: -0.172
local terms energy: -128.135817
where:
bonds (distance) C4'-P energy: -20.509
bonds (distance) P-C4' energy: -30.322
flat angles C4'-P-C4' energy: -22.141
flat angles P-C4'-P energy: -18.537
tors. eta vs tors. theta energy: -36.628
Dist. restrs. and SS energy: 4.163 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 443
Temperature: 1.350000
Total energy: -499.478972 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.478972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.723843 (E_RNA)
where:
Base-Base interactions energy: -354.578
where: short stacking energy: -136.594
Base-Backbone interact. energy: 0.012
local terms energy: -146.410646
where:
bonds (distance) C4'-P energy: -22.039
bonds (distance) P-C4' energy: -28.988
flat angles C4'-P-C4' energy: -30.825
flat angles P-C4'-P energy: -25.138
tors. eta vs tors. theta energy: -39.420
Dist. restrs. and SS energy: 0.245 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.253 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 444
Temperature: 0.900000
Total energy: -564.856758 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -564.856758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.147481 (E_RNA)
where:
Base-Base interactions energy: -399.597
where: short stacking energy: -158.781
Base-Backbone interact. energy: -0.004
local terms energy: -165.546630
where:
bonds (distance) C4'-P energy: -29.269
bonds (distance) P-C4' energy: -28.565
flat angles C4'-P-C4' energy: -35.409
flat angles P-C4'-P energy: -24.766
tors. eta vs tors. theta energy: -47.538
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: 9
=====================================
Write number: 444
Temperature: 0.950000
Total energy: -557.052805 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.052805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.330693 (E_RNA)
where:
Base-Base interactions energy: -401.062
where: short stacking energy: -160.299
Base-Backbone interact. energy: -0.001
local terms energy: -156.267641
where:
bonds (distance) C4'-P energy: -25.683
bonds (distance) P-C4' energy: -22.838
flat angles C4'-P-C4' energy: -33.294
flat angles P-C4'-P energy: -25.072
tors. eta vs tors. theta energy: -49.380
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: 4
=====================================
Write number: 444
Temperature: 1.000000
Total energy: -539.890742 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.890742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.918253 (E_RNA)
where:
Base-Base interactions energy: -392.035
where: short stacking energy: -147.053
Base-Backbone interact. energy: -0.321
local terms energy: -147.563041
where:
bonds (distance) C4'-P energy: -27.585
bonds (distance) P-C4' energy: -24.122
flat angles C4'-P-C4' energy: -31.603
flat angles P-C4'-P energy: -17.863
tors. eta vs tors. theta energy: -46.389
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: 4, replica: 2
=====================================
Write number: 444
Temperature: 1.050000
Total energy: -539.341420 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.341420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.527667 (E_RNA)
where:
Base-Base interactions energy: -384.247
where: short stacking energy: -149.410
Base-Backbone interact. energy: -0.026
local terms energy: -155.254579
where:
bonds (distance) C4'-P energy: -21.706
bonds (distance) P-C4' energy: -23.360
flat angles C4'-P-C4' energy: -34.070
flat angles P-C4'-P energy: -29.276
tors. eta vs tors. theta energy: -46.843
Dist. restrs. and SS energy: 0.186 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 444
Temperature: 1.100000
Total energy: -531.266916 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.266916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.545648 (E_RNA)
where:
Base-Base interactions energy: -379.363
where: short stacking energy: -153.576
Base-Backbone interact. energy: -0.259
local terms energy: -151.922838
where:
bonds (distance) C4'-P energy: -21.026
bonds (distance) P-C4' energy: -30.043
flat angles C4'-P-C4' energy: -29.840
flat angles P-C4'-P energy: -24.206
tors. eta vs tors. theta energy: -46.808
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: 6, replica: 8
=====================================
Write number: 444
Temperature: 1.150000
Total energy: -530.365454 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.365454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.770512 (E_RNA)
where:
Base-Base interactions energy: -383.952
where: short stacking energy: -150.352
Base-Backbone interact. energy: -0.008
local terms energy: -146.810041
where:
bonds (distance) C4'-P energy: -22.537
bonds (distance) P-C4' energy: -30.252
flat angles C4'-P-C4' energy: -27.398
flat angles P-C4'-P energy: -17.627
tors. eta vs tors. theta energy: -48.996
Dist. restrs. and SS energy: 0.405 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 444
Temperature: 1.200000
Total energy: -524.081953 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.081953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.404013 (E_RNA)
where:
Base-Base interactions energy: -372.626
where: short stacking energy: -144.712
Base-Backbone interact. energy: -0.001
local terms energy: -151.776632
where:
bonds (distance) C4'-P energy: -25.151
bonds (distance) P-C4' energy: -23.943
flat angles C4'-P-C4' energy: -31.951
flat angles P-C4'-P energy: -24.042
tors. eta vs tors. theta energy: -46.690
Dist. restrs. and SS energy: 0.322 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 444
Temperature: 1.250000
Total energy: -506.535389 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.535389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.802720 (E_RNA)
where:
Base-Base interactions energy: -354.873
where: short stacking energy: -133.080
Base-Backbone interact. energy: -0.125
local terms energy: -151.937540
where:
bonds (distance) C4'-P energy: -23.967
bonds (distance) P-C4' energy: -29.861
flat angles C4'-P-C4' energy: -34.001
flat angles P-C4'-P energy: -19.701
tors. eta vs tors. theta energy: -44.407
Dist. restrs. and SS energy: 0.267 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.133 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 444
Temperature: 1.300000
Total energy: -495.739025 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -495.739025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -495.802075 (E_RNA)
where:
Base-Base interactions energy: -355.702
where: short stacking energy: -133.774
Base-Backbone interact. energy: -0.017
local terms energy: -140.082841
where:
bonds (distance) C4'-P energy: -28.071
bonds (distance) P-C4' energy: -23.503
flat angles C4'-P-C4' energy: -28.570
flat angles P-C4'-P energy: -15.801
tors. eta vs tors. theta energy: -44.138
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: 10, replica: 3
=====================================
Write number: 444
Temperature: 1.350000
Total energy: -431.440070 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -431.440070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -434.166732 (E_RNA)
where:
Base-Base interactions energy: -308.652
where: short stacking energy: -115.995
Base-Backbone interact. energy: -0.791
local terms energy: -124.724118
where:
bonds (distance) C4'-P energy: -20.559
bonds (distance) P-C4' energy: -28.805
flat angles C4'-P-C4' energy: -25.036
flat angles P-C4'-P energy: -16.985
tors. eta vs tors. theta energy: -33.340
Dist. restrs. and SS energy: 2.727 (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: 445
Temperature: 0.900000
Total energy: -562.276457 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.276457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.690897 (E_RNA)
where:
Base-Base interactions energy: -398.618
where: short stacking energy: -160.772
Base-Backbone interact. energy: -0.304
local terms energy: -163.768647
where:
bonds (distance) C4'-P energy: -22.821
bonds (distance) P-C4' energy: -29.124
flat angles C4'-P-C4' energy: -36.196
flat angles P-C4'-P energy: -24.915
tors. eta vs tors. theta energy: -50.714
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: 9
=====================================
Write number: 445
Temperature: 0.950000
Total energy: -552.793812 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.793812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.012420 (E_RNA)
where:
Base-Base interactions energy: -393.390
where: short stacking energy: -146.145
Base-Backbone interact. energy: -0.001
local terms energy: -159.621966
where:
bonds (distance) C4'-P energy: -25.025
bonds (distance) P-C4' energy: -30.790
flat angles C4'-P-C4' energy: -30.813
flat angles P-C4'-P energy: -26.471
tors. eta vs tors. theta energy: -46.522
Dist. restrs. and SS energy: 0.219 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 445
Temperature: 1.000000
Total energy: -544.869390 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.869390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.276012 (E_RNA)
where:
Base-Base interactions energy: -390.489
where: short stacking energy: -155.463
Base-Backbone interact. energy: -0.068
local terms energy: -154.718882
where:
bonds (distance) C4'-P energy: -27.039
bonds (distance) P-C4' energy: -23.004
flat angles C4'-P-C4' energy: -34.143
flat angles P-C4'-P energy: -22.527
tors. eta vs tors. theta energy: -48.006
Dist. restrs. and SS energy: 0.407 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 445
Temperature: 1.050000
Total energy: -534.915501 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.915501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.077634 (E_RNA)
where:
Base-Base interactions energy: -386.701
where: short stacking energy: -156.557
Base-Backbone interact. energy: -0.029
local terms energy: -148.347585
where:
bonds (distance) C4'-P energy: -19.536
bonds (distance) P-C4' energy: -26.930
flat angles C4'-P-C4' energy: -35.103
flat angles P-C4'-P energy: -21.856
tors. eta vs tors. theta energy: -44.923
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: 2
=====================================
Write number: 445
Temperature: 1.100000
Total energy: -530.127009 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.127009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.502987 (E_RNA)
where:
Base-Base interactions energy: -380.550
where: short stacking energy: -150.490
Base-Backbone interact. energy: -0.004
local terms energy: -151.490111
where:
bonds (distance) C4'-P energy: -21.987
bonds (distance) P-C4' energy: -28.762
flat angles C4'-P-C4' energy: -32.770
flat angles P-C4'-P energy: -21.624
tors. eta vs tors. theta energy: -46.347
Dist. restrs. and SS energy: 0.376 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.542 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 445
Temperature: 1.150000
Total energy: -528.427118 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.427118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.851981 (E_RNA)
where:
Base-Base interactions energy: -376.656
where: short stacking energy: -145.639
Base-Backbone interact. energy: -0.007
local terms energy: -152.188810
where:
bonds (distance) C4'-P energy: -19.597
bonds (distance) P-C4' energy: -26.969
flat angles C4'-P-C4' energy: -33.204
flat angles P-C4'-P energy: -23.974
tors. eta vs tors. theta energy: -48.445
Dist. restrs. and SS energy: 0.425 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 445
Temperature: 1.200000
Total energy: -506.152318 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.152318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.581713 (E_RNA)
where:
Base-Base interactions energy: -369.661
where: short stacking energy: -139.094
Base-Backbone interact. energy: -0.095
local terms energy: -136.825892
where:
bonds (distance) C4'-P energy: -21.627
bonds (distance) P-C4' energy: -27.724
flat angles C4'-P-C4' energy: -29.932
flat angles P-C4'-P energy: -16.228
tors. eta vs tors. theta energy: -41.315
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: 5
=====================================
Write number: 445
Temperature: 1.250000
Total energy: -512.023605 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.023605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.395170 (E_RNA)
where:
Base-Base interactions energy: -372.152
where: short stacking energy: -143.771
Base-Backbone interact. energy: -0.369
local terms energy: -139.938721
where:
bonds (distance) C4'-P energy: -20.923
bonds (distance) P-C4' energy: -33.219
flat angles C4'-P-C4' energy: -27.378
flat angles P-C4'-P energy: -16.213
tors. eta vs tors. theta energy: -42.205
Dist. restrs. and SS energy: 0.372 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.065 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 445
Temperature: 1.300000
Total energy: -496.986416 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -496.986416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -498.054503 (E_RNA)
where:
Base-Base interactions energy: -360.395
where: short stacking energy: -135.531
Base-Backbone interact. energy: 0.946
local terms energy: -142.314891
where:
bonds (distance) C4'-P energy: -23.722
bonds (distance) P-C4' energy: -28.276
flat angles C4'-P-C4' energy: -27.125
flat angles P-C4'-P energy: -22.953
tors. eta vs tors. theta energy: -40.240
Dist. restrs. and SS energy: 1.068 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.709 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 445
Temperature: 1.350000
Total energy: -451.745643 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -451.745643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -453.106444 (E_RNA)
where:
Base-Base interactions energy: -330.520
where: short stacking energy: -121.725
Base-Backbone interact. energy: 2.923
local terms energy: -125.509322
where:
bonds (distance) C4'-P energy: -20.289
bonds (distance) P-C4' energy: -27.102
flat angles C4'-P-C4' energy: -30.411
flat angles P-C4'-P energy: -13.621
tors. eta vs tors. theta energy: -34.087
Dist. restrs. and SS energy: 1.361 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 446
Temperature: 0.900000
Total energy: -558.635217 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.635217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.026837 (E_RNA)
where:
Base-Base interactions energy: -392.504
where: short stacking energy: -156.643
Base-Backbone interact. energy: -0.001
local terms energy: -166.520925
where:
bonds (distance) C4'-P energy: -29.186
bonds (distance) P-C4' energy: -32.926
flat angles C4'-P-C4' energy: -33.592
flat angles P-C4'-P energy: -23.845
tors. eta vs tors. theta energy: -46.972
Dist. restrs. and SS energy: 0.392 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 446
Temperature: 0.950000
Total energy: -547.841587 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.841587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.077687 (E_RNA)
where:
Base-Base interactions energy: -394.296
where: short stacking energy: -156.182
Base-Backbone interact. energy: -0.240
local terms energy: -153.541728
where:
bonds (distance) C4'-P energy: -29.252
bonds (distance) P-C4' energy: -24.352
flat angles C4'-P-C4' energy: -33.172
flat angles P-C4'-P energy: -16.909
tors. eta vs tors. theta energy: -49.856
Dist. restrs. and SS energy: 0.236 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 446
Temperature: 1.000000
Total energy: -549.567643 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.567643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.735744 (E_RNA)
where:
Base-Base interactions energy: -387.541
where: short stacking energy: -152.147
Base-Backbone interact. energy: -0.002
local terms energy: -162.192346
where:
bonds (distance) C4'-P energy: -25.613
bonds (distance) P-C4' energy: -32.631
flat angles C4'-P-C4' energy: -32.575
flat angles P-C4'-P energy: -26.116
tors. eta vs tors. theta energy: -45.257
Dist. restrs. and SS energy: 0.168 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 446
Temperature: 1.050000
Total energy: -538.147026 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.147026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.304874 (E_RNA)
where:
Base-Base interactions energy: -391.733
where: short stacking energy: -151.107
Base-Backbone interact. energy: -0.032
local terms energy: -146.540554
where:
bonds (distance) C4'-P energy: -26.392
bonds (distance) P-C4' energy: -23.202
flat angles C4'-P-C4' energy: -27.266
flat angles P-C4'-P energy: -21.881
tors. eta vs tors. theta energy: -47.800
Dist. restrs. and SS energy: 0.158 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 446
Temperature: 1.100000
Total energy: -548.064911 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.064911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.217413 (E_RNA)
where:
Base-Base interactions energy: -394.555
where: short stacking energy: -161.845
Base-Backbone interact. energy: -0.001
local terms energy: -153.661263
where:
bonds (distance) C4'-P energy: -28.202
bonds (distance) P-C4' energy: -27.466
flat angles C4'-P-C4' energy: -31.554
flat angles P-C4'-P energy: -21.003
tors. eta vs tors. theta energy: -45.437
Dist. restrs. and SS energy: 0.153 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 446
Temperature: 1.150000
Total energy: -525.300813 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.300813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.419110 (E_RNA)
where:
Base-Base interactions energy: -378.862
where: short stacking energy: -150.057
Base-Backbone interact. energy: -0.158
local terms energy: -146.398535
where:
bonds (distance) C4'-P energy: -26.309
bonds (distance) P-C4' energy: -26.837
flat angles C4'-P-C4' energy: -28.967
flat angles P-C4'-P energy: -18.552
tors. eta vs tors. theta energy: -45.733
Dist. restrs. and SS energy: 0.118 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 446
Temperature: 1.200000
Total energy: -503.222035 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.222035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.656768 (E_RNA)
where:
Base-Base interactions energy: -370.276
where: short stacking energy: -136.231
Base-Backbone interact. energy: -0.254
local terms energy: -133.126414
where:
bonds (distance) C4'-P energy: -19.193
bonds (distance) P-C4' energy: -21.516
flat angles C4'-P-C4' energy: -31.364
flat angles P-C4'-P energy: -21.928
tors. eta vs tors. theta energy: -39.124
Dist. restrs. and SS energy: 0.435 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 446
Temperature: 1.250000
Total energy: -498.865817 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -498.865817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.789100 (E_RNA)
where:
Base-Base interactions energy: -359.680
where: short stacking energy: -139.824
Base-Backbone interact. energy: -0.148
local terms energy: -139.961052
where:
bonds (distance) C4'-P energy: -21.955
bonds (distance) P-C4' energy: -26.510
flat angles C4'-P-C4' energy: -30.447
flat angles P-C4'-P energy: -15.582
tors. eta vs tors. theta energy: -45.467
Dist. restrs. and SS energy: 0.923 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 446
Temperature: 1.300000
Total energy: -471.192458 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -471.192458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -472.767788 (E_RNA)
where:
Base-Base interactions energy: -339.002
where: short stacking energy: -123.704
Base-Backbone interact. energy: -0.088
local terms energy: -133.888828
where:
bonds (distance) C4'-P energy: -23.153
bonds (distance) P-C4' energy: -27.815
flat angles C4'-P-C4' energy: -25.500
flat angles P-C4'-P energy: -19.218
tors. eta vs tors. theta energy: -38.203
Dist. restrs. and SS energy: 1.575 (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: 7
=====================================
Write number: 446
Temperature: 1.350000
Total energy: -493.968669 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -493.968669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -494.548164 (E_RNA)
where:
Base-Base interactions energy: -361.436
where: short stacking energy: -138.044
Base-Backbone interact. energy: -0.033
local terms energy: -133.079933
where:
bonds (distance) C4'-P energy: -16.805
bonds (distance) P-C4' energy: -22.144
flat angles C4'-P-C4' energy: -32.167
flat angles P-C4'-P energy: -20.586
tors. eta vs tors. theta energy: -41.377
Dist. restrs. and SS energy: 0.579 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 447
Temperature: 0.900000
Total energy: -567.622673 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -567.622673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -568.076170 (E_RNA)
where:
Base-Base interactions energy: -392.046
where: short stacking energy: -154.657
Base-Backbone interact. energy: -0.124
local terms energy: -176.223191
where:
bonds (distance) C4'-P energy: -30.776
bonds (distance) P-C4' energy: -33.735
flat angles C4'-P-C4' energy: -34.334
flat angles P-C4'-P energy: -26.742
tors. eta vs tors. theta energy: -50.635
Dist. restrs. and SS energy: 0.453 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.317 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 447
Temperature: 0.950000
Total energy: -550.483245 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.483245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.889980 (E_RNA)
where:
Base-Base interactions energy: -387.530
where: short stacking energy: -157.481
Base-Backbone interact. energy: -0.043
local terms energy: -163.316523
where:
bonds (distance) C4'-P energy: -26.637
bonds (distance) P-C4' energy: -31.219
flat angles C4'-P-C4' energy: -34.298
flat angles P-C4'-P energy: -21.600
tors. eta vs tors. theta energy: -49.563
Dist. restrs. and SS energy: 0.407 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 447
Temperature: 1.000000
Total energy: -549.679793 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.679793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.841968 (E_RNA)
where:
Base-Base interactions energy: -400.311
where: short stacking energy: -162.666
Base-Backbone interact. energy: -0.001
local terms energy: -149.530832
where:
bonds (distance) C4'-P energy: -23.759
bonds (distance) P-C4' energy: -20.364
flat angles C4'-P-C4' energy: -28.393
flat angles P-C4'-P energy: -26.291
tors. eta vs tors. theta energy: -50.724
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: 8
=====================================
Write number: 447
Temperature: 1.050000
Total energy: -531.693799 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.693799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.006207 (E_RNA)
where:
Base-Base interactions energy: -377.740
where: short stacking energy: -146.988
Base-Backbone interact. energy: -0.019
local terms energy: -155.158438
where:
bonds (distance) C4'-P energy: -24.793
bonds (distance) P-C4' energy: -31.379
flat angles C4'-P-C4' energy: -30.603
flat angles P-C4'-P energy: -21.814
tors. eta vs tors. theta energy: -46.570
Dist. restrs. and SS energy: 0.312 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.911 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 447
Temperature: 1.100000
Total energy: -517.859416 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.859416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.296548 (E_RNA)
where:
Base-Base interactions energy: -377.596
where: short stacking energy: -146.675
Base-Backbone interact. energy: -0.328
local terms energy: -140.372608
where:
bonds (distance) C4'-P energy: -28.889
bonds (distance) P-C4' energy: -23.230
flat angles C4'-P-C4' energy: -24.371
flat angles P-C4'-P energy: -22.790
tors. eta vs tors. theta energy: -41.093
Dist. restrs. and SS energy: 0.437 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 447
Temperature: 1.150000
Total energy: -511.001008 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.001008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.144369 (E_RNA)
where:
Base-Base interactions energy: -368.958
where: short stacking energy: -144.034
Base-Backbone interact. energy: -0.005
local terms energy: -142.576339
where:
bonds (distance) C4'-P energy: -25.903
bonds (distance) P-C4' energy: -25.307
flat angles C4'-P-C4' energy: -27.572
flat angles P-C4'-P energy: -21.518
tors. eta vs tors. theta energy: -42.277
Dist. restrs. and SS energy: 0.143 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.395 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 447
Temperature: 1.200000
Total energy: -524.141647 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.141647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.332130 (E_RNA)
where:
Base-Base interactions energy: -376.128
where: short stacking energy: -148.391
Base-Backbone interact. energy: -0.136
local terms energy: -148.588754
where:
bonds (distance) C4'-P energy: -27.148
bonds (distance) P-C4' energy: -27.437
flat angles C4'-P-C4' energy: -31.025
flat angles P-C4'-P energy: -13.051
tors. eta vs tors. theta energy: -49.927
Dist. restrs. and SS energy: 0.190 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.521 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 447
Temperature: 1.250000
Total energy: -466.623145 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -466.623145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -468.477361 (E_RNA)
where:
Base-Base interactions energy: -350.753
where: short stacking energy: -135.373
Base-Backbone interact. energy: -0.529
local terms energy: -117.195543
where:
bonds (distance) C4'-P energy: -13.346
bonds (distance) P-C4' energy: -19.365
flat angles C4'-P-C4' energy: -28.641
flat angles P-C4'-P energy: -17.886
tors. eta vs tors. theta energy: -37.958
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: 9, replica: 6
=====================================
Write number: 447
Temperature: 1.300000
Total energy: -497.924155 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -497.924155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -498.619119 (E_RNA)
where:
Base-Base interactions energy: -370.250
where: short stacking energy: -146.786
Base-Backbone interact. energy: -0.384
local terms energy: -127.985278
where:
bonds (distance) C4'-P energy: -20.596
bonds (distance) P-C4' energy: -14.962
flat angles C4'-P-C4' energy: -29.151
flat angles P-C4'-P energy: -20.092
tors. eta vs tors. theta energy: -43.184
Dist. restrs. and SS energy: 0.695 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 447
Temperature: 1.350000
Total energy: -500.612316 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.612316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.144244 (E_RNA)
where:
Base-Base interactions energy: -364.237
where: short stacking energy: -137.811
Base-Backbone interact. energy: -0.029
local terms energy: -136.878437
where:
bonds (distance) C4'-P energy: -23.348
bonds (distance) P-C4' energy: -23.718
flat angles C4'-P-C4' energy: -22.405
flat angles P-C4'-P energy: -23.634
tors. eta vs tors. theta energy: -43.773
Dist. restrs. and SS energy: 0.532 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 448
Temperature: 0.900000
Total energy: -569.692950 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -569.692950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -569.930470 (E_RNA)
where:
Base-Base interactions energy: -407.352
where: short stacking energy: -165.830
Base-Backbone interact. energy: -0.656
local terms energy: -161.967389
where:
bonds (distance) C4'-P energy: -29.233
bonds (distance) P-C4' energy: -26.656
flat angles C4'-P-C4' energy: -32.054
flat angles P-C4'-P energy: -24.034
tors. eta vs tors. theta energy: -49.991
Dist. restrs. and SS energy: 0.238 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.045 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 448
Temperature: 0.950000
Total energy: -554.629794 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.629794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.776375 (E_RNA)
where:
Base-Base interactions energy: -388.255
where: short stacking energy: -152.036
Base-Backbone interact. energy: 0.990
local terms energy: -167.511002
where:
bonds (distance) C4'-P energy: -30.796
bonds (distance) P-C4' energy: -30.698
flat angles C4'-P-C4' energy: -34.324
flat angles P-C4'-P energy: -26.483
tors. eta vs tors. theta energy: -45.210
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: 448
Temperature: 1.000000
Total energy: -544.154211 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.154211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.594880 (E_RNA)
where:
Base-Base interactions energy: -395.482
where: short stacking energy: -153.682
Base-Backbone interact. energy: -0.012
local terms energy: -149.100486
where:
bonds (distance) C4'-P energy: -26.106
bonds (distance) P-C4' energy: -24.472
flat angles C4'-P-C4' energy: -28.968
flat angles P-C4'-P energy: -21.802
tors. eta vs tors. theta energy: -47.752
Dist. restrs. and SS energy: 0.441 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 448
Temperature: 1.050000
Total energy: -525.306157 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.306157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.616324 (E_RNA)
where:
Base-Base interactions energy: -379.434
where: short stacking energy: -158.759
Base-Backbone interact. energy: -0.195
local terms energy: -145.987602
where:
bonds (distance) C4'-P energy: -26.494
bonds (distance) P-C4' energy: -29.117
flat angles C4'-P-C4' energy: -25.308
flat angles P-C4'-P energy: -17.415
tors. eta vs tors. theta energy: -47.654
Dist. restrs. and SS energy: 0.310 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 448
Temperature: 1.100000
Total energy: -521.134392 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.134392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.766712 (E_RNA)
where:
Base-Base interactions energy: -376.671
where: short stacking energy: -144.535
Base-Backbone interact. energy: -0.049
local terms energy: -145.046930
where:
bonds (distance) C4'-P energy: -26.723
bonds (distance) P-C4' energy: -24.422
flat angles C4'-P-C4' energy: -28.351
flat angles P-C4'-P energy: -20.180
tors. eta vs tors. theta energy: -45.371
Dist. restrs. and SS energy: 0.632 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 448
Temperature: 1.150000
Total energy: -519.045544 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.045544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.367026 (E_RNA)
where:
Base-Base interactions energy: -371.151
where: short stacking energy: -141.782
Base-Backbone interact. energy: -0.124
local terms energy: -148.092230
where:
bonds (distance) C4'-P energy: -19.610
bonds (distance) P-C4' energy: -28.000
flat angles C4'-P-C4' energy: -28.156
flat angles P-C4'-P energy: -28.047
tors. eta vs tors. theta energy: -44.279
Dist. restrs. and SS energy: 0.321 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 448
Temperature: 1.200000
Total energy: -520.230154 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.230154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.583218 (E_RNA)
where:
Base-Base interactions energy: -370.810
where: short stacking energy: -145.618
Base-Backbone interact. energy: -0.003
local terms energy: -151.003412
where:
bonds (distance) C4'-P energy: -25.758
bonds (distance) P-C4' energy: -24.283
flat angles C4'-P-C4' energy: -31.944
flat angles P-C4'-P energy: -21.225
tors. eta vs tors. theta energy: -47.794
Dist. restrs. and SS energy: 0.353 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.233 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 448
Temperature: 1.250000
Total energy: -479.010317 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -479.010317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -479.808694 (E_RNA)
where:
Base-Base interactions energy: -348.108
where: short stacking energy: -137.162
Base-Backbone interact. energy: -0.263
local terms energy: -131.437591
where:
bonds (distance) C4'-P energy: -24.480
bonds (distance) P-C4' energy: -21.901
flat angles C4'-P-C4' energy: -29.261
flat angles P-C4'-P energy: -15.847
tors. eta vs tors. theta energy: -39.949
Dist. restrs. and SS energy: 0.798 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 448
Temperature: 1.300000
Total energy: -497.942960 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -497.942960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -498.598159 (E_RNA)
where:
Base-Base interactions energy: -361.555
where: short stacking energy: -139.369
Base-Backbone interact. energy: -0.001
local terms energy: -137.042444
where:
bonds (distance) C4'-P energy: -14.017
bonds (distance) P-C4' energy: -19.611
flat angles C4'-P-C4' energy: -31.121
flat angles P-C4'-P energy: -23.525
tors. eta vs tors. theta energy: -48.769
Dist. restrs. and SS energy: 0.655 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 448
Temperature: 1.350000
Total energy: -476.784130 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -476.784130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -477.708324 (E_RNA)
where:
Base-Base interactions energy: -351.643
where: short stacking energy: -135.134
Base-Backbone interact. energy: -0.049
local terms energy: -126.016278
where:
bonds (distance) C4'-P energy: -14.740
bonds (distance) P-C4' energy: -25.884
flat angles C4'-P-C4' energy: -29.099
flat angles P-C4'-P energy: -16.593
tors. eta vs tors. theta energy: -39.700
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: 1, replica: 10
=====================================
Write number: 449
Temperature: 0.900000
Total energy: -562.408058 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.408058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.745003 (E_RNA)
where:
Base-Base interactions energy: -400.770
where: short stacking energy: -160.072
Base-Backbone interact. energy: -0.306
local terms energy: -161.668571
where:
bonds (distance) C4'-P energy: -22.987
bonds (distance) P-C4' energy: -31.184
flat angles C4'-P-C4' energy: -34.547
flat angles P-C4'-P energy: -25.967
tors. eta vs tors. theta energy: -46.984
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: 1
=====================================
Write number: 449
Temperature: 0.950000
Total energy: -561.883110 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.883110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.180368 (E_RNA)
where:
Base-Base interactions energy: -399.810
where: short stacking energy: -156.931
Base-Backbone interact. energy: -0.001
local terms energy: -162.369543
where:
bonds (distance) C4'-P energy: -27.613
bonds (distance) P-C4' energy: -31.845
flat angles C4'-P-C4' energy: -28.604
flat angles P-C4'-P energy: -24.042
tors. eta vs tors. theta energy: -50.265
Dist. restrs. and SS energy: 0.297 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 449
Temperature: 1.000000
Total energy: -546.865960 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.865960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.026118 (E_RNA)
where:
Base-Base interactions energy: -385.433
where: short stacking energy: -152.479
Base-Backbone interact. energy: -0.004
local terms energy: -161.588887
where:
bonds (distance) C4'-P energy: -25.719
bonds (distance) P-C4' energy: -33.228
flat angles C4'-P-C4' energy: -31.902
flat angles P-C4'-P energy: -25.392
tors. eta vs tors. theta energy: -45.348
Dist. restrs. and SS energy: 0.160 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 449
Temperature: 1.050000
Total energy: -541.433648 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.433648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.591676 (E_RNA)
where:
Base-Base interactions energy: -385.568
where: short stacking energy: -154.224
Base-Backbone interact. energy: -0.000
local terms energy: -156.023590
where:
bonds (distance) C4'-P energy: -28.307
bonds (distance) P-C4' energy: -23.954
flat angles C4'-P-C4' energy: -33.038
flat angles P-C4'-P energy: -24.073
tors. eta vs tors. theta energy: -46.651
Dist. restrs. and SS energy: 0.158 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 449
Temperature: 1.100000
Total energy: -530.038504 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.038504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.659153 (E_RNA)
where:
Base-Base interactions energy: -381.430
where: short stacking energy: -142.652
Base-Backbone interact. energy: -0.163
local terms energy: -149.065281
where:
bonds (distance) C4'-P energy: -30.904
bonds (distance) P-C4' energy: -22.524
flat angles C4'-P-C4' energy: -28.489
flat angles P-C4'-P energy: -21.967
tors. eta vs tors. theta energy: -45.182
Dist. restrs. and SS energy: 0.621 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 449
Temperature: 1.150000
Total energy: -499.891073 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.891073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.138241 (E_RNA)
where:
Base-Base interactions energy: -359.287
where: short stacking energy: -134.877
Base-Backbone interact. energy: 1.996
local terms energy: -142.847606
where:
bonds (distance) C4'-P energy: -19.541
bonds (distance) P-C4' energy: -30.012
flat angles C4'-P-C4' energy: -30.400
flat angles P-C4'-P energy: -21.891
tors. eta vs tors. theta energy: -41.003
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: 2
=====================================
Write number: 449
Temperature: 1.200000
Total energy: -510.972079 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.972079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.080430 (E_RNA)
where:
Base-Base interactions energy: -363.963
where: short stacking energy: -144.085
Base-Backbone interact. energy: -0.050
local terms energy: -147.067072
where:
bonds (distance) C4'-P energy: -26.817
bonds (distance) P-C4' energy: -30.233
flat angles C4'-P-C4' energy: -25.334
flat angles P-C4'-P energy: -23.549
tors. eta vs tors. theta energy: -41.134
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: 8, replica: 7
=====================================
Write number: 449
Temperature: 1.250000
Total energy: -490.883587 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -490.883587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -491.641706 (E_RNA)
where:
Base-Base interactions energy: -354.903
where: short stacking energy: -129.269
Base-Backbone interact. energy: -0.009
local terms energy: -136.729376
where:
bonds (distance) C4'-P energy: -21.726
bonds (distance) P-C4' energy: -26.876
flat angles C4'-P-C4' energy: -30.070
flat angles P-C4'-P energy: -17.005
tors. eta vs tors. theta energy: -41.052
Dist. restrs. and SS energy: 0.758 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 449
Temperature: 1.300000
Total energy: -471.468007 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -471.468007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -472.259987 (E_RNA)
where:
Base-Base interactions energy: -355.788
where: short stacking energy: -131.738
Base-Backbone interact. energy: 1.774
local terms energy: -118.246582
where:
bonds (distance) C4'-P energy: -10.395
bonds (distance) P-C4' energy: -30.339
flat angles C4'-P-C4' energy: -27.402
flat angles P-C4'-P energy: -12.789
tors. eta vs tors. theta energy: -37.323
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: 6
=====================================
Write number: 449
Temperature: 1.350000
Total energy: -480.751237 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -480.751237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -481.588920 (E_RNA)
where:
Base-Base interactions energy: -347.381
where: short stacking energy: -133.155
Base-Backbone interact. energy: -0.106
local terms energy: -134.320641
where:
bonds (distance) C4'-P energy: -25.521
bonds (distance) P-C4' energy: -24.516
flat angles C4'-P-C4' energy: -25.100
flat angles P-C4'-P energy: -16.850
tors. eta vs tors. theta energy: -42.333
Dist. restrs. and SS energy: 0.838 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.219 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 450
Temperature: 0.900000
Total energy: -562.785779 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.785779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.855984 (E_RNA)
where:
Base-Base interactions energy: -399.552
where: short stacking energy: -158.560
Base-Backbone interact. energy: 1.489
local terms energy: -164.792578
where:
bonds (distance) C4'-P energy: -26.503
bonds (distance) P-C4' energy: -29.689
flat angles C4'-P-C4' energy: -31.267
flat angles P-C4'-P energy: -22.830
tors. eta vs tors. theta energy: -54.504
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: 1
=====================================
Write number: 450
Temperature: 0.950000
Total energy: -540.631316 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.631316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.843124 (E_RNA)
where:
Base-Base interactions energy: -388.055
where: short stacking energy: -159.582
Base-Backbone interact. energy: -0.001
local terms energy: -152.787289
where:
bonds (distance) C4'-P energy: -25.259
bonds (distance) P-C4' energy: -20.583
flat angles C4'-P-C4' energy: -35.376
flat angles P-C4'-P energy: -22.104
tors. eta vs tors. theta energy: -49.464
Dist. restrs. and SS energy: 0.212 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 450
Temperature: 1.000000
Total energy: -544.683191 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.683191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.878135 (E_RNA)
where:
Base-Base interactions energy: -383.846
where: short stacking energy: -151.335
Base-Backbone interact. energy: -0.156
local terms energy: -160.875845
where:
bonds (distance) C4'-P energy: -28.384
bonds (distance) P-C4' energy: -29.090
flat angles C4'-P-C4' energy: -30.639
flat angles P-C4'-P energy: -25.337
tors. eta vs tors. theta energy: -47.426
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: 9
=====================================
Write number: 450
Temperature: 1.050000
Total energy: -536.979097 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.979097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.124401 (E_RNA)
where:
Base-Base interactions energy: -383.943
where: short stacking energy: -152.008
Base-Backbone interact. energy: -0.578
local terms energy: -152.603360
where:
bonds (distance) C4'-P energy: -26.659
bonds (distance) P-C4' energy: -28.203
flat angles C4'-P-C4' energy: -29.711
flat angles P-C4'-P energy: -22.877
tors. eta vs tors. theta energy: -45.153
Dist. restrs. and SS energy: 0.145 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 450
Temperature: 1.100000
Total energy: -539.369001 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.369001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.726612 (E_RNA)
where:
Base-Base interactions energy: -380.251
where: short stacking energy: -143.914
Base-Backbone interact. energy: 0.479
local terms energy: -159.954155
where:
bonds (distance) C4'-P energy: -24.834
bonds (distance) P-C4' energy: -29.284
flat angles C4'-P-C4' energy: -33.326
flat angles P-C4'-P energy: -26.576
tors. eta vs tors. theta energy: -45.934
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: 4
=====================================
Write number: 450
Temperature: 1.150000
Total energy: -511.307031 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.307031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.383086 (E_RNA)
where:
Base-Base interactions energy: -362.671
where: short stacking energy: -135.972
Base-Backbone interact. energy: -0.010
local terms energy: -148.701608
where:
bonds (distance) C4'-P energy: -28.277
bonds (distance) P-C4' energy: -24.641
flat angles C4'-P-C4' energy: -28.326
flat angles P-C4'-P energy: -22.930
tors. eta vs tors. theta energy: -44.527
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: 7, replica: 7
=====================================
Write number: 450
Temperature: 1.200000
Total energy: -499.538627 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.538627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.855642 (E_RNA)
where:
Base-Base interactions energy: -365.083
where: short stacking energy: -137.898
Base-Backbone interact. energy: -0.515
local terms energy: -134.257210
where:
bonds (distance) C4'-P energy: -24.371
bonds (distance) P-C4' energy: -22.857
flat angles C4'-P-C4' energy: -21.867
flat angles P-C4'-P energy: -19.967
tors. eta vs tors. theta energy: -45.195
Dist. restrs. and SS energy: 0.317 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 450
Temperature: 1.250000
Total energy: -493.000963 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -493.000963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -493.558019 (E_RNA)
where:
Base-Base interactions energy: -368.201
where: short stacking energy: -134.969
Base-Backbone interact. energy: -0.287
local terms energy: -125.351908
where:
bonds (distance) C4'-P energy: -11.304
bonds (distance) P-C4' energy: -28.654
flat angles C4'-P-C4' energy: -25.309
flat angles P-C4'-P energy: -18.582
tors. eta vs tors. theta energy: -41.504
Dist. restrs. and SS energy: 0.557 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.282 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 450
Temperature: 1.300000
Total energy: -502.551573 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.551573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.405954 (E_RNA)
where:
Base-Base interactions energy: -364.129
where: short stacking energy: -142.944
Base-Backbone interact. energy: 1.664
local terms energy: -140.940764
where:
bonds (distance) C4'-P energy: -21.850
bonds (distance) P-C4' energy: -22.890
flat angles C4'-P-C4' energy: -25.912
flat angles P-C4'-P energy: -22.723
tors. eta vs tors. theta energy: -47.566
Dist. restrs. and SS energy: 0.854 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 450
Temperature: 1.350000
Total energy: -419.926359 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -419.926359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -423.554551 (E_RNA)
where:
Base-Base interactions energy: -304.812
where: short stacking energy: -117.311
Base-Backbone interact. energy: -0.014
local terms energy: -118.728743
where:
bonds (distance) C4'-P energy: -22.175
bonds (distance) P-C4' energy: -20.111
flat angles C4'-P-C4' energy: -27.348
flat angles P-C4'-P energy: -15.255
tors. eta vs tors. theta energy: -33.840
Dist. restrs. and SS energy: 3.628 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 451
Temperature: 0.900000
Total energy: -567.432154 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -567.432154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -567.742398 (E_RNA)
where:
Base-Base interactions energy: -398.223
where: short stacking energy: -160.427
Base-Backbone interact. energy: -0.003
local terms energy: -169.779849
where:
bonds (distance) C4'-P energy: -31.352
bonds (distance) P-C4' energy: -26.355
flat angles C4'-P-C4' energy: -35.498
flat angles P-C4'-P energy: -24.075
tors. eta vs tors. theta energy: -52.501
Dist. restrs. and SS energy: 0.310 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.264 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 451
Temperature: 0.950000
Total energy: -552.192966 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.192966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.310143 (E_RNA)
where:
Base-Base interactions energy: -402.015
where: short stacking energy: -159.178
Base-Backbone interact. energy: -0.003
local terms energy: -150.292606
where:
bonds (distance) C4'-P energy: -19.793
bonds (distance) P-C4' energy: -25.427
flat angles C4'-P-C4' energy: -32.041
flat angles P-C4'-P energy: -20.433
tors. eta vs tors. theta energy: -52.598
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: 1
=====================================
Write number: 451
Temperature: 1.000000
Total energy: -540.874824 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.874824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.927463 (E_RNA)
where:
Base-Base interactions energy: -381.660
where: short stacking energy: -147.266
Base-Backbone interact. energy: -0.281
local terms energy: -158.987067
where:
bonds (distance) C4'-P energy: -27.510
bonds (distance) P-C4' energy: -31.170
flat angles C4'-P-C4' energy: -28.959
flat angles P-C4'-P energy: -24.758
tors. eta vs tors. theta energy: -46.590
Dist. restrs. and SS energy: 0.053 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 451
Temperature: 1.050000
Total energy: -535.805503 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.805503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.531698 (E_RNA)
where:
Base-Base interactions energy: -382.849
where: short stacking energy: -151.841
Base-Backbone interact. energy: -0.044
local terms energy: -154.967756
where:
bonds (distance) C4'-P energy: -25.812
bonds (distance) P-C4' energy: -30.129
flat angles C4'-P-C4' energy: -31.688
flat angles P-C4'-P energy: -18.379
tors. eta vs tors. theta energy: -48.959
Dist. restrs. and SS energy: 0.726 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.330 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 451
Temperature: 1.100000
Total energy: -533.382097 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.382097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.792700 (E_RNA)
where:
Base-Base interactions energy: -386.988
where: short stacking energy: -153.274
Base-Backbone interact. energy: -0.110
local terms energy: -146.695180
where:
bonds (distance) C4'-P energy: -27.624
bonds (distance) P-C4' energy: -26.356
flat angles C4'-P-C4' energy: -28.436
flat angles P-C4'-P energy: -18.340
tors. eta vs tors. theta energy: -45.940
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: 6, replica: 7
=====================================
Write number: 451
Temperature: 1.150000
Total energy: -515.004155 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.004155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.284592 (E_RNA)
where:
Base-Base interactions energy: -372.153
where: short stacking energy: -138.803
Base-Backbone interact. energy: -0.011
local terms energy: -143.121369
where:
bonds (distance) C4'-P energy: -21.441
bonds (distance) P-C4' energy: -29.751
flat angles C4'-P-C4' energy: -27.851
flat angles P-C4'-P energy: -23.605
tors. eta vs tors. theta energy: -40.474
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: 4
=====================================
Write number: 451
Temperature: 1.200000
Total energy: -521.429528 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.429528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.562502 (E_RNA)
where:
Base-Base interactions energy: -379.912
where: short stacking energy: -147.541
Base-Backbone interact. energy: -0.003
local terms energy: -141.647435
where:
bonds (distance) C4'-P energy: -23.043
bonds (distance) P-C4' energy: -24.679
flat angles C4'-P-C4' energy: -31.506
flat angles P-C4'-P energy: -20.154
tors. eta vs tors. theta energy: -42.265
Dist. restrs. and SS energy: 0.133 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 451
Temperature: 1.250000
Total energy: -509.891956 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.891956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.066196 (E_RNA)
where:
Base-Base interactions energy: -368.862
where: short stacking energy: -146.767
Base-Backbone interact. energy: -0.016
local terms energy: -141.188421
where:
bonds (distance) C4'-P energy: -21.412
bonds (distance) P-C4' energy: -28.605
flat angles C4'-P-C4' energy: -23.217
flat angles P-C4'-P energy: -21.508
tors. eta vs tors. theta energy: -46.447
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: 9, replica: 6
=====================================
Write number: 451
Temperature: 1.300000
Total energy: -501.290963 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.290963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.573270 (E_RNA)
where:
Base-Base interactions energy: -362.570
where: short stacking energy: -141.826
Base-Backbone interact. energy: -0.019
local terms energy: -138.984848
where:
bonds (distance) C4'-P energy: -25.270
bonds (distance) P-C4' energy: -24.755
flat angles C4'-P-C4' energy: -29.742
flat angles P-C4'-P energy: -15.897
tors. eta vs tors. theta energy: -43.321
Dist. restrs. and SS energy: 0.282 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 451
Temperature: 1.350000
Total energy: -428.768770 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -428.768770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -434.802652 (E_RNA)
where:
Base-Base interactions energy: -300.588
where: short stacking energy: -129.616
Base-Backbone interact. energy: -0.686
local terms energy: -133.528641
where:
bonds (distance) C4'-P energy: -25.688
bonds (distance) P-C4' energy: -29.551
flat angles C4'-P-C4' energy: -28.334
flat angles P-C4'-P energy: -13.709
tors. eta vs tors. theta energy: -36.247
Dist. restrs. and SS energy: 6.034 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 452
Temperature: 0.900000
Total energy: -560.209043 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.209043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.555652 (E_RNA)
where:
Base-Base interactions energy: -395.250
where: short stacking energy: -155.552
Base-Backbone interact. energy: -0.002
local terms energy: -165.303258
where:
bonds (distance) C4'-P energy: -31.314
bonds (distance) P-C4' energy: -27.277
flat angles C4'-P-C4' energy: -32.021
flat angles P-C4'-P energy: -26.592
tors. eta vs tors. theta energy: -48.100
Dist. restrs. and SS energy: 0.347 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 452
Temperature: 0.950000
Total energy: -561.441568 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.441568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.780925 (E_RNA)
where:
Base-Base interactions energy: -397.858
where: short stacking energy: -159.986
Base-Backbone interact. energy: -0.000
local terms energy: -163.922688
where:
bonds (distance) C4'-P energy: -23.708
bonds (distance) P-C4' energy: -33.477
flat angles C4'-P-C4' energy: -35.012
flat angles P-C4'-P energy: -23.155
tors. eta vs tors. theta energy: -48.571
Dist. restrs. and SS energy: 0.339 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 452
Temperature: 1.000000
Total energy: -545.622793 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.622793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.998766 (E_RNA)
where:
Base-Base interactions energy: -388.660
where: short stacking energy: -155.417
Base-Backbone interact. energy: -0.007
local terms energy: -158.795315
where:
bonds (distance) C4'-P energy: -24.992
bonds (distance) P-C4' energy: -30.329
flat angles C4'-P-C4' energy: -30.971
flat angles P-C4'-P energy: -23.461
tors. eta vs tors. theta energy: -49.042
Dist. restrs. and SS energy: 0.376 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.464 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 452
Temperature: 1.050000
Total energy: -527.238045 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.238045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.457901 (E_RNA)
where:
Base-Base interactions energy: -382.564
where: short stacking energy: -146.073
Base-Backbone interact. energy: -0.002
local terms energy: -144.891259
where:
bonds (distance) C4'-P energy: -24.518
bonds (distance) P-C4' energy: -20.934
flat angles C4'-P-C4' energy: -29.600
flat angles P-C4'-P energy: -23.273
tors. eta vs tors. theta energy: -46.565
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: 9
=====================================
Write number: 452
Temperature: 1.100000
Total energy: -531.155206 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.155206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.325490 (E_RNA)
where:
Base-Base interactions energy: -368.717
where: short stacking energy: -134.228
Base-Backbone interact. energy: -0.127
local terms energy: -162.481473
where:
bonds (distance) C4'-P energy: -29.856
bonds (distance) P-C4' energy: -32.004
flat angles C4'-P-C4' energy: -30.060
flat angles P-C4'-P energy: -25.840
tors. eta vs tors. theta energy: -44.721
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: 7
=====================================
Write number: 452
Temperature: 1.150000
Total energy: -514.652063 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.652063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.805559 (E_RNA)
where:
Base-Base interactions energy: -366.524
where: short stacking energy: -140.253
Base-Backbone interact. energy: -0.009
local terms energy: -148.272349
where:
bonds (distance) C4'-P energy: -17.914
bonds (distance) P-C4' energy: -29.620
flat angles C4'-P-C4' energy: -30.855
flat angles P-C4'-P energy: -23.158
tors. eta vs tors. theta energy: -46.726
Dist. restrs. and SS energy: 0.153 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 452
Temperature: 1.200000
Total energy: -510.755987 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.755987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.949807 (E_RNA)
where:
Base-Base interactions energy: -370.741
where: short stacking energy: -149.816
Base-Backbone interact. energy: -0.140
local terms energy: -140.068976
where:
bonds (distance) C4'-P energy: -25.187
bonds (distance) P-C4' energy: -22.802
flat angles C4'-P-C4' energy: -28.106
flat angles P-C4'-P energy: -20.650
tors. eta vs tors. theta energy: -43.324
Dist. restrs. and SS energy: 0.194 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 452
Temperature: 1.250000
Total energy: -506.774926 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.774926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.141006 (E_RNA)
where:
Base-Base interactions energy: -368.671
where: short stacking energy: -145.639
Base-Backbone interact. energy: -0.585
local terms energy: -137.884610
where:
bonds (distance) C4'-P energy: -20.979
bonds (distance) P-C4' energy: -28.523
flat angles C4'-P-C4' energy: -29.560
flat angles P-C4'-P energy: -13.861
tors. eta vs tors. theta energy: -44.961
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: 3
=====================================
Write number: 452
Temperature: 1.300000
Total energy: -430.236397 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -430.236397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -432.997825 (E_RNA)
where:
Base-Base interactions energy: -316.796
where: short stacking energy: -120.865
Base-Backbone interact. energy: -0.010
local terms energy: -116.489592
where:
bonds (distance) C4'-P energy: -14.793
bonds (distance) P-C4' energy: -28.887
flat angles C4'-P-C4' energy: -22.563
flat angles P-C4'-P energy: -16.300
tors. eta vs tors. theta energy: -33.947
Dist. restrs. and SS energy: 2.761 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.298 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 452
Temperature: 1.350000
Total energy: -483.620795 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -483.620795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -484.069180 (E_RNA)
where:
Base-Base interactions energy: -351.507
where: short stacking energy: -128.967
Base-Backbone interact. energy: -0.554
local terms energy: -132.008625
where:
bonds (distance) C4'-P energy: -15.092
bonds (distance) P-C4' energy: -23.297
flat angles C4'-P-C4' energy: -29.124
flat angles P-C4'-P energy: -21.719
tors. eta vs tors. theta energy: -42.777
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: 5
=====================================
Write number: 453
Temperature: 0.900000
Total energy: -557.598629 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.598629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.631709 (E_RNA)
where:
Base-Base interactions energy: -398.299
where: short stacking energy: -161.291
Base-Backbone interact. energy: -0.001
local terms energy: -159.331621
where:
bonds (distance) C4'-P energy: -27.969
bonds (distance) P-C4' energy: -23.422
flat angles C4'-P-C4' energy: -33.232
flat angles P-C4'-P energy: -27.276
tors. eta vs tors. theta energy: -47.432
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: 2, replica: 8
=====================================
Write number: 453
Temperature: 0.950000
Total energy: -548.198259 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.198259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.461058 (E_RNA)
where:
Base-Base interactions energy: -379.050
where: short stacking energy: -150.876
Base-Backbone interact. energy: -0.297
local terms energy: -170.846186
where:
bonds (distance) C4'-P energy: -29.794
bonds (distance) P-C4' energy: -31.499
flat angles C4'-P-C4' energy: -32.494
flat angles P-C4'-P energy: -30.169
tors. eta vs tors. theta energy: -46.889
Dist. restrs. and SS energy: 0.263 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.731 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 453
Temperature: 1.000000
Total energy: -543.570096 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.570096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.913938 (E_RNA)
where:
Base-Base interactions energy: -384.691
where: short stacking energy: -148.468
Base-Backbone interact. energy: -0.599
local terms energy: -160.537763
where:
bonds (distance) C4'-P energy: -18.652
bonds (distance) P-C4' energy: -34.607
flat angles C4'-P-C4' energy: -31.955
flat angles P-C4'-P energy: -25.361
tors. eta vs tors. theta energy: -49.963
Dist. restrs. and SS energy: 0.344 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.914 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 453
Temperature: 1.050000
Total energy: -532.117216 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.117216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.655955 (E_RNA)
where:
Base-Base interactions energy: -377.289
where: short stacking energy: -150.963
Base-Backbone interact. energy: -0.245
local terms energy: -155.122242
where:
bonds (distance) C4'-P energy: -22.127
bonds (distance) P-C4' energy: -26.604
flat angles C4'-P-C4' energy: -34.113
flat angles P-C4'-P energy: -25.227
tors. eta vs tors. theta energy: -47.050
Dist. restrs. and SS energy: 0.539 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 453
Temperature: 1.100000
Total energy: -526.447242 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.447242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.670705 (E_RNA)
where:
Base-Base interactions energy: -377.046
where: short stacking energy: -137.220
Base-Backbone interact. energy: -0.109
local terms energy: -149.515796
where:
bonds (distance) C4'-P energy: -27.970
bonds (distance) P-C4' energy: -25.820
flat angles C4'-P-C4' energy: -28.535
flat angles P-C4'-P energy: -24.982
tors. eta vs tors. theta energy: -42.210
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: 7
=====================================
Write number: 453
Temperature: 1.150000
Total energy: -512.331008 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.331008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.440378 (E_RNA)
where:
Base-Base interactions energy: -381.975
where: short stacking energy: -147.829
Base-Backbone interact. energy: -0.005
local terms energy: -130.459868
where:
bonds (distance) C4'-P energy: -19.542
bonds (distance) P-C4' energy: -20.507
flat angles C4'-P-C4' energy: -27.185
flat angles P-C4'-P energy: -19.564
tors. eta vs tors. theta energy: -43.662
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: 7, replica: 4
=====================================
Write number: 453
Temperature: 1.200000
Total energy: -514.551783 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.551783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.872991 (E_RNA)
where:
Base-Base interactions energy: -376.931
where: short stacking energy: -146.825
Base-Backbone interact. energy: -0.001
local terms energy: -137.940739
where:
bonds (distance) C4'-P energy: -26.365
bonds (distance) P-C4' energy: -12.766
flat angles C4'-P-C4' energy: -29.394
flat angles P-C4'-P energy: -23.824
tors. eta vs tors. theta energy: -45.591
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: 453
Temperature: 1.250000
Total energy: -511.049184 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.049184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.268752 (E_RNA)
where:
Base-Base interactions energy: -362.312
where: short stacking energy: -138.381
Base-Backbone interact. energy: -0.044
local terms energy: -148.912114
where:
bonds (distance) C4'-P energy: -25.324
bonds (distance) P-C4' energy: -29.178
flat angles C4'-P-C4' energy: -31.001
flat angles P-C4'-P energy: -18.562
tors. eta vs tors. theta energy: -44.847
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: 3
=====================================
Write number: 453
Temperature: 1.300000
Total energy: -415.840553 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -415.840553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -420.224072 (E_RNA)
where:
Base-Base interactions energy: -314.364
where: short stacking energy: -114.092
Base-Backbone interact. energy: 0.315
local terms energy: -113.196312
where:
bonds (distance) C4'-P energy: -22.324
bonds (distance) P-C4' energy: -19.975
flat angles C4'-P-C4' energy: -26.522
flat angles P-C4'-P energy: -15.871
tors. eta vs tors. theta energy: -28.504
Dist. restrs. and SS energy: 4.384 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 7.021 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 453
Temperature: 1.350000
Total energy: -495.873040 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -495.873040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -496.528718 (E_RNA)
where:
Base-Base interactions energy: -359.594
where: short stacking energy: -134.447
Base-Backbone interact. energy: -0.171
local terms energy: -136.763386
where:
bonds (distance) C4'-P energy: -24.069
bonds (distance) P-C4' energy: -28.346
flat angles C4'-P-C4' energy: -28.763
flat angles P-C4'-P energy: -13.973
tors. eta vs tors. theta energy: -41.611
Dist. restrs. and SS energy: 0.656 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 454
Temperature: 0.900000
Total energy: -559.916958 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.916958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.104222 (E_RNA)
where:
Base-Base interactions energy: -391.905
where: short stacking energy: -156.602
Base-Backbone interact. energy: -0.032
local terms energy: -168.166776
where:
bonds (distance) C4'-P energy: -28.670
bonds (distance) P-C4' energy: -29.409
flat angles C4'-P-C4' energy: -34.333
flat angles P-C4'-P energy: -26.669
tors. eta vs tors. theta energy: -49.086
Dist. restrs. and SS energy: 0.187 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 454
Temperature: 0.950000
Total energy: -551.811909 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.811909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.952480 (E_RNA)
where:
Base-Base interactions energy: -382.485
where: short stacking energy: -144.824
Base-Backbone interact. energy: -0.005
local terms energy: -169.462572
where:
bonds (distance) C4'-P energy: -30.566
bonds (distance) P-C4' energy: -31.283
flat angles C4'-P-C4' energy: -33.871
flat angles P-C4'-P energy: -25.974
tors. eta vs tors. theta energy: -47.770
Dist. restrs. and SS energy: 0.141 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 454
Temperature: 1.000000
Total energy: -552.449546 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.449546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.608888 (E_RNA)
where:
Base-Base interactions energy: -394.895
where: short stacking energy: -156.336
Base-Backbone interact. energy: -0.002
local terms energy: -157.712517
where:
bonds (distance) C4'-P energy: -23.445
bonds (distance) P-C4' energy: -27.109
flat angles C4'-P-C4' energy: -33.248
flat angles P-C4'-P energy: -25.132
tors. eta vs tors. theta energy: -48.779
Dist. restrs. and SS energy: 0.159 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 454
Temperature: 1.050000
Total energy: -555.948903 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.948903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.139758 (E_RNA)
where:
Base-Base interactions energy: -396.295
where: short stacking energy: -160.912
Base-Backbone interact. energy: -0.104
local terms energy: -160.144621
where:
bonds (distance) C4'-P energy: -23.396
bonds (distance) P-C4' energy: -29.654
flat angles C4'-P-C4' energy: -30.931
flat angles P-C4'-P energy: -24.094
tors. eta vs tors. theta energy: -52.068
Dist. restrs. and SS energy: 0.191 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.403 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 454
Temperature: 1.100000
Total energy: -525.731524 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.731524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.886318 (E_RNA)
where:
Base-Base interactions energy: -383.091
where: short stacking energy: -151.982
Base-Backbone interact. energy: -0.019
local terms energy: -142.776298
where:
bonds (distance) C4'-P energy: -17.826
bonds (distance) P-C4' energy: -27.535
flat angles C4'-P-C4' energy: -30.493
flat angles P-C4'-P energy: -18.245
tors. eta vs tors. theta energy: -48.677
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: 7
=====================================
Write number: 454
Temperature: 1.150000
Total energy: -501.708394 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.708394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.287077 (E_RNA)
where:
Base-Base interactions energy: -361.948
where: short stacking energy: -139.954
Base-Backbone interact. energy: -0.288
local terms energy: -140.051586
where:
bonds (distance) C4'-P energy: -21.165
bonds (distance) P-C4' energy: -28.614
flat angles C4'-P-C4' energy: -24.019
flat angles P-C4'-P energy: -25.046
tors. eta vs tors. theta energy: -41.207
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: 7, replica: 2
=====================================
Write number: 454
Temperature: 1.200000
Total energy: -525.345902 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.345902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.483161 (E_RNA)
where:
Base-Base interactions energy: -379.897
where: short stacking energy: -148.722
Base-Backbone interact. energy: -0.068
local terms energy: -145.518443
where:
bonds (distance) C4'-P energy: -19.106
bonds (distance) P-C4' energy: -23.486
flat angles C4'-P-C4' energy: -29.483
flat angles P-C4'-P energy: -25.165
tors. eta vs tors. theta energy: -48.278
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: 4
=====================================
Write number: 454
Temperature: 1.250000
Total energy: -509.589811 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.589811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.172190 (E_RNA)
where:
Base-Base interactions energy: -369.354
where: short stacking energy: -143.596
Base-Backbone interact. energy: -0.004
local terms energy: -140.814209
where:
bonds (distance) C4'-P energy: -19.182
bonds (distance) P-C4' energy: -22.474
flat angles C4'-P-C4' energy: -30.595
flat angles P-C4'-P energy: -22.464
tors. eta vs tors. theta energy: -46.099
Dist. restrs. and SS energy: 0.582 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 454
Temperature: 1.300000
Total energy: -502.182995 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.182995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.452381 (E_RNA)
where:
Base-Base interactions energy: -348.485
where: short stacking energy: -136.149
Base-Backbone interact. energy: -0.141
local terms energy: -153.826542
where:
bonds (distance) C4'-P energy: -29.432
bonds (distance) P-C4' energy: -27.485
flat angles C4'-P-C4' energy: -30.811
flat angles P-C4'-P energy: -22.110
tors. eta vs tors. theta energy: -43.988
Dist. restrs. and SS energy: 0.269 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 454
Temperature: 1.350000
Total energy: -392.903293 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -392.903293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -397.500762 (E_RNA)
where:
Base-Base interactions energy: -291.055
where: short stacking energy: -115.431
Base-Backbone interact. energy: -0.437
local terms energy: -106.703665
where:
bonds (distance) C4'-P energy: -18.490
bonds (distance) P-C4' energy: -17.591
flat angles C4'-P-C4' energy: -25.794
flat angles P-C4'-P energy: -17.448
tors. eta vs tors. theta energy: -27.381
Dist. restrs. and SS energy: 4.597 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.695 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 455
Temperature: 0.900000
Total energy: -557.565976 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -557.565976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.913776 (E_RNA)
where:
Base-Base interactions energy: -395.578
where: short stacking energy: -157.162
Base-Backbone interact. energy: -0.041
local terms energy: -162.294269
where:
bonds (distance) C4'-P energy: -27.994
bonds (distance) P-C4' energy: -30.995
flat angles C4'-P-C4' energy: -30.055
flat angles P-C4'-P energy: -25.443
tors. eta vs tors. theta energy: -47.806
Dist. restrs. and SS energy: 0.348 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 455
Temperature: 0.950000
Total energy: -550.384672 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.384672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.491759 (E_RNA)
where:
Base-Base interactions energy: -393.069
where: short stacking energy: -153.580
Base-Backbone interact. energy: -0.099
local terms energy: -157.324008
where:
bonds (distance) C4'-P energy: -25.746
bonds (distance) P-C4' energy: -27.409
flat angles C4'-P-C4' energy: -33.482
flat angles P-C4'-P energy: -22.829
tors. eta vs tors. theta energy: -47.857
Dist. restrs. and SS energy: 0.107 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 455
Temperature: 1.000000
Total energy: -545.433031 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.433031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.516877 (E_RNA)
where:
Base-Base interactions energy: -388.644
where: short stacking energy: -153.684
Base-Backbone interact. energy: -0.019
local terms energy: -156.853736
where:
bonds (distance) C4'-P energy: -23.941
bonds (distance) P-C4' energy: -29.349
flat angles C4'-P-C4' energy: -33.121
flat angles P-C4'-P energy: -22.279
tors. eta vs tors. theta energy: -48.165
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: 9
=====================================
Write number: 455
Temperature: 1.050000
Total energy: -531.832932 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.832932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.055636 (E_RNA)
where:
Base-Base interactions energy: -385.975
where: short stacking energy: -154.668
Base-Backbone interact. energy: -0.022
local terms energy: -146.371228
where:
bonds (distance) C4'-P energy: -28.798
bonds (distance) P-C4' energy: -22.299
flat angles C4'-P-C4' energy: -27.671
flat angles P-C4'-P energy: -20.344
tors. eta vs tors. theta energy: -47.260
Dist. restrs. and SS energy: 0.223 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.313 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 455
Temperature: 1.100000
Total energy: -528.967907 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.967907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.686013 (E_RNA)
where:
Base-Base interactions energy: -377.660
where: short stacking energy: -146.804
Base-Backbone interact. energy: -0.058
local terms energy: -151.968020
where:
bonds (distance) C4'-P energy: -22.424
bonds (distance) P-C4' energy: -24.845
flat angles C4'-P-C4' energy: -33.883
flat angles P-C4'-P energy: -25.892
tors. eta vs tors. theta energy: -44.923
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: 2
=====================================
Write number: 455
Temperature: 1.150000
Total energy: -521.913455 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.913455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.031132 (E_RNA)
where:
Base-Base interactions energy: -374.665
where: short stacking energy: -142.868
Base-Backbone interact. energy: -0.827
local terms energy: -146.665700
where:
bonds (distance) C4'-P energy: -25.580
bonds (distance) P-C4' energy: -18.326
flat angles C4'-P-C4' energy: -32.206
flat angles P-C4'-P energy: -24.020
tors. eta vs tors. theta energy: -46.533
Dist. restrs. and SS energy: 0.118 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.127 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 455
Temperature: 1.200000
Total energy: -509.117074 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.117074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.786395 (E_RNA)
where:
Base-Base interactions energy: -378.432
where: short stacking energy: -144.995
Base-Backbone interact. energy: -0.001
local terms energy: -132.734147
where:
bonds (distance) C4'-P energy: -21.808
bonds (distance) P-C4' energy: -21.977
flat angles C4'-P-C4' energy: -26.624
flat angles P-C4'-P energy: -19.549
tors. eta vs tors. theta energy: -42.776
Dist. restrs. and SS energy: 0.669 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.381 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 455
Temperature: 1.250000
Total energy: -516.574739 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.574739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.285872 (E_RNA)
where:
Base-Base interactions energy: -377.258
where: short stacking energy: -150.196
Base-Backbone interact. energy: 0.596
local terms energy: -140.624224
where:
bonds (distance) C4'-P energy: -24.348
bonds (distance) P-C4' energy: -21.985
flat angles C4'-P-C4' energy: -29.984
flat angles P-C4'-P energy: -19.359
tors. eta vs tors. theta energy: -44.948
Dist. restrs. and SS energy: 0.711 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 455
Temperature: 1.300000
Total energy: -489.053465 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -489.053465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -489.820944 (E_RNA)
where:
Base-Base interactions energy: -352.290
where: short stacking energy: -137.733
Base-Backbone interact. energy: -0.070
local terms energy: -137.460569
where:
bonds (distance) C4'-P energy: -21.117
bonds (distance) P-C4' energy: -31.925
flat angles C4'-P-C4' energy: -26.075
flat angles P-C4'-P energy: -19.779
tors. eta vs tors. theta energy: -38.564
Dist. restrs. and SS energy: 0.767 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 455
Temperature: 1.350000
Total energy: -407.692341 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -407.692341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -413.922875 (E_RNA)
where:
Base-Base interactions energy: -289.309
where: short stacking energy: -110.317
Base-Backbone interact. energy: -0.226
local terms energy: -124.388039
where:
bonds (distance) C4'-P energy: -29.008
bonds (distance) P-C4' energy: -25.416
flat angles C4'-P-C4' energy: -28.363
flat angles P-C4'-P energy: -15.861
tors. eta vs tors. theta energy: -25.740
Dist. restrs. and SS energy: 6.231 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 456
Temperature: 0.900000
Total energy: -565.136074 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -565.136074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.353016 (E_RNA)
where:
Base-Base interactions energy: -403.641
where: short stacking energy: -165.165
Base-Backbone interact. energy: -0.002
local terms energy: -161.709437
where:
bonds (distance) C4'-P energy: -31.866
bonds (distance) P-C4' energy: -21.420
flat angles C4'-P-C4' energy: -34.082
flat angles P-C4'-P energy: -27.238
tors. eta vs tors. theta energy: -47.103
Dist. restrs. and SS energy: 0.217 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 456
Temperature: 0.950000
Total energy: -559.160674 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.160674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.258574 (E_RNA)
where:
Base-Base interactions energy: -399.815
where: short stacking energy: -160.657
Base-Backbone interact. energy: -0.281
local terms energy: -159.162437
where:
bonds (distance) C4'-P energy: -26.608
bonds (distance) P-C4' energy: -28.875
flat angles C4'-P-C4' energy: -31.735
flat angles P-C4'-P energy: -21.994
tors. eta vs tors. theta energy: -49.950
Dist. restrs. and SS energy: 0.098 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 456
Temperature: 1.000000
Total energy: -539.876398 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.876398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.996739 (E_RNA)
where:
Base-Base interactions energy: -381.509
where: short stacking energy: -147.247
Base-Backbone interact. energy: -0.301
local terms energy: -159.126167
where:
bonds (distance) C4'-P energy: -28.732
bonds (distance) P-C4' energy: -30.582
flat angles C4'-P-C4' energy: -33.355
flat angles P-C4'-P energy: -18.668
tors. eta vs tors. theta energy: -47.790
Dist. restrs. and SS energy: 0.120 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.939 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 456
Temperature: 1.050000
Total energy: -525.536664 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.536664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.054521 (E_RNA)
where:
Base-Base interactions energy: -365.531
where: short stacking energy: -140.129
Base-Backbone interact. energy: -0.001
local terms energy: -160.522241
where:
bonds (distance) C4'-P energy: -29.352
bonds (distance) P-C4' energy: -31.357
flat angles C4'-P-C4' energy: -34.173
flat angles P-C4'-P energy: -22.146
tors. eta vs tors. theta energy: -43.495
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: 2
=====================================
Write number: 456
Temperature: 1.100000
Total energy: -531.238589 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.238589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.760348 (E_RNA)
where:
Base-Base interactions energy: -385.281
where: short stacking energy: -154.062
Base-Backbone interact. energy: -0.004
local terms energy: -147.852204
where:
bonds (distance) C4'-P energy: -24.115
bonds (distance) P-C4' energy: -23.005
flat angles C4'-P-C4' energy: -30.886
flat angles P-C4'-P energy: -24.309
tors. eta vs tors. theta energy: -45.537
Dist. restrs. and SS energy: 0.522 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.377 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 456
Temperature: 1.150000
Total energy: -511.132692 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.132692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.406198 (E_RNA)
where:
Base-Base interactions energy: -373.725
where: short stacking energy: -139.930
Base-Backbone interact. energy: -0.129
local terms energy: -137.552765
where:
bonds (distance) C4'-P energy: -24.208
bonds (distance) P-C4' energy: -28.281
flat angles C4'-P-C4' energy: -24.889
flat angles P-C4'-P energy: -21.307
tors. eta vs tors. theta energy: -38.868
Dist. restrs. and SS energy: 0.274 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 456
Temperature: 1.200000
Total energy: -520.082684 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.082684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.295678 (E_RNA)
where:
Base-Base interactions energy: -373.143
where: short stacking energy: -142.918
Base-Backbone interact. energy: -0.243
local terms energy: -146.908775
where:
bonds (distance) C4'-P energy: -22.889
bonds (distance) P-C4' energy: -22.256
flat angles C4'-P-C4' energy: -31.852
flat angles P-C4'-P energy: -24.894
tors. eta vs tors. theta energy: -45.017
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: 6
=====================================
Write number: 456
Temperature: 1.250000
Total energy: -504.196846 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.196846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.933109 (E_RNA)
where:
Base-Base interactions energy: -355.993
where: short stacking energy: -141.456
Base-Backbone interact. energy: -0.002
local terms energy: -149.497615
where:
bonds (distance) C4'-P energy: -26.997
bonds (distance) P-C4' energy: -32.798
flat angles C4'-P-C4' energy: -28.811
flat angles P-C4'-P energy: -16.596
tors. eta vs tors. theta energy: -44.295
Dist. restrs. and SS energy: 0.736 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.559 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 456
Temperature: 1.300000
Total energy: -507.220584 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.220584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.468268 (E_RNA)
where:
Base-Base interactions energy: -376.148
where: short stacking energy: -145.399
Base-Backbone interact. energy: -0.094
local terms energy: -131.226810
where:
bonds (distance) C4'-P energy: -20.269
bonds (distance) P-C4' energy: -17.319
flat angles C4'-P-C4' energy: -28.615
flat angles P-C4'-P energy: -22.944
tors. eta vs tors. theta energy: -42.079
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: 3
=====================================
Write number: 456
Temperature: 1.350000
Total energy: -363.041760 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -363.041760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -366.943985 (E_RNA)
where:
Base-Base interactions energy: -266.011
where: short stacking energy: -100.693
Base-Backbone interact. energy: 2.318
local terms energy: -103.305243
where:
bonds (distance) C4'-P energy: -19.626
bonds (distance) P-C4' energy: -26.363
flat angles C4'-P-C4' energy: -16.017
flat angles P-C4'-P energy: -18.494
tors. eta vs tors. theta energy: -22.806
Dist. restrs. and SS energy: 3.902 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.055 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 457
Temperature: 0.900000
Total energy: -561.739925 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.739925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.925696 (E_RNA)
where:
Base-Base interactions energy: -400.749
where: short stacking energy: -161.551
Base-Backbone interact. energy: -0.001
local terms energy: -161.175835
where:
bonds (distance) C4'-P energy: -29.282
bonds (distance) P-C4' energy: -31.546
flat angles C4'-P-C4' energy: -32.244
flat angles P-C4'-P energy: -19.800
tors. eta vs tors. theta energy: -48.304
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: 5
=====================================
Write number: 457
Temperature: 0.950000
Total energy: -560.724111 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.724111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.857968 (E_RNA)
where:
Base-Base interactions energy: -399.782
where: short stacking energy: -159.301
Base-Backbone interact. energy: 0.043
local terms energy: -161.118857
where:
bonds (distance) C4'-P energy: -24.652
bonds (distance) P-C4' energy: -29.738
flat angles C4'-P-C4' energy: -33.280
flat angles P-C4'-P energy: -26.020
tors. eta vs tors. theta energy: -47.428
Dist. restrs. and SS energy: 0.134 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 457
Temperature: 1.000000
Total energy: -538.064680 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.064680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.284147 (E_RNA)
where:
Base-Base interactions energy: -384.758
where: short stacking energy: -146.863
Base-Backbone interact. energy: 0.497
local terms energy: -154.022391
where:
bonds (distance) C4'-P energy: -28.465
bonds (distance) P-C4' energy: -20.841
flat angles C4'-P-C4' energy: -32.150
flat angles P-C4'-P energy: -24.731
tors. eta vs tors. theta energy: -47.835
Dist. restrs. and SS energy: 0.219 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 457
Temperature: 1.050000
Total energy: -543.548781 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.548781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.835875 (E_RNA)
where:
Base-Base interactions energy: -390.578
where: short stacking energy: -152.736
Base-Backbone interact. energy: -0.012
local terms energy: -153.308799
where:
bonds (distance) C4'-P energy: -20.006
bonds (distance) P-C4' energy: -29.195
flat angles C4'-P-C4' energy: -33.438
flat angles P-C4'-P energy: -22.185
tors. eta vs tors. theta energy: -48.486
Dist. restrs. and SS energy: 0.287 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.063 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 457
Temperature: 1.100000
Total energy: -520.190428 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.190428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.352254 (E_RNA)
where:
Base-Base interactions energy: -378.180
where: short stacking energy: -151.328
Base-Backbone interact. energy: -0.006
local terms energy: -142.166367
where:
bonds (distance) C4'-P energy: -21.023
bonds (distance) P-C4' energy: -29.621
flat angles C4'-P-C4' energy: -24.469
flat angles P-C4'-P energy: -17.957
tors. eta vs tors. theta energy: -49.097
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: 457
Temperature: 1.150000
Total energy: -504.828295 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.828295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.296150 (E_RNA)
where:
Base-Base interactions energy: -371.943
where: short stacking energy: -140.485
Base-Backbone interact. energy: -0.005
local terms energy: -133.347464
where:
bonds (distance) C4'-P energy: -16.408
bonds (distance) P-C4' energy: -22.570
flat angles C4'-P-C4' energy: -30.032
flat angles P-C4'-P energy: -22.937
tors. eta vs tors. theta energy: -41.400
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: 457
Temperature: 1.200000
Total energy: -504.994155 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.994155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.528825 (E_RNA)
where:
Base-Base interactions energy: -381.027
where: short stacking energy: -146.630
Base-Backbone interact. energy: -0.002
local terms energy: -124.499945
where:
bonds (distance) C4'-P energy: -19.734
bonds (distance) P-C4' energy: -18.520
flat angles C4'-P-C4' energy: -23.387
flat angles P-C4'-P energy: -17.883
tors. eta vs tors. theta energy: -44.975
Dist. restrs. and SS energy: 0.535 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 457
Temperature: 1.250000
Total energy: -493.002241 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -493.002241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -493.440638 (E_RNA)
where:
Base-Base interactions energy: -355.826
where: short stacking energy: -134.981
Base-Backbone interact. energy: -0.284
local terms energy: -137.330283
where:
bonds (distance) C4'-P energy: -18.012
bonds (distance) P-C4' energy: -26.488
flat angles C4'-P-C4' energy: -29.567
flat angles P-C4'-P energy: -19.350
tors. eta vs tors. theta energy: -43.914
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: 6
=====================================
Write number: 457
Temperature: 1.300000
Total energy: -477.478407 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -477.478407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -477.924707 (E_RNA)
where:
Base-Base interactions energy: -353.219
where: short stacking energy: -136.436
Base-Backbone interact. energy: -0.002
local terms energy: -124.703807
where:
bonds (distance) C4'-P energy: -15.850
bonds (distance) P-C4' energy: -26.062
flat angles C4'-P-C4' energy: -22.451
flat angles P-C4'-P energy: -20.449
tors. eta vs tors. theta energy: -39.892
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: 3
=====================================
Write number: 457
Temperature: 1.350000
Total energy: -403.253434 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -403.253434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -409.712587 (E_RNA)
where:
Base-Base interactions energy: -287.223
where: short stacking energy: -106.531
Base-Backbone interact. energy: 3.620
local terms energy: -126.257139
where:
bonds (distance) C4'-P energy: -28.527
bonds (distance) P-C4' energy: -26.495
flat angles C4'-P-C4' energy: -23.033
flat angles P-C4'-P energy: -18.776
tors. eta vs tors. theta energy: -29.427
Dist. restrs. and SS energy: 6.459 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.148 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 458
Temperature: 0.900000
Total energy: -558.967215 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.967215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.075949 (E_RNA)
where:
Base-Base interactions energy: -403.487
where: short stacking energy: -158.167
Base-Backbone interact. energy: -0.043
local terms energy: -155.545061
where:
bonds (distance) C4'-P energy: -19.328
bonds (distance) P-C4' energy: -28.250
flat angles C4'-P-C4' energy: -34.375
flat angles P-C4'-P energy: -25.532
tors. eta vs tors. theta energy: -48.061
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: 458
Temperature: 0.950000
Total energy: -553.996232 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.996232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.126236 (E_RNA)
where:
Base-Base interactions energy: -395.269
where: short stacking energy: -162.051
Base-Backbone interact. energy: -0.001
local terms energy: -160.695624
where:
bonds (distance) C4'-P energy: -22.730
bonds (distance) P-C4' energy: -31.424
flat angles C4'-P-C4' energy: -31.792
flat angles P-C4'-P energy: -25.832
tors. eta vs tors. theta energy: -48.916
Dist. restrs. and SS energy: 0.130 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.839 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 458
Temperature: 1.000000
Total energy: -544.196259 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.196259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.549302 (E_RNA)
where:
Base-Base interactions energy: -386.603
where: short stacking energy: -153.203
Base-Backbone interact. energy: -0.006
local terms energy: -157.939581
where:
bonds (distance) C4'-P energy: -25.395
bonds (distance) P-C4' energy: -28.177
flat angles C4'-P-C4' energy: -33.378
flat angles P-C4'-P energy: -23.076
tors. eta vs tors. theta energy: -47.913
Dist. restrs. and SS energy: 0.353 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 458
Temperature: 1.050000
Total energy: -543.207094 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.207094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.292262 (E_RNA)
where:
Base-Base interactions energy: -390.887
where: short stacking energy: -154.342
Base-Backbone interact. energy: -0.012
local terms energy: -152.392985
where:
bonds (distance) C4'-P energy: -28.549
bonds (distance) P-C4' energy: -29.576
flat angles C4'-P-C4' energy: -32.243
flat angles P-C4'-P energy: -15.495
tors. eta vs tors. theta energy: -46.530
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: 458
Temperature: 1.100000
Total energy: -533.125618 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.125618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.411256 (E_RNA)
where:
Base-Base interactions energy: -386.450
where: short stacking energy: -154.130
Base-Backbone interact. energy: -0.158
local terms energy: -146.803650
where:
bonds (distance) C4'-P energy: -22.399
bonds (distance) P-C4' energy: -26.615
flat angles C4'-P-C4' energy: -32.904
flat angles P-C4'-P energy: -17.862
tors. eta vs tors. theta energy: -47.022
Dist. restrs. and SS energy: 0.286 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 458
Temperature: 1.150000
Total energy: -525.835251 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.835251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.466562 (E_RNA)
where:
Base-Base interactions energy: -384.415
where: short stacking energy: -148.844
Base-Backbone interact. energy: -0.647
local terms energy: -141.405156
where:
bonds (distance) C4'-P energy: -23.741
bonds (distance) P-C4' energy: -28.870
flat angles C4'-P-C4' energy: -24.862
flat angles P-C4'-P energy: -17.538
tors. eta vs tors. theta energy: -46.395
Dist. restrs. and SS energy: 0.631 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 458
Temperature: 1.200000
Total energy: -499.694217 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.694217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.149901 (E_RNA)
where:
Base-Base interactions energy: -368.177
where: short stacking energy: -136.991
Base-Backbone interact. energy: -0.166
local terms energy: -132.141142
where:
bonds (distance) C4'-P energy: -13.952
bonds (distance) P-C4' energy: -21.513
flat angles C4'-P-C4' energy: -29.917
flat angles P-C4'-P energy: -23.936
tors. eta vs tors. theta energy: -42.823
Dist. restrs. and SS energy: 0.456 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.334 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 458
Temperature: 1.250000
Total energy: -503.562680 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.562680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.297807 (E_RNA)
where:
Base-Base interactions energy: -360.603
where: short stacking energy: -138.514
Base-Backbone interact. energy: -0.295
local terms energy: -143.400360
where:
bonds (distance) C4'-P energy: -21.971
bonds (distance) P-C4' energy: -24.031
flat angles C4'-P-C4' energy: -31.287
flat angles P-C4'-P energy: -21.579
tors. eta vs tors. theta energy: -44.532
Dist. restrs. and SS energy: 0.735 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 458
Temperature: 1.300000
Total energy: -490.790317 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -490.790317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -491.230818 (E_RNA)
where:
Base-Base interactions energy: -356.477
where: short stacking energy: -133.596
Base-Backbone interact. energy: -0.008
local terms energy: -134.745319
where:
bonds (distance) C4'-P energy: -14.764
bonds (distance) P-C4' energy: -29.340
flat angles C4'-P-C4' energy: -25.342
flat angles P-C4'-P energy: -23.251
tors. eta vs tors. theta energy: -42.047
Dist. restrs. and SS energy: 0.441 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 458
Temperature: 1.350000
Total energy: -427.562001 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -427.562001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -428.723230 (E_RNA)
where:
Base-Base interactions energy: -313.501
where: short stacking energy: -110.266
Base-Backbone interact. energy: -0.728
local terms energy: -114.494275
where:
bonds (distance) C4'-P energy: -24.410
bonds (distance) P-C4' energy: -24.259
flat angles C4'-P-C4' energy: -22.260
flat angles P-C4'-P energy: -16.344
tors. eta vs tors. theta energy: -27.220
Dist. restrs. and SS energy: 1.161 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 459
Temperature: 0.900000
Total energy: -563.866887 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -563.866887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.908437 (E_RNA)
where:
Base-Base interactions energy: -395.633
where: short stacking energy: -156.870
Base-Backbone interact. energy: -0.001
local terms energy: -168.420881
where:
bonds (distance) C4'-P energy: -29.732
bonds (distance) P-C4' energy: -32.811
flat angles C4'-P-C4' energy: -31.464
flat angles P-C4'-P energy: -25.579
tors. eta vs tors. theta energy: -48.836
Dist. restrs. and SS energy: 0.042 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.146 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 459
Temperature: 0.950000
Total energy: -554.358723 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.358723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.583388 (E_RNA)
where:
Base-Base interactions energy: -394.179
where: short stacking energy: -155.823
Base-Backbone interact. energy: -0.001
local terms energy: -160.658430
where:
bonds (distance) C4'-P energy: -26.271
bonds (distance) P-C4' energy: -28.647
flat angles C4'-P-C4' energy: -31.821
flat angles P-C4'-P energy: -27.444
tors. eta vs tors. theta energy: -46.475
Dist. restrs. and SS energy: 0.225 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.255 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 459
Temperature: 1.000000
Total energy: -529.282565 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.282565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.315576 (E_RNA)
where:
Base-Base interactions energy: -381.362
where: short stacking energy: -142.217
Base-Backbone interact. energy: -0.105
local terms energy: -147.848703
where:
bonds (distance) C4'-P energy: -26.728
bonds (distance) P-C4' energy: -25.434
flat angles C4'-P-C4' energy: -30.968
flat angles P-C4'-P energy: -22.646
tors. eta vs tors. theta energy: -42.074
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: 4, replica: 9
=====================================
Write number: 459
Temperature: 1.050000
Total energy: -536.831016 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.831016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.030826 (E_RNA)
where:
Base-Base interactions energy: -389.775
where: short stacking energy: -155.932
Base-Backbone interact. energy: -0.017
local terms energy: -147.238207
where:
bonds (distance) C4'-P energy: -23.333
bonds (distance) P-C4' energy: -18.782
flat angles C4'-P-C4' energy: -30.952
flat angles P-C4'-P energy: -25.357
tors. eta vs tors. theta energy: -48.815
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: 2
=====================================
Write number: 459
Temperature: 1.100000
Total energy: -530.526634 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.526634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.914925 (E_RNA)
where:
Base-Base interactions energy: -383.717
where: short stacking energy: -147.385
Base-Backbone interact. energy: -0.019
local terms energy: -147.179123
where:
bonds (distance) C4'-P energy: -29.303
bonds (distance) P-C4' energy: -23.184
flat angles C4'-P-C4' energy: -27.866
flat angles P-C4'-P energy: -17.366
tors. eta vs tors. theta energy: -49.460
Dist. restrs. and SS energy: 0.388 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 459
Temperature: 1.150000
Total energy: -531.685287 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.685287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.874426 (E_RNA)
where:
Base-Base interactions energy: -390.461
where: short stacking energy: -150.046
Base-Backbone interact. energy: -0.499
local terms energy: -140.914195
where:
bonds (distance) C4'-P energy: -19.959
bonds (distance) P-C4' energy: -27.359
flat angles C4'-P-C4' energy: -27.043
flat angles P-C4'-P energy: -20.308
tors. eta vs tors. theta energy: -46.245
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: 7, replica: 7
=====================================
Write number: 459
Temperature: 1.200000
Total energy: -513.121100 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.121100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.277389 (E_RNA)
where:
Base-Base interactions energy: -365.095
where: short stacking energy: -135.832
Base-Backbone interact. energy: -0.580
local terms energy: -147.602418
where:
bonds (distance) C4'-P energy: -25.294
bonds (distance) P-C4' energy: -28.480
flat angles C4'-P-C4' energy: -29.610
flat angles P-C4'-P energy: -21.297
tors. eta vs tors. theta energy: -42.922
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: 6
=====================================
Write number: 459
Temperature: 1.250000
Total energy: -507.108871 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.108871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.632194 (E_RNA)
where:
Base-Base interactions energy: -375.376
where: short stacking energy: -143.587
Base-Backbone interact. energy: -0.003
local terms energy: -132.330115
where:
bonds (distance) C4'-P energy: -23.586
bonds (distance) P-C4' energy: -27.137
flat angles C4'-P-C4' energy: -26.716
flat angles P-C4'-P energy: -7.694
tors. eta vs tors. theta energy: -47.198
Dist. restrs. and SS energy: 0.523 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.077 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 459
Temperature: 1.300000
Total energy: -494.458878 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -494.458878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -494.997816 (E_RNA)
where:
Base-Base interactions energy: -357.690
where: short stacking energy: -143.132
Base-Backbone interact. energy: -0.002
local terms energy: -137.305542
where:
bonds (distance) C4'-P energy: -25.817
bonds (distance) P-C4' energy: -17.345
flat angles C4'-P-C4' energy: -26.935
flat angles P-C4'-P energy: -21.785
tors. eta vs tors. theta energy: -45.423
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: 3
=====================================
Write number: 459
Temperature: 1.350000
Total energy: -415.917615 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -415.917615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -416.878336 (E_RNA)
where:
Base-Base interactions energy: -315.152
where: short stacking energy: -111.570
Base-Backbone interact. energy: -0.272
local terms energy: -101.453837
where:
bonds (distance) C4'-P energy: -15.823
bonds (distance) P-C4' energy: -12.191
flat angles C4'-P-C4' energy: -23.943
flat angles P-C4'-P energy: -18.372
tors. eta vs tors. theta energy: -31.126
Dist. restrs. and SS energy: 0.961 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 460
Temperature: 0.900000
Total energy: -559.668528 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.668528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.991048 (E_RNA)
where:
Base-Base interactions energy: -390.288
where: short stacking energy: -152.782
Base-Backbone interact. energy: -0.004
local terms energy: -169.699109
where:
bonds (distance) C4'-P energy: -31.227
bonds (distance) P-C4' energy: -29.818
flat angles C4'-P-C4' energy: -31.824
flat angles P-C4'-P energy: -26.839
tors. eta vs tors. theta energy: -49.991
Dist. restrs. and SS energy: 0.323 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 460
Temperature: 0.950000
Total energy: -556.408137 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.408137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.441325 (E_RNA)
where:
Base-Base interactions energy: -396.193
where: short stacking energy: -157.911
Base-Backbone interact. energy: -0.026
local terms energy: -160.504166
where:
bonds (distance) C4'-P energy: -26.690
bonds (distance) P-C4' energy: -26.519
flat angles C4'-P-C4' energy: -33.212
flat angles P-C4'-P energy: -25.903
tors. eta vs tors. theta energy: -48.181
Dist. restrs. and SS energy: 0.033 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.282 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 460
Temperature: 1.000000
Total energy: -543.492162 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.492162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.686217 (E_RNA)
where:
Base-Base interactions energy: -383.196
where: short stacking energy: -154.376
Base-Backbone interact. energy: -0.077
local terms energy: -160.413154
where:
bonds (distance) C4'-P energy: -26.127
bonds (distance) P-C4' energy: -24.644
flat angles C4'-P-C4' energy: -34.485
flat angles P-C4'-P energy: -24.847
tors. eta vs tors. theta energy: -50.310
Dist. restrs. and SS energy: 0.194 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 460
Temperature: 1.050000
Total energy: -540.355958 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.355958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.649488 (E_RNA)
where:
Base-Base interactions energy: -384.501
where: short stacking energy: -148.796
Base-Backbone interact. energy: -0.000
local terms energy: -159.384740
where:
bonds (distance) C4'-P energy: -29.568
bonds (distance) P-C4' energy: -32.554
flat angles C4'-P-C4' energy: -27.941
flat angles P-C4'-P energy: -19.924
tors. eta vs tors. theta energy: -49.398
Dist. restrs. and SS energy: 0.294 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.236 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 460
Temperature: 1.100000
Total energy: -525.317127 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.317127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.880104 (E_RNA)
where:
Base-Base interactions energy: -373.514
where: short stacking energy: -145.876
Base-Backbone interact. energy: -0.049
local terms energy: -152.317008
where:
bonds (distance) C4'-P energy: -24.372
bonds (distance) P-C4' energy: -34.197
flat angles C4'-P-C4' energy: -29.492
flat angles P-C4'-P energy: -17.749
tors. eta vs tors. theta energy: -46.506
Dist. restrs. and SS energy: 0.563 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 460
Temperature: 1.150000
Total energy: -515.710222 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.710222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.285786 (E_RNA)
where:
Base-Base interactions energy: -370.541
where: short stacking energy: -142.860
Base-Backbone interact. energy: -0.065
local terms energy: -145.679293
where:
bonds (distance) C4'-P energy: -26.584
bonds (distance) P-C4' energy: -28.781
flat angles C4'-P-C4' energy: -24.684
flat angles P-C4'-P energy: -17.306
tors. eta vs tors. theta energy: -48.325
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: 6
=====================================
Write number: 460
Temperature: 1.200000
Total energy: -508.637917 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.637917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.911128 (E_RNA)
where:
Base-Base interactions energy: -373.540
where: short stacking energy: -146.226
Base-Backbone interact. energy: -0.008
local terms energy: -135.362995
where:
bonds (distance) C4'-P energy: -25.295
bonds (distance) P-C4' energy: -21.864
flat angles C4'-P-C4' energy: -23.059
flat angles P-C4'-P energy: -18.956
tors. eta vs tors. theta energy: -46.190
Dist. restrs. and SS energy: 0.273 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 460
Temperature: 1.250000
Total energy: -484.538769 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -484.538769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -485.168747 (E_RNA)
where:
Base-Base interactions energy: -356.095
where: short stacking energy: -131.321
Base-Backbone interact. energy: -0.316
local terms energy: -128.757154
where:
bonds (distance) C4'-P energy: -19.032
bonds (distance) P-C4' energy: -23.360
flat angles C4'-P-C4' energy: -32.283
flat angles P-C4'-P energy: -12.692
tors. eta vs tors. theta energy: -41.391
Dist. restrs. and SS energy: 0.630 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 460
Temperature: 1.300000
Total energy: -497.455022 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -497.455022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -497.946238 (E_RNA)
where:
Base-Base interactions energy: -368.834
where: short stacking energy: -141.653
Base-Backbone interact. energy: -0.011
local terms energy: -129.101445
where:
bonds (distance) C4'-P energy: -22.360
bonds (distance) P-C4' energy: -19.963
flat angles C4'-P-C4' energy: -29.674
flat angles P-C4'-P energy: -15.767
tors. eta vs tors. theta energy: -41.338
Dist. restrs. and SS energy: 0.491 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 460
Temperature: 1.350000
Total energy: -415.926157 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -415.926157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -419.223297 (E_RNA)
where:
Base-Base interactions energy: -313.656
where: short stacking energy: -113.080
Base-Backbone interact. energy: 0.508
local terms energy: -106.393311
where:
bonds (distance) C4'-P energy: -17.389
bonds (distance) P-C4' energy: -20.390
flat angles C4'-P-C4' energy: -16.773
flat angles P-C4'-P energy: -19.980
tors. eta vs tors. theta energy: -31.861
Dist. restrs. and SS energy: 3.297 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.318 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 461
Temperature: 0.900000
Total energy: -560.402748 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.402748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.539850 (E_RNA)
where:
Base-Base interactions energy: -406.681
where: short stacking energy: -157.706
Base-Backbone interact. energy: -0.151
local terms energy: -153.897992
where:
bonds (distance) C4'-P energy: -28.405
bonds (distance) P-C4' energy: -19.018
flat angles C4'-P-C4' energy: -31.552
flat angles P-C4'-P energy: -28.224
tors. eta vs tors. theta energy: -46.699
Dist. restrs. and SS energy: 0.137 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.190 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 461
Temperature: 0.950000
Total energy: -547.039208 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.039208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.323741 (E_RNA)
where:
Base-Base interactions energy: -394.047
where: short stacking energy: -156.714
Base-Backbone interact. energy: -0.005
local terms energy: -153.272050
where:
bonds (distance) C4'-P energy: -24.099
bonds (distance) P-C4' energy: -26.360
flat angles C4'-P-C4' energy: -32.012
flat angles P-C4'-P energy: -24.299
tors. eta vs tors. theta energy: -46.501
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: 5
=====================================
Write number: 461
Temperature: 1.000000
Total energy: -544.175688 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.175688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.370631 (E_RNA)
where:
Base-Base interactions energy: -389.226
where: short stacking energy: -152.718
Base-Backbone interact. energy: -0.331
local terms energy: -154.813710
where:
bonds (distance) C4'-P energy: -24.861
bonds (distance) P-C4' energy: -32.486
flat angles C4'-P-C4' energy: -32.070
flat angles P-C4'-P energy: -15.467
tors. eta vs tors. theta energy: -49.930
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: 8
=====================================
Write number: 461
Temperature: 1.050000
Total energy: -539.817154 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.817154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.932840 (E_RNA)
where:
Base-Base interactions energy: -384.233
where: short stacking energy: -151.697
Base-Backbone interact. energy: -0.004
local terms energy: -155.696328
where:
bonds (distance) C4'-P energy: -26.918
bonds (distance) P-C4' energy: -25.566
flat angles C4'-P-C4' energy: -32.151
flat angles P-C4'-P energy: -21.628
tors. eta vs tors. theta energy: -49.434
Dist. restrs. and SS energy: 0.116 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 461
Temperature: 1.100000
Total energy: -519.880622 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.880622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.890025 (E_RNA)
where:
Base-Base interactions energy: -372.965
where: short stacking energy: -140.341
Base-Backbone interact. energy: -0.144
local terms energy: -146.871086
where:
bonds (distance) C4'-P energy: -24.134
bonds (distance) P-C4' energy: -26.648
flat angles C4'-P-C4' energy: -30.101
flat angles P-C4'-P energy: -21.695
tors. eta vs tors. theta energy: -44.293
Dist. restrs. and SS energy: 0.009 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.090 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 461
Temperature: 1.150000
Total energy: -508.976845 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.976845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.583184 (E_RNA)
where:
Base-Base interactions energy: -369.260
where: short stacking energy: -145.374
Base-Backbone interact. energy: -0.168
local terms energy: -140.155668
where:
bonds (distance) C4'-P energy: -16.838
bonds (distance) P-C4' energy: -26.789
flat angles C4'-P-C4' energy: -31.892
flat angles P-C4'-P energy: -20.825
tors. eta vs tors. theta energy: -43.811
Dist. restrs. and SS energy: 0.606 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 461
Temperature: 1.200000
Total energy: -517.726958 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.726958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.856700 (E_RNA)
where:
Base-Base interactions energy: -366.571
where: short stacking energy: -140.422
Base-Backbone interact. energy: -0.000
local terms energy: -151.285124
where:
bonds (distance) C4'-P energy: -22.818
bonds (distance) P-C4' energy: -28.769
flat angles C4'-P-C4' energy: -31.477
flat angles P-C4'-P energy: -22.922
tors. eta vs tors. theta energy: -45.298
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: 7
=====================================
Write number: 461
Temperature: 1.250000
Total energy: -503.464036 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.464036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.806284 (E_RNA)
where:
Base-Base interactions energy: -371.164
where: short stacking energy: -141.524
Base-Backbone interact. energy: -0.148
local terms energy: -132.493580
where:
bonds (distance) C4'-P energy: -19.201
bonds (distance) P-C4' energy: -26.339
flat angles C4'-P-C4' energy: -28.876
flat angles P-C4'-P energy: -16.552
tors. eta vs tors. theta energy: -41.524
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: 1
=====================================
Write number: 461
Temperature: 1.300000
Total energy: -502.389788 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.389788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.577526 (E_RNA)
where:
Base-Base interactions energy: -362.687
where: short stacking energy: -144.338
Base-Backbone interact. energy: -0.034
local terms energy: -139.856507
where:
bonds (distance) C4'-P energy: -28.516
bonds (distance) P-C4' energy: -22.237
flat angles C4'-P-C4' energy: -26.573
flat angles P-C4'-P energy: -17.079
tors. eta vs tors. theta energy: -45.451
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: 10, replica: 3
=====================================
Write number: 461
Temperature: 1.350000
Total energy: -434.632668 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -434.632668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -435.603296 (E_RNA)
where:
Base-Base interactions energy: -311.634
where: short stacking energy: -117.120
Base-Backbone interact. energy: -0.665
local terms energy: -123.404633
where:
bonds (distance) C4'-P energy: -22.197
bonds (distance) P-C4' energy: -20.134
flat angles C4'-P-C4' energy: -29.533
flat angles P-C4'-P energy: -17.961
tors. eta vs tors. theta energy: -33.579
Dist. restrs. and SS energy: 0.971 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.100 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 462
Temperature: 0.900000
Total energy: -559.322758 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.322758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.461965 (E_RNA)
where:
Base-Base interactions energy: -393.965
where: short stacking energy: -157.466
Base-Backbone interact. energy: -0.007
local terms energy: -165.973478
where:
bonds (distance) C4'-P energy: -30.457
bonds (distance) P-C4' energy: -28.281
flat angles C4'-P-C4' energy: -33.585
flat angles P-C4'-P energy: -24.434
tors. eta vs tors. theta energy: -49.217
Dist. restrs. and SS energy: 0.139 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.484 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 462
Temperature: 0.950000
Total energy: -545.037714 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.037714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.173550 (E_RNA)
where:
Base-Base interactions energy: -392.822
where: short stacking energy: -155.291
Base-Backbone interact. energy: -0.150
local terms energy: -152.767810
where:
bonds (distance) C4'-P energy: -25.391
bonds (distance) P-C4' energy: -27.816
flat angles C4'-P-C4' energy: -27.393
flat angles P-C4'-P energy: -24.274
tors. eta vs tors. theta energy: -47.894
Dist. restrs. and SS energy: 0.136 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.566 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 462
Temperature: 1.000000
Total energy: -549.454685 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.454685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.537843 (E_RNA)
where:
Base-Base interactions energy: -392.571
where: short stacking energy: -151.852
Base-Backbone interact. energy: -0.003
local terms energy: -156.964194
where:
bonds (distance) C4'-P energy: -27.634
bonds (distance) P-C4' energy: -22.767
flat angles C4'-P-C4' energy: -31.877
flat angles P-C4'-P energy: -25.736
tors. eta vs tors. theta energy: -48.950
Dist. restrs. and SS energy: 0.083 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 462
Temperature: 1.050000
Total energy: -533.361347 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.361347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.738049 (E_RNA)
where:
Base-Base interactions energy: -383.183
where: short stacking energy: -153.537
Base-Backbone interact. energy: -0.216
local terms energy: -150.338570
where:
bonds (distance) C4'-P energy: -24.271
bonds (distance) P-C4' energy: -25.400
flat angles C4'-P-C4' energy: -32.770
flat angles P-C4'-P energy: -25.008
tors. eta vs tors. theta energy: -42.889
Dist. restrs. and SS energy: 0.377 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 462
Temperature: 1.100000
Total energy: -529.806475 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.806475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.897438 (E_RNA)
where:
Base-Base interactions energy: -381.946
where: short stacking energy: -144.426
Base-Backbone interact. energy: -0.010
local terms energy: -147.941612
where:
bonds (distance) C4'-P energy: -26.081
bonds (distance) P-C4' energy: -24.971
flat angles C4'-P-C4' energy: -31.535
flat angles P-C4'-P energy: -22.038
tors. eta vs tors. theta energy: -43.317
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: 6, replica: 4
=====================================
Write number: 462
Temperature: 1.150000
Total energy: -518.882647 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.882647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.261094 (E_RNA)
where:
Base-Base interactions energy: -362.748
where: short stacking energy: -132.444
Base-Backbone interact. energy: -0.106
local terms energy: -156.407534
where:
bonds (distance) C4'-P energy: -26.973
bonds (distance) P-C4' energy: -32.178
flat angles C4'-P-C4' energy: -31.141
flat angles P-C4'-P energy: -25.603
tors. eta vs tors. theta energy: -40.513
Dist. restrs. and SS energy: 0.378 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 462
Temperature: 1.200000
Total energy: -508.913285 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.913285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.158164 (E_RNA)
where:
Base-Base interactions energy: -364.392
where: short stacking energy: -134.595
Base-Backbone interact. energy: 0.505
local terms energy: -145.271340
where:
bonds (distance) C4'-P energy: -24.418
bonds (distance) P-C4' energy: -30.466
flat angles C4'-P-C4' energy: -22.169
flat angles P-C4'-P energy: -24.401
tors. eta vs tors. theta energy: -43.817
Dist. restrs. and SS energy: 0.245 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 462
Temperature: 1.250000
Total energy: -516.495083 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.495083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.984903 (E_RNA)
where:
Base-Base interactions energy: -362.084
where: short stacking energy: -145.123
Base-Backbone interact. energy: -0.663
local terms energy: -154.776435
where:
bonds (distance) C4'-P energy: -22.132
bonds (distance) P-C4' energy: -28.128
flat angles C4'-P-C4' energy: -28.139
flat angles P-C4'-P energy: -28.794
tors. eta vs tors. theta energy: -47.584
Dist. restrs. and SS energy: 0.490 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.539 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 462
Temperature: 1.300000
Total energy: -446.520879 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -446.520879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -448.971250 (E_RNA)
where:
Base-Base interactions energy: -324.762
where: short stacking energy: -119.873
Base-Backbone interact. energy: 2.404
local terms energy: -127.184292
where:
bonds (distance) C4'-P energy: -30.072
bonds (distance) P-C4' energy: -21.527
flat angles C4'-P-C4' energy: -23.839
flat angles P-C4'-P energy: -20.449
tors. eta vs tors. theta energy: -31.297
Dist. restrs. and SS energy: 2.450 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.572 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 462
Temperature: 1.350000
Total energy: -495.258853 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -495.258853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -496.020050 (E_RNA)
where:
Base-Base interactions energy: -357.768
where: short stacking energy: -137.854
Base-Backbone interact. energy: -0.031
local terms energy: -138.220434
where:
bonds (distance) C4'-P energy: -24.166
bonds (distance) P-C4' energy: -23.440
flat angles C4'-P-C4' energy: -26.462
flat angles P-C4'-P energy: -21.679
tors. eta vs tors. theta energy: -42.474
Dist. restrs. and SS energy: 0.761 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 463
Temperature: 0.900000
Total energy: -562.302324 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -562.302324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.425692 (E_RNA)
where:
Base-Base interactions energy: -398.189
where: short stacking energy: -152.718
Base-Backbone interact. energy: -0.076
local terms energy: -164.160622
where:
bonds (distance) C4'-P energy: -24.772
bonds (distance) P-C4' energy: -29.690
flat angles C4'-P-C4' energy: -36.968
flat angles P-C4'-P energy: -24.720
tors. eta vs tors. theta energy: -48.010
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: 2, replica: 9
=====================================
Write number: 463
Temperature: 0.950000
Total energy: -568.964391 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -568.964391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -569.184066 (E_RNA)
where:
Base-Base interactions energy: -395.818
where: short stacking energy: -158.110
Base-Backbone interact. energy: -0.000
local terms energy: -173.366196
where:
bonds (distance) C4'-P energy: -32.806
bonds (distance) P-C4' energy: -31.288
flat angles C4'-P-C4' energy: -35.543
flat angles P-C4'-P energy: -22.523
tors. eta vs tors. theta energy: -51.206
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: 8
=====================================
Write number: 463
Temperature: 1.000000
Total energy: -560.474312 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.474312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.854506 (E_RNA)
where:
Base-Base interactions energy: -399.694
where: short stacking energy: -165.857
Base-Backbone interact. energy: -0.002
local terms energy: -161.158732
where:
bonds (distance) C4'-P energy: -26.052
bonds (distance) P-C4' energy: -28.885
flat angles C4'-P-C4' energy: -31.668
flat angles P-C4'-P energy: -24.751
tors. eta vs tors. theta energy: -49.802
Dist. restrs. and SS energy: 0.380 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 463
Temperature: 1.050000
Total energy: -534.782595 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.782595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.008101 (E_RNA)
where:
Base-Base interactions energy: -374.466
where: short stacking energy: -142.679
Base-Backbone interact. energy: -0.022
local terms energy: -160.520160
where:
bonds (distance) C4'-P energy: -32.056
bonds (distance) P-C4' energy: -29.507
flat angles C4'-P-C4' energy: -31.707
flat angles P-C4'-P energy: -23.010
tors. eta vs tors. theta energy: -44.240
Dist. restrs. and SS energy: 0.226 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.001 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 463
Temperature: 1.100000
Total energy: -535.609898 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.609898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.814439 (E_RNA)
where:
Base-Base interactions energy: -382.704
where: short stacking energy: -143.745
Base-Backbone interact. energy: -0.002
local terms energy: -153.108766
where:
bonds (distance) C4'-P energy: -22.157
bonds (distance) P-C4' energy: -26.685
flat angles C4'-P-C4' energy: -31.074
flat angles P-C4'-P energy: -24.794
tors. eta vs tors. theta energy: -48.398
Dist. restrs. and SS energy: 0.205 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 463
Temperature: 1.150000
Total energy: -526.020961 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.020961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.696564 (E_RNA)
where:
Base-Base interactions energy: -371.882
where: short stacking energy: -143.913
Base-Backbone interact. energy: -0.001
local terms energy: -154.813632
where:
bonds (distance) C4'-P energy: -20.380
bonds (distance) P-C4' energy: -30.003
flat angles C4'-P-C4' energy: -32.318
flat angles P-C4'-P energy: -23.231
tors. eta vs tors. theta energy: -48.881
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: 7
=====================================
Write number: 463
Temperature: 1.200000
Total energy: -517.245139 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.245139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.508278 (E_RNA)
where:
Base-Base interactions energy: -379.807
where: short stacking energy: -141.883
Base-Backbone interact. energy: -0.014
local terms energy: -138.489720
where:
bonds (distance) C4'-P energy: -18.447
bonds (distance) P-C4' energy: -27.579
flat angles C4'-P-C4' energy: -27.035
flat angles P-C4'-P energy: -20.421
tors. eta vs tors. theta energy: -45.007
Dist. restrs. and SS energy: 0.263 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.802 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 463
Temperature: 1.250000
Total energy: -449.074144 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -449.074144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -450.501781 (E_RNA)
where:
Base-Base interactions energy: -331.103
where: short stacking energy: -124.124
Base-Backbone interact. energy: -0.849
local terms energy: -119.571049
where:
bonds (distance) C4'-P energy: -21.999
bonds (distance) P-C4' energy: -23.989
flat angles C4'-P-C4' energy: -22.843
flat angles P-C4'-P energy: -15.191
tors. eta vs tors. theta energy: -35.550
Dist. restrs. and SS energy: 1.428 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.021 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 463
Temperature: 1.300000
Total energy: -503.661605 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.661605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.188514 (E_RNA)
where:
Base-Base interactions energy: -359.753
where: short stacking energy: -137.472
Base-Backbone interact. energy: 0.398
local terms energy: -145.230344
where:
bonds (distance) C4'-P energy: -23.636
bonds (distance) P-C4' energy: -23.113
flat angles C4'-P-C4' energy: -31.425
flat angles P-C4'-P energy: -22.464
tors. eta vs tors. theta energy: -44.593
Dist. restrs. and SS energy: 0.527 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.396 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 1
=====================================
Write number: 463
Temperature: 1.350000
Total energy: -490.639235 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -490.639235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -490.834417 (E_RNA)
where:
Base-Base interactions energy: -351.516
where: short stacking energy: -134.991
Base-Backbone interact. energy: -0.004
local terms energy: -139.528486
where:
bonds (distance) C4'-P energy: -22.575
bonds (distance) P-C4' energy: -22.066
flat angles C4'-P-C4' energy: -28.910
flat angles P-C4'-P energy: -21.363
tors. eta vs tors. theta energy: -44.616
Dist. restrs. and SS energy: 0.195 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.214 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 464
Temperature: 0.900000
Total energy: -553.885539 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.885539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.018643 (E_RNA)
where:
Base-Base interactions energy: -390.052
where: short stacking energy: -155.795
Base-Backbone interact. energy: -0.002
local terms energy: -163.964861
where:
bonds (distance) C4'-P energy: -29.231
bonds (distance) P-C4' energy: -31.149
flat angles C4'-P-C4' energy: -31.821
flat angles P-C4'-P energy: -23.200
tors. eta vs tors. theta energy: -48.564
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: 10
=====================================
Write number: 464
Temperature: 0.950000
Total energy: -554.435682 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.435682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.839781 (E_RNA)
where:
Base-Base interactions energy: -393.795
where: short stacking energy: -152.622
Base-Backbone interact. energy: -0.003
local terms energy: -161.041465
where:
bonds (distance) C4'-P energy: -28.272
bonds (distance) P-C4' energy: -27.388
flat angles C4'-P-C4' energy: -33.040
flat angles P-C4'-P energy: -23.414
tors. eta vs tors. theta energy: -48.928
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: 8
=====================================
Write number: 464
Temperature: 1.000000
Total energy: -537.481221 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.481221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.066781 (E_RNA)
where:
Base-Base interactions energy: -374.735
where: short stacking energy: -147.288
Base-Backbone interact. energy: -0.096
local terms energy: -163.322872
where:
bonds (distance) C4'-P energy: -29.017
bonds (distance) P-C4' energy: -35.036
flat angles C4'-P-C4' energy: -30.392
flat angles P-C4'-P energy: -21.055
tors. eta vs tors. theta energy: -47.823
Dist. restrs. and SS energy: 0.586 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.088 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 464
Temperature: 1.050000
Total energy: -528.569148 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.569148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.805944 (E_RNA)
where:
Base-Base interactions energy: -386.699
where: short stacking energy: -148.872
Base-Backbone interact. energy: -0.176
local terms energy: -142.221591
where:
bonds (distance) C4'-P energy: -28.606
bonds (distance) P-C4' energy: -20.909
flat angles C4'-P-C4' energy: -27.760
flat angles P-C4'-P energy: -24.136
tors. eta vs tors. theta energy: -40.810
Dist. restrs. and SS energy: 0.237 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.291 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 464
Temperature: 1.100000
Total energy: -526.768725 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.768725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.173807 (E_RNA)
where:
Base-Base interactions energy: -382.414
where: short stacking energy: -156.576
Base-Backbone interact. energy: -0.003
local terms energy: -144.756555
where:
bonds (distance) C4'-P energy: -22.144
bonds (distance) P-C4' energy: -22.563
flat angles C4'-P-C4' energy: -32.278
flat angles P-C4'-P energy: -19.263
tors. eta vs tors. theta energy: -48.508
Dist. restrs. and SS energy: 0.405 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 464
Temperature: 1.150000
Total energy: -516.427847 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.427847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.825943 (E_RNA)
where:
Base-Base interactions energy: -369.945
where: short stacking energy: -146.644
Base-Backbone interact. energy: -0.048
local terms energy: -146.832693
where:
bonds (distance) C4'-P energy: -25.026
bonds (distance) P-C4' energy: -21.863
flat angles C4'-P-C4' energy: -31.451
flat angles P-C4'-P energy: -21.252
tors. eta vs tors. theta energy: -47.241
Dist. restrs. and SS energy: 0.398 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 464
Temperature: 1.200000
Total energy: -524.837396 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.837396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.086865 (E_RNA)
where:
Base-Base interactions energy: -374.473
where: short stacking energy: -144.913
Base-Backbone interact. energy: -0.010
local terms energy: -150.604206
where:
bonds (distance) C4'-P energy: -26.921
bonds (distance) P-C4' energy: -28.503
flat angles C4'-P-C4' energy: -27.264
flat angles P-C4'-P energy: -21.697
tors. eta vs tors. theta energy: -46.219
Dist. restrs. and SS energy: 0.249 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 464
Temperature: 1.250000
Total energy: -469.616224 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -469.616224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -471.352208 (E_RNA)
where:
Base-Base interactions energy: -345.238
where: short stacking energy: -128.244
Base-Backbone interact. energy: -0.630
local terms energy: -125.643023
where:
bonds (distance) C4'-P energy: -19.893
bonds (distance) P-C4' energy: -29.294
flat angles C4'-P-C4' energy: -24.113
flat angles P-C4'-P energy: -20.314
tors. eta vs tors. theta energy: -32.029
Dist. restrs. and SS energy: 1.736 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.159 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 1
=====================================
Write number: 464
Temperature: 1.300000
Total energy: -483.256820 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -483.256820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -483.566846 (E_RNA)
where:
Base-Base interactions energy: -357.924
where: short stacking energy: -132.783
Base-Backbone interact. energy: -0.415
local terms energy: -125.227540
where:
bonds (distance) C4'-P energy: -16.204
bonds (distance) P-C4' energy: -28.816
flat angles C4'-P-C4' energy: -23.488
flat angles P-C4'-P energy: -16.638
tors. eta vs tors. theta energy: -40.083
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: 10, replica: 2
=====================================
Write number: 464
Temperature: 1.350000
Total energy: -496.458845 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -496.458845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -496.995464 (E_RNA)
where:
Base-Base interactions energy: -354.279
where: short stacking energy: -135.939
Base-Backbone interact. energy: -0.002
local terms energy: -142.714959
where:
bonds (distance) C4'-P energy: -24.948
bonds (distance) P-C4' energy: -23.673
flat angles C4'-P-C4' energy: -27.365
flat angles P-C4'-P energy: -19.970
tors. eta vs tors. theta energy: -46.759
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: 9
=====================================
Write number: 465
Temperature: 0.900000
Total energy: -559.241998 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -559.241998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.419792 (E_RNA)
where:
Base-Base interactions energy: -398.254
where: short stacking energy: -157.699
Base-Backbone interact. energy: -0.002
local terms energy: -161.163605
where:
bonds (distance) C4'-P energy: -30.762
bonds (distance) P-C4' energy: -23.809
flat angles C4'-P-C4' energy: -34.861
flat angles P-C4'-P energy: -21.482
tors. eta vs tors. theta energy: -50.250
Dist. restrs. and SS energy: 0.178 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 465
Temperature: 0.950000
Total energy: -546.664507 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.664507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.757688 (E_RNA)
where:
Base-Base interactions energy: -385.389
where: short stacking energy: -151.751
Base-Backbone interact. energy: -0.023
local terms energy: -161.809193
where:
bonds (distance) C4'-P energy: -28.257
bonds (distance) P-C4' energy: -28.392
flat angles C4'-P-C4' energy: -32.904
flat angles P-C4'-P energy: -25.657
tors. eta vs tors. theta energy: -46.599
Dist. restrs. and SS energy: 0.093 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.463 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 465
Temperature: 1.000000
Total energy: -555.131979 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.131979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.429943 (E_RNA)
where:
Base-Base interactions energy: -395.426
where: short stacking energy: -157.976
Base-Backbone interact. energy: -0.239
local terms energy: -159.764235
where:
bonds (distance) C4'-P energy: -24.519
bonds (distance) P-C4' energy: -28.737
flat angles C4'-P-C4' energy: -35.660
flat angles P-C4'-P energy: -21.603
tors. eta vs tors. theta energy: -49.245
Dist. restrs. and SS energy: 0.298 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 465
Temperature: 1.050000
Total energy: -535.633527 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.633527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.884956 (E_RNA)
where:
Base-Base interactions energy: -383.942
where: short stacking energy: -153.113
Base-Backbone interact. energy: -0.012
local terms energy: -151.930129
where:
bonds (distance) C4'-P energy: -22.642
bonds (distance) P-C4' energy: -26.126
flat angles C4'-P-C4' energy: -31.784
flat angles P-C4'-P energy: -22.091
tors. eta vs tors. theta energy: -49.288
Dist. restrs. and SS energy: 0.251 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 465
Temperature: 1.100000
Total energy: -526.915376 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.915376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.092347 (E_RNA)
where:
Base-Base interactions energy: -378.208
where: short stacking energy: -138.598
Base-Backbone interact. energy: -0.158
local terms energy: -148.726912
where:
bonds (distance) C4'-P energy: -27.593
bonds (distance) P-C4' energy: -28.715
flat angles C4'-P-C4' energy: -31.226
flat angles P-C4'-P energy: -18.363
tors. eta vs tors. theta energy: -42.830
Dist. restrs. and SS energy: 0.177 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 465
Temperature: 1.150000
Total energy: -519.367132 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.367132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.646349 (E_RNA)
where:
Base-Base interactions energy: -373.693
where: short stacking energy: -136.027
Base-Backbone interact. energy: -0.005
local terms energy: -147.236765
where:
bonds (distance) C4'-P energy: -24.736
bonds (distance) P-C4' energy: -32.307
flat angles C4'-P-C4' energy: -22.832
flat angles P-C4'-P energy: -24.005
tors. eta vs tors. theta energy: -43.357
Dist. restrs. and SS energy: 0.279 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.288 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 465
Temperature: 1.200000
Total energy: -523.739898 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.739898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.963597 (E_RNA)
where:
Base-Base interactions energy: -386.071
where: short stacking energy: -151.660
Base-Backbone interact. energy: -0.009
local terms energy: -137.884030
where:
bonds (distance) C4'-P energy: -21.818
bonds (distance) P-C4' energy: -24.393
flat angles C4'-P-C4' energy: -29.278
flat angles P-C4'-P energy: -16.926
tors. eta vs tors. theta energy: -45.469
Dist. restrs. and SS energy: 0.224 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 1
=====================================
Write number: 465
Temperature: 1.250000
Total energy: -511.772938 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.772938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.941644 (E_RNA)
where:
Base-Base interactions energy: -371.888
where: short stacking energy: -144.630
Base-Backbone interact. energy: -0.010
local terms energy: -140.043532
where:
bonds (distance) C4'-P energy: -25.715
bonds (distance) P-C4' energy: -23.364
flat angles C4'-P-C4' energy: -29.971
flat angles P-C4'-P energy: -14.307
tors. eta vs tors. theta energy: -46.686
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: 465
Temperature: 1.300000
Total energy: -453.340039 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -453.340039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -456.535949 (E_RNA)
where:
Base-Base interactions energy: -340.490
where: short stacking energy: -119.998
Base-Backbone interact. energy: -0.075
local terms energy: -115.970993
where:
bonds (distance) C4'-P energy: -22.582
bonds (distance) P-C4' energy: -21.460
flat angles C4'-P-C4' energy: -23.121
flat angles P-C4'-P energy: -17.914
tors. eta vs tors. theta energy: -30.894
Dist. restrs. and SS energy: 3.196 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 465
Temperature: 1.350000
Total energy: -492.672922 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -492.672922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -493.148592 (E_RNA)
where:
Base-Base interactions energy: -349.506
where: short stacking energy: -134.600
Base-Backbone interact. energy: -0.009
local terms energy: -143.804362
where:
bonds (distance) C4'-P energy: -20.476
bonds (distance) P-C4' energy: -26.070
flat angles C4'-P-C4' energy: -31.179
flat angles P-C4'-P energy: -21.965
tors. eta vs tors. theta energy: -44.116
Dist. restrs. and SS energy: 0.476 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.171 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 466
Temperature: 0.900000
Total energy: -554.710101 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.710101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.905553 (E_RNA)
where:
Base-Base interactions energy: -389.418
where: short stacking energy: -154.160
Base-Backbone interact. energy: -0.157
local terms energy: -166.139342
where:
bonds (distance) C4'-P energy: -23.805
bonds (distance) P-C4' energy: -31.978
flat angles C4'-P-C4' energy: -34.458
flat angles P-C4'-P energy: -25.117
tors. eta vs tors. theta energy: -50.781
Dist. restrs. and SS energy: 0.195 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.809 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 8
=====================================
Write number: 466
Temperature: 0.950000
Total energy: -550.714501 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.714501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.127007 (E_RNA)
where:
Base-Base interactions energy: -386.075
where: short stacking energy: -146.742
Base-Backbone interact. energy: -0.123
local terms energy: -164.928842
where:
bonds (distance) C4'-P energy: -30.023
bonds (distance) P-C4' energy: -31.062
flat angles C4'-P-C4' energy: -32.205
flat angles P-C4'-P energy: -23.506
tors. eta vs tors. theta energy: -48.133
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: 3, replica: 10
=====================================
Write number: 466
Temperature: 1.000000
Total energy: -556.303667 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -556.303667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.832661 (E_RNA)
where:
Base-Base interactions energy: -390.335
where: short stacking energy: -155.324
Base-Backbone interact. energy: -0.002
local terms energy: -166.494870
where:
bonds (distance) C4'-P energy: -32.250
bonds (distance) P-C4' energy: -28.881
flat angles C4'-P-C4' energy: -29.720
flat angles P-C4'-P energy: -26.968
tors. eta vs tors. theta energy: -48.675
Dist. restrs. and SS energy: 0.529 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 466
Temperature: 1.050000
Total energy: -536.932585 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.932585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.275746 (E_RNA)
where:
Base-Base interactions energy: -390.954
where: short stacking energy: -156.687
Base-Backbone interact. energy: -0.001
local terms energy: -146.320469
where:
bonds (distance) C4'-P energy: -23.564
bonds (distance) P-C4' energy: -24.672
flat angles C4'-P-C4' energy: -28.621
flat angles P-C4'-P energy: -24.134
tors. eta vs tors. theta energy: -45.330
Dist. restrs. and SS energy: 0.343 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 466
Temperature: 1.100000
Total energy: -522.818337 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.818337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.059903 (E_RNA)
where:
Base-Base interactions energy: -375.051
where: short stacking energy: -145.617
Base-Backbone interact. energy: -0.003
local terms energy: -148.885597
where:
bonds (distance) C4'-P energy: -25.936
bonds (distance) P-C4' energy: -24.966
flat angles C4'-P-C4' energy: -32.806
flat angles P-C4'-P energy: -21.330
tors. eta vs tors. theta energy: -43.847
Dist. restrs. and SS energy: 0.242 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.880 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 466
Temperature: 1.150000
Total energy: -517.929452 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.929452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.140770 (E_RNA)
where:
Base-Base interactions energy: -379.137
where: short stacking energy: -145.302
Base-Backbone interact. energy: -0.076
local terms energy: -138.927696
where:
bonds (distance) C4'-P energy: -25.170
bonds (distance) P-C4' energy: -21.470
flat angles C4'-P-C4' energy: -29.336
flat angles P-C4'-P energy: -19.554
tors. eta vs tors. theta energy: -43.397
Dist. restrs. and SS energy: 0.211 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 466
Temperature: 1.200000
Total energy: -519.333483 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.333483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.731233 (E_RNA)
where:
Base-Base interactions energy: -373.587
where: short stacking energy: -155.987
Base-Backbone interact. energy: -0.167
local terms energy: -146.821727
where:
bonds (distance) C4'-P energy: -22.151
bonds (distance) P-C4' energy: -27.251
flat angles C4'-P-C4' energy: -28.064
flat angles P-C4'-P energy: -22.834
tors. eta vs tors. theta energy: -46.521
Dist. restrs. and SS energy: 0.398 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.845 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 466
Temperature: 1.250000
Total energy: -497.633586 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -497.633586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -498.209663 (E_RNA)
where:
Base-Base interactions energy: -366.768
where: short stacking energy: -137.835
Base-Backbone interact. energy: -0.158
local terms energy: -131.283010
where:
bonds (distance) C4'-P energy: -26.743
bonds (distance) P-C4' energy: -16.347
flat angles C4'-P-C4' energy: -29.644
flat angles P-C4'-P energy: -16.607
tors. eta vs tors. theta energy: -41.942
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: 2
=====================================
Write number: 466
Temperature: 1.300000
Total energy: -493.708128 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -493.708128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -494.273106 (E_RNA)
where:
Base-Base interactions energy: -364.247
where: short stacking energy: -140.618
Base-Backbone interact. energy: -0.175
local terms energy: -131.483262
where:
bonds (distance) C4'-P energy: -12.020
bonds (distance) P-C4' energy: -23.768
flat angles C4'-P-C4' energy: -29.032
flat angles P-C4'-P energy: -24.130
tors. eta vs tors. theta energy: -42.534
Dist. restrs. and SS energy: 0.565 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.632 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 466
Temperature: 1.350000
Total energy: -435.629910 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -435.629910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -438.930025 (E_RNA)
where:
Base-Base interactions energy: -325.209
where: short stacking energy: -125.903
Base-Backbone interact. energy: 2.042
local terms energy: -115.762950
where:
bonds (distance) C4'-P energy: -21.548
bonds (distance) P-C4' energy: -15.680
flat angles C4'-P-C4' energy: -28.019
flat angles P-C4'-P energy: -16.767
tors. eta vs tors. theta energy: -33.749
Dist. restrs. and SS energy: 3.300 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 467
Temperature: 0.900000
Total energy: -553.686947 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.686947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.922250 (E_RNA)
where:
Base-Base interactions energy: -400.110
where: short stacking energy: -160.508
Base-Backbone interact. energy: -0.001
local terms energy: -154.890337
where:
bonds (distance) C4'-P energy: -28.657
bonds (distance) P-C4' energy: -23.802
flat angles C4'-P-C4' energy: -30.842
flat angles P-C4'-P energy: -22.214
tors. eta vs tors. theta energy: -49.376
Dist. restrs. and SS energy: 0.235 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.079 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 467
Temperature: 0.950000
Total energy: -558.914492 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.914492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.102238 (E_RNA)
where:
Base-Base interactions energy: -401.358
where: short stacking energy: -154.766
Base-Backbone interact. energy: -0.001
local terms energy: -157.743913
where:
bonds (distance) C4'-P energy: -23.561
bonds (distance) P-C4' energy: -26.664
flat angles C4'-P-C4' energy: -34.963
flat angles P-C4'-P energy: -25.192
tors. eta vs tors. theta energy: -47.364
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: 8
=====================================
Write number: 467
Temperature: 1.000000
Total energy: -542.675663 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.675663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.677968 (E_RNA)
where:
Base-Base interactions energy: -394.766
where: short stacking energy: -148.825
Base-Backbone interact. energy: -0.027
local terms energy: -147.884840
where:
bonds (distance) C4'-P energy: -19.866
bonds (distance) P-C4' energy: -28.264
flat angles C4'-P-C4' energy: -31.121
flat angles P-C4'-P energy: -22.388
tors. eta vs tors. theta energy: -46.246
Dist. restrs. and SS energy: 0.002 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 467
Temperature: 1.050000
Total energy: -547.721422 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.721422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.967950 (E_RNA)
where:
Base-Base interactions energy: -388.200
where: short stacking energy: -148.584
Base-Backbone interact. energy: -0.004
local terms energy: -160.518944
where:
bonds (distance) C4'-P energy: -29.531
bonds (distance) P-C4' energy: -27.503
flat angles C4'-P-C4' energy: -33.110
flat angles P-C4'-P energy: -22.653
tors. eta vs tors. theta energy: -47.722
Dist. restrs. and SS energy: 0.247 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.755 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 467
Temperature: 1.100000
Total energy: -519.606524 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.606524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.931015 (E_RNA)
where:
Base-Base interactions energy: -374.412
where: short stacking energy: -145.540
Base-Backbone interact. energy: -0.002
local terms energy: -145.517664
where:
bonds (distance) C4'-P energy: -28.416
bonds (distance) P-C4' energy: -25.581
flat angles C4'-P-C4' energy: -28.535
flat angles P-C4'-P energy: -19.107
tors. eta vs tors. theta energy: -43.878
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: 1
=====================================
Write number: 467
Temperature: 1.150000
Total energy: -529.573541 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.573541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.083811 (E_RNA)
where:
Base-Base interactions energy: -379.350
where: short stacking energy: -148.817
Base-Backbone interact. energy: -0.041
local terms energy: -151.262346
where:
bonds (distance) C4'-P energy: -25.316
bonds (distance) P-C4' energy: -25.883
flat angles C4'-P-C4' energy: -30.821
flat angles P-C4'-P energy: -22.537
tors. eta vs tors. theta energy: -46.706
Dist. restrs. and SS energy: 0.510 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.570 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 467
Temperature: 1.200000
Total energy: -512.951001 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.951001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.401811 (E_RNA)
where:
Base-Base interactions energy: -374.476
where: short stacking energy: -150.419
Base-Backbone interact. energy: -0.022
local terms energy: -138.904070
where:
bonds (distance) C4'-P energy: -19.542
bonds (distance) P-C4' energy: -20.659
flat angles C4'-P-C4' energy: -30.801
flat angles P-C4'-P energy: -21.902
tors. eta vs tors. theta energy: -46.001
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: 2
=====================================
Write number: 467
Temperature: 1.250000
Total energy: -485.791642 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -485.791642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -486.528959 (E_RNA)
where:
Base-Base interactions energy: -350.403
where: short stacking energy: -128.243
Base-Backbone interact. energy: -0.246
local terms energy: -135.879574
where:
bonds (distance) C4'-P energy: -15.779
bonds (distance) P-C4' energy: -26.220
flat angles C4'-P-C4' energy: -31.048
flat angles P-C4'-P energy: -17.622
tors. eta vs tors. theta energy: -45.211
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: 6
=====================================
Write number: 467
Temperature: 1.300000
Total energy: -473.222540 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -473.222540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -473.708085 (E_RNA)
where:
Base-Base interactions energy: -336.346
where: short stacking energy: -124.121
Base-Backbone interact. energy: -0.081
local terms energy: -137.281124
where:
bonds (distance) C4'-P energy: -18.849
bonds (distance) P-C4' energy: -28.077
flat angles C4'-P-C4' energy: -28.765
flat angles P-C4'-P energy: -19.476
tors. eta vs tors. theta energy: -42.115
Dist. restrs. and SS energy: 0.486 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 467
Temperature: 1.350000
Total energy: -439.282508 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -439.282508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -440.669911 (E_RNA)
where:
Base-Base interactions energy: -319.893
where: short stacking energy: -117.671
Base-Backbone interact. energy: 0.885
local terms energy: -122.825375
where:
bonds (distance) C4'-P energy: -24.412
bonds (distance) P-C4' energy: -30.564
flat angles C4'-P-C4' energy: -22.413
flat angles P-C4'-P energy: -15.835
tors. eta vs tors. theta energy: -29.602
Dist. restrs. and SS energy: 1.387 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.163 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 468
Temperature: 0.900000
Total energy: -560.620742 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.620742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.951550 (E_RNA)
where:
Base-Base interactions energy: -399.163
where: short stacking energy: -154.394
Base-Backbone interact. energy: -0.123
local terms energy: -161.665067
where:
bonds (distance) C4'-P energy: -29.406
bonds (distance) P-C4' energy: -26.595
flat angles C4'-P-C4' energy: -33.563
flat angles P-C4'-P energy: -24.017
tors. eta vs tors. theta energy: -48.085
Dist. restrs. and SS energy: 0.331 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 468
Temperature: 0.950000
Total energy: -551.533042 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.533042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.724965 (E_RNA)
where:
Base-Base interactions energy: -395.297
where: short stacking energy: -155.956
Base-Backbone interact. energy: -0.125
local terms energy: -158.067475
where:
bonds (distance) C4'-P energy: -30.399
bonds (distance) P-C4' energy: -24.324
flat angles C4'-P-C4' energy: -31.143
flat angles P-C4'-P energy: -25.011
tors. eta vs tors. theta energy: -47.191
Dist. restrs. and SS energy: 0.192 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.764 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 468
Temperature: 1.000000
Total energy: -543.845388 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.845388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.034887 (E_RNA)
where:
Base-Base interactions energy: -380.750
where: short stacking energy: -151.667
Base-Backbone interact. energy: -0.002
local terms energy: -163.879090
where:
bonds (distance) C4'-P energy: -27.667
bonds (distance) P-C4' energy: -27.539
flat angles C4'-P-C4' energy: -32.032
flat angles P-C4'-P energy: -24.874
tors. eta vs tors. theta energy: -51.767
Dist. restrs. and SS energy: 0.189 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.596 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 468
Temperature: 1.050000
Total energy: -524.425854 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.425854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.510767 (E_RNA)
where:
Base-Base interactions energy: -378.294
where: short stacking energy: -144.573
Base-Backbone interact. energy: 2.637
local terms energy: -148.854669
where:
bonds (distance) C4'-P energy: -27.481
bonds (distance) P-C4' energy: -26.015
flat angles C4'-P-C4' energy: -33.077
flat angles P-C4'-P energy: -21.581
tors. eta vs tors. theta energy: -40.701
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: 1
=====================================
Write number: 468
Temperature: 1.100000
Total energy: -521.621390 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.621390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.775754 (E_RNA)
where:
Base-Base interactions energy: -376.016
where: short stacking energy: -147.294
Base-Backbone interact. energy: -0.013
local terms energy: -145.746407
where:
bonds (distance) C4'-P energy: -24.968
bonds (distance) P-C4' energy: -22.658
flat angles C4'-P-C4' energy: -31.966
flat angles P-C4'-P energy: -21.014
tors. eta vs tors. theta energy: -45.141
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: 4
=====================================
Write number: 468
Temperature: 1.150000
Total energy: -515.895681 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.895681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.094424 (E_RNA)
where:
Base-Base interactions energy: -373.912
where: short stacking energy: -146.221
Base-Backbone interact. energy: -0.001
local terms energy: -142.180786
where:
bonds (distance) C4'-P energy: -21.267
bonds (distance) P-C4' energy: -24.339
flat angles C4'-P-C4' energy: -28.460
flat angles P-C4'-P energy: -21.566
tors. eta vs tors. theta energy: -46.549
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: 5
=====================================
Write number: 468
Temperature: 1.200000
Total energy: -510.000598 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.000598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.250823 (E_RNA)
where:
Base-Base interactions energy: -373.591
where: short stacking energy: -150.187
Base-Backbone interact. energy: -0.029
local terms energy: -138.715237
where:
bonds (distance) C4'-P energy: -23.978
bonds (distance) P-C4' energy: -23.907
flat angles C4'-P-C4' energy: -28.776
flat angles P-C4'-P energy: -17.179
tors. eta vs tors. theta energy: -44.875
Dist. restrs. and SS energy: 0.250 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.084 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 468
Temperature: 1.250000
Total energy: -509.534063 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.534063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.799010 (E_RNA)
where:
Base-Base interactions energy: -366.018
where: short stacking energy: -146.367
Base-Backbone interact. energy: -0.246
local terms energy: -143.790574
where:
bonds (distance) C4'-P energy: -24.888
bonds (distance) P-C4' energy: -27.948
flat angles C4'-P-C4' energy: -32.136
flat angles P-C4'-P energy: -15.240
tors. eta vs tors. theta energy: -43.577
Dist. restrs. and SS energy: 0.265 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.256 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 468
Temperature: 1.300000
Total energy: -479.023985 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -479.023985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -479.823086 (E_RNA)
where:
Base-Base interactions energy: -349.750
where: short stacking energy: -133.519
Base-Backbone interact. energy: 1.865
local terms energy: -131.938033
where:
bonds (distance) C4'-P energy: -24.193
bonds (distance) P-C4' energy: -22.562
flat angles C4'-P-C4' energy: -25.883
flat angles P-C4'-P energy: -16.515
tors. eta vs tors. theta energy: -42.784
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: 10, replica: 3
=====================================
Write number: 468
Temperature: 1.350000
Total energy: -426.634390 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -426.634390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -427.979160 (E_RNA)
where:
Base-Base interactions energy: -304.902
where: short stacking energy: -108.795
Base-Backbone interact. energy: -0.251
local terms energy: -122.826772
where:
bonds (distance) C4'-P energy: -25.396
bonds (distance) P-C4' energy: -29.146
flat angles C4'-P-C4' energy: -26.229
flat angles P-C4'-P energy: -9.352
tors. eta vs tors. theta energy: -32.704
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: 1, replica: 10
=====================================
Write number: 469
Temperature: 0.900000
Total energy: -570.459307 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -570.459307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -570.852699 (E_RNA)
where:
Base-Base interactions energy: -403.906
where: short stacking energy: -159.838
Base-Backbone interact. energy: -0.002
local terms energy: -166.945220
where:
bonds (distance) C4'-P energy: -30.688
bonds (distance) P-C4' energy: -24.479
flat angles C4'-P-C4' energy: -35.808
flat angles P-C4'-P energy: -25.458
tors. eta vs tors. theta energy: -50.511
Dist. restrs. and SS energy: 0.393 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 469
Temperature: 0.950000
Total energy: -549.632083 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.632083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.963752 (E_RNA)
where:
Base-Base interactions energy: -394.752
where: short stacking energy: -156.874
Base-Backbone interact. energy: -0.163
local terms energy: -155.206170
where:
bonds (distance) C4'-P energy: -28.126
bonds (distance) P-C4' energy: -24.503
flat angles C4'-P-C4' energy: -29.897
flat angles P-C4'-P energy: -23.436
tors. eta vs tors. theta energy: -49.245
Dist. restrs. and SS energy: 0.332 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.157 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 469
Temperature: 1.000000
Total energy: -550.402032 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.402032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.523570 (E_RNA)
where:
Base-Base interactions energy: -394.029
where: short stacking energy: -155.777
Base-Backbone interact. energy: -0.006
local terms energy: -156.488631
where:
bonds (distance) C4'-P energy: -22.763
bonds (distance) P-C4' energy: -24.995
flat angles C4'-P-C4' energy: -32.392
flat angles P-C4'-P energy: -24.235
tors. eta vs tors. theta energy: -52.104
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: 1
=====================================
Write number: 469
Temperature: 1.050000
Total energy: -544.099052 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.099052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.295511 (E_RNA)
where:
Base-Base interactions energy: -382.439
where: short stacking energy: -149.676
Base-Backbone interact. energy: -0.002
local terms energy: -161.854454
where:
bonds (distance) C4'-P energy: -29.013
bonds (distance) P-C4' energy: -31.495
flat angles C4'-P-C4' energy: -35.124
flat angles P-C4'-P energy: -21.266
tors. eta vs tors. theta energy: -44.957
Dist. restrs. and SS energy: 0.196 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 469
Temperature: 1.100000
Total energy: -532.174501 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.174501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.399695 (E_RNA)
where:
Base-Base interactions energy: -383.483
where: short stacking energy: -147.129
Base-Backbone interact. energy: -0.074
local terms energy: -149.683181
where:
bonds (distance) C4'-P energy: -29.848
bonds (distance) P-C4' energy: -18.169
flat angles C4'-P-C4' energy: -32.341
flat angles P-C4'-P energy: -23.606
tors. eta vs tors. theta energy: -45.718
Dist. restrs. and SS energy: 0.225 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.840 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 469
Temperature: 1.150000
Total energy: -529.013027 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.013027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.638794 (E_RNA)
where:
Base-Base interactions energy: -374.282
where: short stacking energy: -150.275
Base-Backbone interact. energy: -0.195
local terms energy: -155.161835
where:
bonds (distance) C4'-P energy: -23.620
bonds (distance) P-C4' energy: -30.750
flat angles C4'-P-C4' energy: -30.038
flat angles P-C4'-P energy: -20.600
tors. eta vs tors. theta energy: -50.154
Dist. restrs. and SS energy: 0.626 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 469
Temperature: 1.200000
Total energy: -517.877038 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.877038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.170182 (E_RNA)
where:
Base-Base interactions energy: -375.162
where: short stacking energy: -140.808
Base-Backbone interact. energy: -0.157
local terms energy: -142.851992
where:
bonds (distance) C4'-P energy: -23.333
bonds (distance) P-C4' energy: -25.129
flat angles C4'-P-C4' energy: -28.967
flat angles P-C4'-P energy: -22.852
tors. eta vs tors. theta energy: -42.571
Dist. restrs. and SS energy: 0.293 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 469
Temperature: 1.250000
Total energy: -518.621607 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.621607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.877270 (E_RNA)
where:
Base-Base interactions energy: -373.167
where: short stacking energy: -150.431
Base-Backbone interact. energy: -0.636
local terms energy: -148.271550
where:
bonds (distance) C4'-P energy: -23.590
bonds (distance) P-C4' energy: -31.912
flat angles C4'-P-C4' energy: -29.373
flat angles P-C4'-P energy: -18.221
tors. eta vs tors. theta energy: -45.175
Dist. restrs. and SS energy: 0.256 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.197 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 469
Temperature: 1.300000
Total energy: -493.672993 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -493.672993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -493.846626 (E_RNA)
where:
Base-Base interactions energy: -360.868
where: short stacking energy: -138.715
Base-Backbone interact. energy: -0.176
local terms energy: -133.216776
where:
bonds (distance) C4'-P energy: -29.213
bonds (distance) P-C4' energy: -17.982
flat angles C4'-P-C4' energy: -21.212
flat angles P-C4'-P energy: -16.957
tors. eta vs tors. theta energy: -47.852
Dist. restrs. and SS energy: 0.174 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.414 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 469
Temperature: 1.350000
Total energy: -421.177340 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -421.177340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -422.009989 (E_RNA)
where:
Base-Base interactions energy: -301.337
where: short stacking energy: -112.466
Base-Backbone interact. energy: -0.265
local terms energy: -120.407208
where:
bonds (distance) C4'-P energy: -22.705
bonds (distance) P-C4' energy: -22.361
flat angles C4'-P-C4' energy: -24.721
flat angles P-C4'-P energy: -15.051
tors. eta vs tors. theta energy: -35.569
Dist. restrs. and SS energy: 0.833 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 470
Temperature: 0.900000
Total energy: -566.232458 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -566.232458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -566.524876 (E_RNA)
where:
Base-Base interactions energy: -405.948
where: short stacking energy: -160.377
Base-Backbone interact. energy: -0.002
local terms energy: -160.574961
where:
bonds (distance) C4'-P energy: -27.868
bonds (distance) P-C4' energy: -27.088
flat angles C4'-P-C4' energy: -34.430
flat angles P-C4'-P energy: -24.069
tors. eta vs tors. theta energy: -47.120
Dist. restrs. and SS energy: 0.292 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 470
Temperature: 0.950000
Total energy: -553.338722 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.338722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.589659 (E_RNA)
where:
Base-Base interactions energy: -388.632
where: short stacking energy: -153.897
Base-Backbone interact. energy: -0.001
local terms energy: -166.552893
where:
bonds (distance) C4'-P energy: -32.237
bonds (distance) P-C4' energy: -30.665
flat angles C4'-P-C4' energy: -30.219
flat angles P-C4'-P energy: -23.889
tors. eta vs tors. theta energy: -49.543
Dist. restrs. and SS energy: 0.251 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.597 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 470
Temperature: 1.000000
Total energy: -545.515694 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.515694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.549792 (E_RNA)
where:
Base-Base interactions energy: -393.883
where: short stacking energy: -155.045
Base-Backbone interact. energy: -0.107
local terms energy: -151.559322
where:
bonds (distance) C4'-P energy: -24.182
bonds (distance) P-C4' energy: -24.586
flat angles C4'-P-C4' energy: -32.822
flat angles P-C4'-P energy: -23.400
tors. eta vs tors. theta energy: -46.569
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: 4, replica: 1
=====================================
Write number: 470
Temperature: 1.050000
Total energy: -549.848255 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.848255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.952140 (E_RNA)
where:
Base-Base interactions energy: -395.714
where: short stacking energy: -154.883
Base-Backbone interact. energy: -0.047
local terms energy: -154.191287
where:
bonds (distance) C4'-P energy: -27.377
bonds (distance) P-C4' energy: -22.582
flat angles C4'-P-C4' energy: -29.565
flat angles P-C4'-P energy: -26.241
tors. eta vs tors. theta energy: -48.427
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: 5
=====================================
Write number: 470
Temperature: 1.100000
Total energy: -523.722661 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.722661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.338786 (E_RNA)
where:
Base-Base interactions energy: -378.242
where: short stacking energy: -148.012
Base-Backbone interact. energy: -0.236
local terms energy: -145.860845
where:
bonds (distance) C4'-P energy: -26.678
bonds (distance) P-C4' energy: -26.239
flat angles C4'-P-C4' energy: -27.928
flat angles P-C4'-P energy: -19.087
tors. eta vs tors. theta energy: -45.929
Dist. restrs. and SS energy: 0.616 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 470
Temperature: 1.150000
Total energy: -529.059073 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.059073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.314417 (E_RNA)
where:
Base-Base interactions energy: -377.645
where: short stacking energy: -147.298
Base-Backbone interact. energy: -0.033
local terms energy: -151.951257
where:
bonds (distance) C4'-P energy: -31.479
bonds (distance) P-C4' energy: -25.017
flat angles C4'-P-C4' energy: -29.886
flat angles P-C4'-P energy: -17.373
tors. eta vs tors. theta energy: -48.196
Dist. restrs. and SS energy: 0.255 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.315 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 470
Temperature: 1.200000
Total energy: -513.542383 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.542383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.818073 (E_RNA)
where:
Base-Base interactions energy: -373.926
where: short stacking energy: -147.800
Base-Backbone interact. energy: 0.304
local terms energy: -140.196803
where:
bonds (distance) C4'-P energy: -23.542
bonds (distance) P-C4' energy: -21.358
flat angles C4'-P-C4' energy: -27.491
flat angles P-C4'-P energy: -23.015
tors. eta vs tors. theta energy: -44.791
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: 8, replica: 2
=====================================
Write number: 470
Temperature: 1.250000
Total energy: -509.095942 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.095942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.346342 (E_RNA)
where:
Base-Base interactions energy: -371.658
where: short stacking energy: -139.047
Base-Backbone interact. energy: -0.042
local terms energy: -138.697141
where:
bonds (distance) C4'-P energy: -22.222
bonds (distance) P-C4' energy: -19.131
flat angles C4'-P-C4' energy: -28.618
flat angles P-C4'-P energy: -25.774
tors. eta vs tors. theta energy: -42.953
Dist. restrs. and SS energy: 0.250 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.051 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 470
Temperature: 1.300000
Total energy: -482.633769 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -482.633769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -482.907588 (E_RNA)
where:
Base-Base interactions energy: -355.271
where: short stacking energy: -138.677
Base-Backbone interact. energy: -0.062
local terms energy: -127.695474
where:
bonds (distance) C4'-P energy: -19.081
bonds (distance) P-C4' energy: -21.631
flat angles C4'-P-C4' energy: -21.941
flat angles P-C4'-P energy: -20.589
tors. eta vs tors. theta energy: -44.454
Dist. restrs. and SS energy: 0.274 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.121 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 470
Temperature: 1.350000
Total energy: -428.890692 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -428.890692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -429.628626 (E_RNA)
where:
Base-Base interactions energy: -323.586
where: short stacking energy: -111.389
Base-Backbone interact. energy: 1.751
local terms energy: -107.969106
where:
bonds (distance) C4'-P energy: -19.334
bonds (distance) P-C4' energy: -20.864
flat angles C4'-P-C4' energy: -25.690
flat angles P-C4'-P energy: -11.408
tors. eta vs tors. theta energy: -30.674
Dist. restrs. and SS energy: 0.738 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.175 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 471
Temperature: 0.900000
Total energy: -569.230754 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -569.230754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -569.453739 (E_RNA)
where:
Base-Base interactions energy: -405.026
where: short stacking energy: -164.512
Base-Backbone interact. energy: -0.001
local terms energy: -164.427076
where:
bonds (distance) C4'-P energy: -31.368
bonds (distance) P-C4' energy: -26.352
flat angles C4'-P-C4' energy: -31.324
flat angles P-C4'-P energy: -23.302
tors. eta vs tors. theta energy: -52.082
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: 9
=====================================
Write number: 471
Temperature: 0.950000
Total energy: -547.916024 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.916024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.229901 (E_RNA)
where:
Base-Base interactions energy: -393.465
where: short stacking energy: -152.365
Base-Backbone interact. energy: -0.712
local terms energy: -154.052911
where:
bonds (distance) C4'-P energy: -29.645
bonds (distance) P-C4' energy: -23.701
flat angles C4'-P-C4' energy: -32.794
flat angles P-C4'-P energy: -23.148
tors. eta vs tors. theta energy: -44.765
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: 7
=====================================
Write number: 471
Temperature: 1.000000
Total energy: -550.922076 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.922076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.208214 (E_RNA)
where:
Base-Base interactions energy: -400.255
where: short stacking energy: -159.750
Base-Backbone interact. energy: -0.239
local terms energy: -150.713621
where:
bonds (distance) C4'-P energy: -20.721
bonds (distance) P-C4' energy: -28.096
flat angles C4'-P-C4' energy: -27.494
flat angles P-C4'-P energy: -24.157
tors. eta vs tors. theta energy: -50.245
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: 5
=====================================
Write number: 471
Temperature: 1.050000
Total energy: -533.423920 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.423920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.677059 (E_RNA)
where:
Base-Base interactions energy: -382.256
where: short stacking energy: -148.945
Base-Backbone interact. energy: -0.124
local terms energy: -151.297290
where:
bonds (distance) C4'-P energy: -24.778
bonds (distance) P-C4' energy: -25.299
flat angles C4'-P-C4' energy: -35.716
flat angles P-C4'-P energy: -22.292
tors. eta vs tors. theta energy: -43.213
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: 1
=====================================
Write number: 471
Temperature: 1.100000
Total energy: -532.491961 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.491961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.554079 (E_RNA)
where:
Base-Base interactions energy: -391.606
where: short stacking energy: -154.303
Base-Backbone interact. energy: -0.060
local terms energy: -140.887950
where:
bonds (distance) C4'-P energy: -21.105
bonds (distance) P-C4' energy: -22.750
flat angles C4'-P-C4' energy: -29.467
flat angles P-C4'-P energy: -22.479
tors. eta vs tors. theta energy: -45.087
Dist. restrs. and SS energy: 0.062 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 471
Temperature: 1.150000
Total energy: -512.930762 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.930762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.940108 (E_RNA)
where:
Base-Base interactions energy: -374.754
where: short stacking energy: -142.060
Base-Backbone interact. energy: -0.085
local terms energy: -138.101832
where:
bonds (distance) C4'-P energy: -18.989
bonds (distance) P-C4' energy: -26.898
flat angles C4'-P-C4' energy: -27.999
flat angles P-C4'-P energy: -19.147
tors. eta vs tors. theta energy: -45.069
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: 7, replica: 8
=====================================
Write number: 471
Temperature: 1.200000
Total energy: -520.952032 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.952032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.393912 (E_RNA)
where:
Base-Base interactions energy: -372.575
where: short stacking energy: -141.300
Base-Backbone interact. energy: -0.024
local terms energy: -148.794537
where:
bonds (distance) C4'-P energy: -26.938
bonds (distance) P-C4' energy: -24.649
flat angles C4'-P-C4' energy: -32.849
flat angles P-C4'-P energy: -22.646
tors. eta vs tors. theta energy: -41.712
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: 6
=====================================
Write number: 471
Temperature: 1.250000
Total energy: -500.439734 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.439734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.812723 (E_RNA)
where:
Base-Base interactions energy: -363.080
where: short stacking energy: -133.257
Base-Backbone interact. energy: -0.018
local terms energy: -138.689952
where:
bonds (distance) C4'-P energy: -24.782
bonds (distance) P-C4' energy: -21.944
flat angles C4'-P-C4' energy: -23.559
flat angles P-C4'-P energy: -24.795
tors. eta vs tors. theta energy: -43.610
Dist. restrs. and SS energy: 0.373 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.975 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 471
Temperature: 1.300000
Total energy: -495.211721 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -495.211721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -496.955882 (E_RNA)
where:
Base-Base interactions energy: -358.494
where: short stacking energy: -138.211
Base-Backbone interact. energy: -0.072
local terms energy: -138.389672
where:
bonds (distance) C4'-P energy: -24.328
bonds (distance) P-C4' energy: -20.781
flat angles C4'-P-C4' energy: -27.561
flat angles P-C4'-P energy: -23.456
tors. eta vs tors. theta energy: -42.264
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: 10, replica: 3
=====================================
Write number: 471
Temperature: 1.350000
Total energy: -426.592183 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -426.592183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -427.407899 (E_RNA)
where:
Base-Base interactions energy: -304.741
where: short stacking energy: -108.746
Base-Backbone interact. energy: -0.177
local terms energy: -123.909778
where:
bonds (distance) C4'-P energy: -23.406
bonds (distance) P-C4' energy: -23.854
flat angles C4'-P-C4' energy: -26.012
flat angles P-C4'-P energy: -18.814
tors. eta vs tors. theta energy: -31.823
Dist. restrs. and SS energy: 0.816 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.420 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 472
Temperature: 0.900000
Total energy: -560.758980 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -560.758980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.873245 (E_RNA)
where:
Base-Base interactions energy: -403.087
where: short stacking energy: -163.649
Base-Backbone interact. energy: -0.076
local terms energy: -157.709652
where:
bonds (distance) C4'-P energy: -31.289
bonds (distance) P-C4' energy: -26.761
flat angles C4'-P-C4' energy: -31.793
flat angles P-C4'-P energy: -18.393
tors. eta vs tors. theta energy: -49.473
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: 10
=====================================
Write number: 472
Temperature: 0.950000
Total energy: -551.374709 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.374709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.653237 (E_RNA)
where:
Base-Base interactions energy: -392.684
where: short stacking energy: -152.087
Base-Backbone interact. energy: -0.070
local terms energy: -160.064211
where:
bonds (distance) C4'-P energy: -22.837
bonds (distance) P-C4' energy: -30.096
flat angles C4'-P-C4' energy: -31.491
flat angles P-C4'-P energy: -26.280
tors. eta vs tors. theta energy: -49.361
Dist. restrs. and SS energy: 0.279 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.165 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 472
Temperature: 1.000000
Total energy: -545.056452 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.056452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.369794 (E_RNA)
where:
Base-Base interactions energy: -392.570
where: short stacking energy: -156.151
Base-Backbone interact. energy: -0.175
local terms energy: -152.624409
where:
bonds (distance) C4'-P energy: -23.187
bonds (distance) P-C4' energy: -27.815
flat angles C4'-P-C4' energy: -29.713
flat angles P-C4'-P energy: -24.222
tors. eta vs tors. theta energy: -47.687
Dist. restrs. and SS energy: 0.313 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 472
Temperature: 1.050000
Total energy: -551.612034 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.612034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.940206 (E_RNA)
where:
Base-Base interactions energy: -396.408
where: short stacking energy: -158.406
Base-Backbone interact. energy: -0.159
local terms energy: -155.888305
where:
bonds (distance) C4'-P energy: -24.894
bonds (distance) P-C4' energy: -28.810
flat angles C4'-P-C4' energy: -33.168
flat angles P-C4'-P energy: -22.503
tors. eta vs tors. theta energy: -46.514
Dist. restrs. and SS energy: 0.328 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.515 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 472
Temperature: 1.100000
Total energy: -516.382809 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.382809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.621313 (E_RNA)
where:
Base-Base interactions energy: -383.346
where: short stacking energy: -148.326
Base-Backbone interact. energy: -0.007
local terms energy: -133.268340
where:
bonds (distance) C4'-P energy: -15.966
bonds (distance) P-C4' energy: -27.391
flat angles C4'-P-C4' energy: -23.569
flat angles P-C4'-P energy: -22.675
tors. eta vs tors. theta energy: -43.668
Dist. restrs. and SS energy: 0.239 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 472
Temperature: 1.150000
Total energy: -536.582892 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.582892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.942265 (E_RNA)
where:
Base-Base interactions energy: -381.446
where: short stacking energy: -152.253
Base-Backbone interact. energy: -0.014
local terms energy: -155.482508
where:
bonds (distance) C4'-P energy: -26.979
bonds (distance) P-C4' energy: -26.369
flat angles C4'-P-C4' energy: -34.174
flat angles P-C4'-P energy: -20.611
tors. eta vs tors. theta energy: -47.350
Dist. restrs. and SS energy: 0.359 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 472
Temperature: 1.200000
Total energy: -512.757742 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.757742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.224054 (E_RNA)
where:
Base-Base interactions energy: -376.727
where: short stacking energy: -148.925
Base-Backbone interact. energy: -0.002
local terms energy: -137.166648
where:
bonds (distance) C4'-P energy: -19.575
bonds (distance) P-C4' energy: -22.856
flat angles C4'-P-C4' energy: -30.012
flat angles P-C4'-P energy: -17.921
tors. eta vs tors. theta energy: -46.802
Dist. restrs. and SS energy: 0.466 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.672 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 472
Temperature: 1.250000
Total energy: -500.692542 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.692542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.714969 (E_RNA)
where:
Base-Base interactions energy: -355.655
where: short stacking energy: -138.066
Base-Backbone interact. energy: -0.247
local terms energy: -146.822995
where:
bonds (distance) C4'-P energy: -30.871
bonds (distance) P-C4' energy: -21.649
flat angles C4'-P-C4' energy: -30.032
flat angles P-C4'-P energy: -20.708
tors. eta vs tors. theta energy: -43.562
Dist. restrs. and SS energy: 1.022 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.010 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 472
Temperature: 1.300000
Total energy: -506.960008 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.960008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.419370 (E_RNA)
where:
Base-Base interactions energy: -367.716
where: short stacking energy: -140.829
Base-Backbone interact. energy: -0.110
local terms energy: -139.593317
where:
bonds (distance) C4'-P energy: -23.795
bonds (distance) P-C4' energy: -24.628
flat angles C4'-P-C4' energy: -31.338
flat angles P-C4'-P energy: -14.776
tors. eta vs tors. theta energy: -45.057
Dist. restrs. and SS energy: 0.459 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 472
Temperature: 1.350000
Total energy: -395.861722 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -395.861722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -401.365568 (E_RNA)
where:
Base-Base interactions energy: -297.768
where: short stacking energy: -106.831
Base-Backbone interact. energy: -0.676
local terms energy: -103.309062
where:
bonds (distance) C4'-P energy: -12.655
bonds (distance) P-C4' energy: -18.148
flat angles C4'-P-C4' energy: -19.805
flat angles P-C4'-P energy: -20.082
tors. eta vs tors. theta energy: -32.619
Dist. restrs. and SS energy: 5.504 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.388 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 473
Temperature: 0.900000
Total energy: -558.902623 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.902623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.068937 (E_RNA)
where:
Base-Base interactions energy: -401.564
where: short stacking energy: -159.782
Base-Backbone interact. energy: -0.001
local terms energy: -157.503961
where:
bonds (distance) C4'-P energy: -28.110
bonds (distance) P-C4' energy: -23.952
flat angles C4'-P-C4' energy: -29.892
flat angles P-C4'-P energy: -25.202
tors. eta vs tors. theta energy: -50.348
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: 473
Temperature: 0.950000
Total energy: -558.185666 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -558.185666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.386881 (E_RNA)
where:
Base-Base interactions energy: -389.504
where: short stacking energy: -155.603
Base-Backbone interact. energy: -0.002
local terms energy: -168.880429
where:
bonds (distance) C4'-P energy: -28.243
bonds (distance) P-C4' energy: -29.951
flat angles C4'-P-C4' energy: -35.477
flat angles P-C4'-P energy: -23.698
tors. eta vs tors. theta energy: -51.511
Dist. restrs. and SS energy: 0.201 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 473
Temperature: 1.000000
Total energy: -543.862336 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.862336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.108316 (E_RNA)
where:
Base-Base interactions energy: -387.387
where: short stacking energy: -150.720
Base-Backbone interact. energy: -0.001
local terms energy: -157.223924
where:
bonds (distance) C4'-P energy: -23.805
bonds (distance) P-C4' energy: -28.725
flat angles C4'-P-C4' energy: -30.179
flat angles P-C4'-P energy: -25.570
tors. eta vs tors. theta energy: -48.944
Dist. restrs. and SS energy: 0.246 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.504 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 473
Temperature: 1.050000
Total energy: -535.860251 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.860251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.911203 (E_RNA)
where:
Base-Base interactions energy: -382.081
where: short stacking energy: -150.846
Base-Backbone interact. energy: -0.245
local terms energy: -153.585372
where:
bonds (distance) C4'-P energy: -25.270
bonds (distance) P-C4' energy: -30.874
flat angles C4'-P-C4' energy: -31.485
flat angles P-C4'-P energy: -18.532
tors. eta vs tors. theta energy: -47.426
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: 1
=====================================
Write number: 473
Temperature: 1.100000
Total energy: -525.837931 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.837931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.214371 (E_RNA)
where:
Base-Base interactions energy: -382.349
where: short stacking energy: -145.914
Base-Backbone interact. energy: -0.076
local terms energy: -143.789083
where:
bonds (distance) C4'-P energy: -24.837
bonds (distance) P-C4' energy: -28.987
flat angles C4'-P-C4' energy: -26.466
flat angles P-C4'-P energy: -19.730
tors. eta vs tors. theta energy: -43.769
Dist. restrs. and SS energy: 0.376 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 473
Temperature: 1.150000
Total energy: -515.663206 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.663206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.199734 (E_RNA)
where:
Base-Base interactions energy: -374.584
where: short stacking energy: -150.284
Base-Backbone interact. energy: -0.002
local terms energy: -141.613643
where:
bonds (distance) C4'-P energy: -19.216
bonds (distance) P-C4' energy: -29.904
flat angles C4'-P-C4' energy: -30.889
flat angles P-C4'-P energy: -18.547
tors. eta vs tors. theta energy: -43.059
Dist. restrs. and SS energy: 0.537 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 473
Temperature: 1.200000
Total energy: -514.605892 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.605892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.643805 (E_RNA)
where:
Base-Base interactions energy: -365.896
where: short stacking energy: -142.014
Base-Backbone interact. energy: 0.087
local terms energy: -149.062404
where:
bonds (distance) C4'-P energy: -24.472
bonds (distance) P-C4' energy: -32.235
flat angles C4'-P-C4' energy: -28.345
flat angles P-C4'-P energy: -21.127
tors. eta vs tors. theta energy: -42.882
Dist. restrs. and SS energy: 0.038 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.228 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 473
Temperature: 1.250000
Total energy: -514.892883 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.892883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.410164 (E_RNA)
where:
Base-Base interactions energy: -373.793
where: short stacking energy: -144.690
Base-Backbone interact. energy: -0.097
local terms energy: -142.766377
where:
bonds (distance) C4'-P energy: -25.858
bonds (distance) P-C4' energy: -23.167
flat angles C4'-P-C4' energy: -24.626
flat angles P-C4'-P energy: -22.600
tors. eta vs tors. theta energy: -46.515
Dist. restrs. and SS energy: 0.517 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.246 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 473
Temperature: 1.300000
Total energy: -499.153300 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.153300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.764100 (E_RNA)
where:
Base-Base interactions energy: -353.449
where: short stacking energy: -136.265
Base-Backbone interact. energy: -0.175
local terms energy: -146.363409
where:
bonds (distance) C4'-P energy: -22.729
bonds (distance) P-C4' energy: -22.999
flat angles C4'-P-C4' energy: -29.544
flat angles P-C4'-P energy: -22.734
tors. eta vs tors. theta energy: -48.357
Dist. restrs. and SS energy: 0.611 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.223 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 473
Temperature: 1.350000
Total energy: -385.573440 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -385.573440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -391.680824 (E_RNA)
where:
Base-Base interactions energy: -290.921
where: short stacking energy: -111.462
Base-Backbone interact. energy: -0.451
local terms energy: -100.309373
where:
bonds (distance) C4'-P energy: -20.158
bonds (distance) P-C4' energy: -19.889
flat angles C4'-P-C4' energy: -24.350
flat angles P-C4'-P energy: -8.073
tors. eta vs tors. theta energy: -27.840
Dist. restrs. and SS energy: 6.107 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
out arg RESULTS//1/STAT3-f7534b65_01
DONE
DONE
DONE
DONE
DONE
DONE
DONE
DONE
DONE
DONE
DONE
DONE
DONE
DONE
DONE
DONE
DONE
DONE
DONE
DONE
==================================
temp. level: 1, replica: 9
=====================================
Write number: 474
Temperature: 0.900000
Total energy: -561.372828 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -561.372828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.593702 (E_RNA)
where:
Base-Base interactions energy: -395.365
where: short stacking energy: -159.393
Base-Backbone interact. energy: 1.000
local terms energy: -167.228625
where:
bonds (distance) C4'-P energy: -26.976
bonds (distance) P-C4' energy: -32.621
flat angles C4'-P-C4' energy: -33.233
flat angles P-C4'-P energy: -25.357
tors. eta vs tors. theta energy: -49.042
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: 2, replica: 7
=====================================
Write number: 474
Temperature: 0.950000
Total energy: -554.384508 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -554.384508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.746292 (E_RNA)
where:
Base-Base interactions energy: -394.325
where: short stacking energy: -152.498
Base-Backbone interact. energy: -0.007
local terms energy: -160.413741
where:
bonds (distance) C4'-P energy: -29.021
bonds (distance) P-C4' energy: -24.686
flat angles C4'-P-C4' energy: -32.116
flat angles P-C4'-P energy: -24.673
tors. eta vs tors. theta energy: -49.918
Dist. restrs. and SS energy: 0.362 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 474
Temperature: 1.000000
Total energy: -546.943200 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.943200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.118377 (E_RNA)
where:
Base-Base interactions energy: -386.565
where: short stacking energy: -150.042
Base-Backbone interact. energy: -0.012
local terms energy: -160.541879
where:
bonds (distance) C4'-P energy: -22.011
bonds (distance) P-C4' energy: -34.098
flat angles C4'-P-C4' energy: -27.703
flat angles P-C4'-P energy: -28.395
tors. eta vs tors. theta energy: -48.334
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: 5
=====================================
Write number: 474
Temperature: 1.050000
Total energy: -532.677453 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.677453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.906474 (E_RNA)
where:
Base-Base interactions energy: -377.813
where: short stacking energy: -149.612
Base-Backbone interact. energy: -0.078
local terms energy: -155.015441
where:
bonds (distance) C4'-P energy: -28.534
bonds (distance) P-C4' energy: -25.361
flat angles C4'-P-C4' energy: -31.467
flat angles P-C4'-P energy: -24.034
tors. eta vs tors. theta energy: -45.619
Dist. restrs. and SS energy: 0.229 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 474
Temperature: 1.100000
Total energy: -535.666979 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.666979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.142288 (E_RNA)
where:
Base-Base interactions energy: -390.154
where: short stacking energy: -157.006
Base-Backbone interact. energy: -0.003
local terms energy: -145.985601
where:
bonds (distance) C4'-P energy: -23.424
bonds (distance) P-C4' energy: -18.219
flat angles C4'-P-C4' energy: -34.088
flat angles P-C4'-P energy: -23.744
tors. eta vs tors. theta energy: -46.510
Dist. restrs. and SS energy: 0.475 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 474
Temperature: 1.150000
Total energy: -502.515437 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.515437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.056105 (E_RNA)
where:
Base-Base interactions energy: -369.542
where: short stacking energy: -143.889
Base-Backbone interact. energy: -0.281
local terms energy: -135.480177
where:
bonds (distance) C4'-P energy: -19.052
bonds (distance) P-C4' energy: -21.538
flat angles C4'-P-C4' energy: -29.672
flat angles P-C4'-P energy: -22.180
tors. eta vs tors. theta energy: -43.038
Dist. restrs. and SS energy: 0.541 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.247 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 474
Temperature: 1.200000
Total energy: -518.374764 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.374764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.563486 (E_RNA)
where:
Base-Base interactions energy: -379.123
where: short stacking energy: -141.081
Base-Backbone interact. energy: -0.775
local terms energy: -140.704428
where:
bonds (distance) C4'-P energy: -23.182
bonds (distance) P-C4' energy: -17.319
flat angles C4'-P-C4' energy: -29.853
flat angles P-C4'-P energy: -24.461
tors. eta vs tors. theta energy: -45.889
Dist. restrs. and SS energy: 0.189 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.039 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 474
Temperature: 1.250000
Total energy: -505.162295 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.162295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.908607 (E_RNA)
where:
Base-Base interactions energy: -368.229
where: short stacking energy: -142.310
Base-Backbone interact. energy: -0.576
local terms energy: -138.555389
where:
bonds (distance) C4'-P energy: -21.109
bonds (distance) P-C4' energy: -22.156
flat angles C4'-P-C4' energy: -27.270
flat angles P-C4'-P energy: -22.903
tors. eta vs tors. theta energy: -45.118
Dist. restrs. and SS energy: 0.746 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.451 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 474
Temperature: 1.300000
Total energy: -508.398196 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.398196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.534691 (E_RNA)
where:
Base-Base interactions energy: -361.229
where: short stacking energy: -144.806
Base-Backbone interact. energy: -0.012
local terms energy: -147.556156
where:
bonds (distance) C4'-P energy: -19.566
bonds (distance) P-C4' energy: -25.124
flat angles C4'-P-C4' energy: -30.249
flat angles P-C4'-P energy: -22.421
tors. eta vs tors. theta energy: -50.197
Dist. restrs. and SS energy: 0.136 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.262 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 474
Temperature: 1.350000
Total energy: -397.332386 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -397.332386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -403.638138 (E_RNA)
where:
Base-Base interactions energy: -286.850
where: short stacking energy: -106.356
Base-Backbone interact. energy: 2.934
local terms energy: -119.722164
where:
bonds (distance) C4'-P energy: -26.041
bonds (distance) P-C4' energy: -18.130
flat angles C4'-P-C4' energy: -32.051
flat angles P-C4'-P energy: -10.909
tors. eta vs tors. theta energy: -32.592
Dist. restrs. and SS energy: 6.306 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA)